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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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/vh1_os1-2d18ff0b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_os1-2d18ff0b/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACAUAGCCGCCGAACUCAAUCCUGCGAGGGAUUGUGAUAUACAUUCUUAGGGUGUGUCGUCGUGGU 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: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 54, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 53, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 32, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 31, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 30, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 26, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 25, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 23, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 22, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 21, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 20, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 19, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 75 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -338.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706466 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 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: -468.708914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.708914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708914 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -214.173 Base-Backbone interact. energy: -0.535 local terms energy: -252.080561 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -49.035 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: -476.819979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.819979 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.538 local terms energy: -245.600747 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: -18.000 (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: -414.845599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.845599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.045599 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.450 local terms energy: -229.543146 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -28.820 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -378.765928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.765928 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.186 local terms energy: -222.801479 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -32.033 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: -357.957599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.957599 (E_RNA) where: Base-Base interactions energy: -142.044 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.122 local terms energy: -215.790969 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -22.060 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: -341.092092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.092092 (E_RNA) where: Base-Base interactions energy: -10.980 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.000 local terms energy: -330.112458 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -71.137 tors. eta vs tors. theta energy: -37.952 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: -341.065510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.065510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.065510 (E_RNA) where: Base-Base interactions energy: -11.228 where: short stacking energy: -11.228 Base-Backbone interact. energy: -0.000 local terms energy: -329.837739 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -71.040 tors. eta vs tors. theta energy: -37.774 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: 2 Temperature: 1.250000 Total energy: -370.520459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.520459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520459 (E_RNA) where: Base-Base interactions energy: -140.322 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.695 local terms energy: -193.503997 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -2.262 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -341.140634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.140634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.140634 (E_RNA) where: Base-Base interactions energy: -11.227 where: short stacking energy: -11.227 Base-Backbone interact. energy: -0.000 local terms energy: -329.913254 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -71.040 tors. eta vs tors. theta energy: -37.849 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: -341.572471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.572471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.572471 (E_RNA) where: Base-Base interactions energy: -11.659 where: short stacking energy: -11.659 Base-Backbone interact. energy: -0.000 local terms energy: -329.913254 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -71.040 tors. eta vs tors. theta energy: -37.849 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: -489.127203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.127203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527203 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -192.371 Base-Backbone interact. energy: 2.376 local terms energy: -243.013836 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -555.009292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.609292 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -180.362 Base-Backbone interact. energy: -1.098 local terms energy: -260.912750 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -51.959 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -513.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405409 (E_RNA) where: Base-Base interactions energy: -260.568 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.624 local terms energy: -225.213838 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -45.519 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -507.123210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723210 (E_RNA) where: Base-Base interactions energy: -278.802 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.007 local terms energy: -213.914274 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: -14.400 (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: 3 Temperature: 1.100000 Total energy: -422.399918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599918 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.593 local terms energy: -199.983551 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -15.193 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -433.946377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.946377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.546377 (E_RNA) where: Base-Base interactions energy: -224.950 where: short stacking energy: -132.459 Base-Backbone interact. energy: 1.405 local terms energy: -196.000905 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: -14.400 (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: 3 Temperature: 1.200000 Total energy: -425.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304366 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -104.753 Base-Backbone interact. energy: 0.645 local terms energy: -181.854042 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -7.010 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -430.617899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.617899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217899 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -126.945 Base-Backbone interact. energy: -0.605 local terms energy: -177.297702 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -14.932 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.477807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.477807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.277807 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.995 local terms energy: -148.674518 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: 0.413 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: 3 Temperature: 1.350000 Total energy: -299.520391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.520391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.120391 (E_RNA) where: Base-Base interactions energy: -128.082 where: short stacking energy: -93.433 Base-Backbone interact. energy: 0.289 local terms energy: -148.327912 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -5.959 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -627.355069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.355069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955069 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -198.802 Base-Backbone interact. energy: -1.079 local terms energy: -263.935853 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: -50.400 (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: 4 Temperature: 0.950000 Total energy: -525.996966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196966 (E_RNA) where: Base-Base interactions energy: -274.815 where: short stacking energy: -181.395 Base-Backbone interact. energy: 0.030 local terms energy: -240.412230 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -41.264 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -616.124995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.124995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124995 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -164.175 Base-Backbone interact. energy: -1.996 local terms energy: -235.743589 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -36.674 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -519.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834610 (E_RNA) where: Base-Base interactions energy: -275.664 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.174 local terms energy: -217.995955 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -28.119 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -559.667112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467112 (E_RNA) where: Base-Base interactions energy: -311.270 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.493 local terms energy: -204.703686 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -30.597 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -470.889590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489590 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -146.430 Base-Backbone interact. energy: -3.956 local terms energy: -169.889901 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -16.530 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -425.872674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072674 (E_RNA) where: Base-Base interactions energy: -219.411 where: short stacking energy: -101.285 Base-Backbone interact. energy: 0.391 local terms energy: -160.052472 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: -46.800 (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: 4 Temperature: 1.250000 Total energy: -480.485465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.485465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285465 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -111.726 Base-Backbone interact. energy: -1.151 local terms energy: -158.440703 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -13.240 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: 4 Temperature: 1.300000 Total energy: -348.480028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280028 (E_RNA) where: Base-Base interactions energy: -151.756 where: short stacking energy: -91.930 Base-Backbone interact. energy: -0.323 local terms energy: -153.200335 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: 0.990 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -318.873953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.873953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.273953 (E_RNA) where: Base-Base interactions energy: -139.019 where: short stacking energy: -82.942 Base-Backbone interact. energy: 0.777 local terms energy: -150.032423 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: 5.289 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -692.789169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.189169 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -211.035 Base-Backbone interact. energy: -0.324 local terms energy: -252.829847 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -39.307 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -654.778400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.778400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.178400 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -184.552 Base-Backbone interact. energy: -2.304 local terms energy: -238.806068 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -41.256 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -548.517430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517430 (E_RNA) where: Base-Base interactions energy: -305.942 where: short stacking energy: -200.476 Base-Backbone interact. energy: 3.882 local terms energy: -237.457151 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -37.840 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -645.885283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.885283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285283 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -200.323 Base-Backbone interact. energy: -3.778 local terms energy: -218.494940 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -43.022 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -466.916576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.316576 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.398 local terms energy: -198.506445 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -23.592 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -522.092970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.892970 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -144.457 Base-Backbone interact. energy: 0.212 local terms energy: -180.564086 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -17.258 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -468.673413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.673413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.273413 (E_RNA) where: Base-Base interactions energy: -236.815 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.590 local terms energy: -189.867980 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -13.591 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -546.598401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798401 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -160.138 Base-Backbone interact. energy: -1.917 local terms energy: -184.109871 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -31.249 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: 5 Temperature: 1.300000 Total energy: -361.612679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.612679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.012679 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -92.838 Base-Backbone interact. energy: 3.947 local terms energy: -155.024929 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -0.586 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -345.945421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.945421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945421 (E_RNA) where: Base-Base interactions energy: -152.319 where: short stacking energy: -91.838 Base-Backbone interact. energy: -2.207 local terms energy: -155.419076 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -3.160 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -741.760243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.760243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.560243 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -217.565 Base-Backbone interact. energy: -1.873 local terms energy: -261.051501 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -46.215 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -697.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.344417 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -199.417 Base-Backbone interact. energy: -1.745 local terms energy: -234.936478 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -47.716 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -684.596751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.996751 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -212.569 Base-Backbone interact. energy: -2.181 local terms energy: -233.899546 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.423 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -539.443822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843822 (E_RNA) where: Base-Base interactions energy: -287.164 where: short stacking energy: -151.667 Base-Backbone interact. energy: -1.247 local terms energy: -229.433069 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -32.637 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -607.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164353 (E_RNA) where: Base-Base interactions energy: -337.980 where: short stacking energy: -154.463 Base-Backbone interact. energy: 0.707 local terms energy: -217.891553 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -33.120 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -462.914231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.914231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714231 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -144.618 Base-Backbone interact. energy: -1.044 local terms energy: -196.739837 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -26.854 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -670.995940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.995940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595940 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -183.855 Base-Backbone interact. energy: 0.467 local terms energy: -207.912784 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -41.800 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -461.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.949161 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -125.333 Base-Backbone interact. energy: 1.114 local terms energy: -182.620384 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -18.816 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -404.251993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.251993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.051993 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -101.460 Base-Backbone interact. energy: -1.655 local terms energy: -167.380626 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -7.674 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -413.758636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.758636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358636 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.477 local terms energy: -167.163156 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -727.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.623900 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -199.567 Base-Backbone interact. energy: -0.018 local terms energy: -242.493314 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -43.032 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -723.262168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.262168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.662168 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -215.504 Base-Backbone interact. energy: -0.705 local terms energy: -245.599306 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -55.112 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: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -709.977206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.977206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.977206 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -214.235 Base-Backbone interact. energy: -2.527 local terms energy: -239.210949 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -57.468 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -739.503860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.703860 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -198.343 Base-Backbone interact. energy: 0.388 local terms energy: -231.596279 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -39.453 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -565.620149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.620149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020149 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -170.736 Base-Backbone interact. energy: 0.184 local terms energy: -199.395058 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -20.737 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -689.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166292 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -180.295 Base-Backbone interact. energy: 0.164 local terms energy: -215.836874 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -39.998 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -457.708653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.708653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.508653 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -113.104 Base-Backbone interact. energy: 1.418 local terms energy: -169.773226 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -8.357 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -510.666095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866095 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.691 local terms energy: -191.691192 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -16.634 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -481.673215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.673215 (E_RNA) where: Base-Base interactions energy: -250.893 where: short stacking energy: -122.884 Base-Backbone interact. energy: -1.090 local terms energy: -157.690072 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -15.385 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -418.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.119395 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.757 local terms energy: -166.752948 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: -48.600 (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: 8 Temperature: 0.900000 Total energy: -756.006863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.006863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.406863 (E_RNA) where: Base-Base interactions energy: -462.854 where: short stacking energy: -209.755 Base-Backbone interact. energy: -3.206 local terms energy: -232.346539 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -42.293 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -706.577112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.177112 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -190.624 Base-Backbone interact. energy: -0.832 local terms energy: -226.867662 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -31.954 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -809.692565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.692565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.492565 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -226.443 Base-Backbone interact. energy: -2.152 local terms energy: -240.058102 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -55.632 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -688.258693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.258693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.258693 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -194.897 Base-Backbone interact. energy: 0.461 local terms energy: -223.439023 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -42.254 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -769.496196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.496196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.696196 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -225.096 Base-Backbone interact. energy: -0.042 local terms energy: -246.463857 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -57.480 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -579.980165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380165 (E_RNA) where: Base-Base interactions energy: -328.986 where: short stacking energy: -153.508 Base-Backbone interact. energy: -1.751 local terms energy: -209.642623 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -28.751 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -504.199133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.199133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.399133 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -136.659 Base-Backbone interact. energy: -1.542 local terms energy: -192.485234 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -29.350 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.768275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768275 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.910 local terms energy: -161.323428 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -6.281 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -572.304234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704234 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -142.549 Base-Backbone interact. energy: 1.590 local terms energy: -162.350869 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -22.689 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -474.554175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.554175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.154175 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -117.252 Base-Backbone interact. energy: -1.314 local terms energy: -168.752245 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -13.425 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -800.957622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.357622 (E_RNA) where: Base-Base interactions energy: -469.714 where: short stacking energy: -244.596 Base-Backbone interact. energy: -1.557 local terms energy: -272.087348 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -53.495 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: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -833.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.560692 (E_RNA) where: Base-Base interactions energy: -521.824 where: short stacking energy: -203.730 Base-Backbone interact. energy: -1.566 local terms energy: -233.170729 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -44.906 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -666.900450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.900450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900450 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -182.023 Base-Backbone interact. energy: -0.493 local terms energy: -210.514104 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -32.178 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: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -766.184345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.184345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.784345 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -220.147 Base-Backbone interact. energy: -0.128 local terms energy: -244.718258 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -56.428 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -670.459971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.459971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.459971 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -188.149 Base-Backbone interact. energy: 2.645 local terms energy: -232.046067 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -53.364 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: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -605.769041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369041 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -153.150 Base-Backbone interact. energy: -1.541 local terms energy: -225.581811 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -34.646 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: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -502.955026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.955026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355026 (E_RNA) where: Base-Base interactions energy: -259.215 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.226 local terms energy: -185.914945 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -21.660 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -671.676297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.676297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676297 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -175.103 Base-Backbone interact. energy: 2.394 local terms energy: -204.316905 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -40.779 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -490.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.101972 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -93.730 Base-Backbone interact. energy: 3.972 local terms energy: -157.995287 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -8.923 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -493.751602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.751602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.551602 (E_RNA) where: Base-Base interactions energy: -258.331 where: short stacking energy: -141.998 Base-Backbone interact. energy: -2.181 local terms energy: -163.040481 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -25.998 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: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -882.157702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.157702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.757702 (E_RNA) where: Base-Base interactions energy: -542.201 where: short stacking energy: -210.126 Base-Backbone interact. energy: -0.750 local terms energy: -252.806438 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -45.332 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -759.308050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.508050 (E_RNA) where: Base-Base interactions energy: -452.674 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.155 local terms energy: -250.679282 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -49.363 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -799.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.698297 (E_RNA) where: Base-Base interactions energy: -459.304 where: short stacking energy: -216.551 Base-Backbone interact. energy: -0.934 local terms energy: -256.460841 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -54.105 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -641.428906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.428906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028906 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.652 local terms energy: -227.498923 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -31.482 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -690.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.431180 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -200.343 Base-Backbone interact. energy: -1.193 local terms energy: -224.167580 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.114 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -608.212844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812844 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -167.908 Base-Backbone interact. energy: 0.207 local terms energy: -236.090011 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: -50.400 (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: 10 Temperature: 1.200000 Total energy: -709.295436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.295436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895436 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -179.243 Base-Backbone interact. energy: -1.097 local terms energy: -224.090975 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -45.204 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: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -511.386663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.386663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.586663 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -128.876 Base-Backbone interact. energy: -1.226 local terms energy: -191.900559 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -15.915 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: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -578.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629818 (E_RNA) where: Base-Base interactions energy: -299.329 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.622 local terms energy: -172.678620 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -20.806 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -456.323549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323549 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.356 local terms energy: -169.491237 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -1.079 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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -894.299725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.299725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899725 (E_RNA) where: Base-Base interactions energy: -552.244 where: short stacking energy: -216.590 Base-Backbone interact. energy: -1.961 local terms energy: -244.694165 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -46.349 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: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -862.690425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.690425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.290425 (E_RNA) where: Base-Base interactions energy: -514.946 where: short stacking energy: -221.485 Base-Backbone interact. energy: -1.000 local terms energy: -260.343679 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -50.657 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -755.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.563314 (E_RNA) where: Base-Base interactions energy: -461.536 where: short stacking energy: -193.613 Base-Backbone interact. energy: -0.828 local terms energy: -235.199750 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -43.970 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -722.636143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.636143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.236143 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -197.026 Base-Backbone interact. energy: -2.421 local terms energy: -237.257388 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: -50.400 (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: 11 Temperature: 1.100000 Total energy: -592.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.011989 (E_RNA) where: Base-Base interactions energy: -324.068 where: short stacking energy: -157.001 Base-Backbone interact. energy: -2.722 local terms energy: -199.221665 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -28.259 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -682.506332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.506332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306332 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -158.239 Base-Backbone interact. energy: 2.226 local terms energy: -200.235745 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -35.457 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -578.353308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753308 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.492 local terms energy: -203.244793 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: -48.600 (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: 11 Temperature: 1.250000 Total energy: -668.759752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.759752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359752 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -157.196 Base-Backbone interact. energy: -1.835 local terms energy: -191.126919 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -34.767 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -493.239298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.239298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.039298 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -123.088 Base-Backbone interact. energy: -1.361 local terms energy: -195.969982 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -24.990 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -435.000725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.000725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200725 (E_RNA) where: Base-Base interactions energy: -199.707 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.341 local terms energy: -188.152409 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: -46.800 (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: 12 Temperature: 0.900000 Total energy: -907.449644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.449644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649644 (E_RNA) where: Base-Base interactions energy: -547.825 where: short stacking energy: -235.452 Base-Backbone interact. energy: -2.361 local terms energy: -265.463512 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -49.934 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: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -856.540928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.540928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.940928 (E_RNA) where: Base-Base interactions energy: -510.959 where: short stacking energy: -249.372 Base-Backbone interact. energy: -0.905 local terms energy: -260.076250 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -60.581 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -754.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.761252 (E_RNA) where: Base-Base interactions energy: -466.361 where: short stacking energy: -203.168 Base-Backbone interact. energy: 3.901 local terms energy: -240.301548 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -50.635 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -743.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.198248 (E_RNA) where: Base-Base interactions energy: -461.575 where: short stacking energy: -197.866 Base-Backbone interact. energy: -3.274 local terms energy: -221.349021 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.695 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -714.513770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513770 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -169.204 Base-Backbone interact. energy: -1.069 local terms energy: -205.437614 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -37.387 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -607.506662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.506662 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -146.561 Base-Backbone interact. energy: 0.698 local terms energy: -199.173573 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -19.618 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: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -676.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953075 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -166.049 Base-Backbone interact. energy: 1.091 local terms energy: -209.996834 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -39.173 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: 12 Temperature: 1.250000 Total energy: -576.793674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.393674 (E_RNA) where: Base-Base interactions energy: -334.258 where: short stacking energy: -140.529 Base-Backbone interact. energy: -3.594 local terms energy: -188.541410 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: -50.400 (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: 12 Temperature: 1.300000 Total energy: -494.291838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.491838 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.857 local terms energy: -204.527343 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.356 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -408.853972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.853972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.253972 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.302 local terms energy: -150.198831 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: -48.600 (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: 13 Temperature: 0.900000 Total energy: -913.491042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.491042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691042 (E_RNA) where: Base-Base interactions energy: -565.629 where: short stacking energy: -239.119 Base-Backbone interact. energy: -1.268 local terms energy: -254.793220 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -48.885 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -903.671083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.671083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.071083 (E_RNA) where: Base-Base interactions energy: -550.009 where: short stacking energy: -256.382 Base-Backbone interact. energy: -1.458 local terms energy: -267.604109 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -72.276 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -783.348626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.348626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148626 (E_RNA) where: Base-Base interactions energy: -474.562 where: short stacking energy: -223.481 Base-Backbone interact. energy: 1.633 local terms energy: -258.219209 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -62.811 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -777.320702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.320702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120702 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -196.340 Base-Backbone interact. energy: -0.319 local terms energy: -232.779411 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -47.702 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -733.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.593563 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -205.399 Base-Backbone interact. energy: -1.938 local terms energy: -242.185394 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -48.168 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -728.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614628 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -182.930 Base-Backbone interact. energy: -1.299 local terms energy: -230.118168 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -38.953 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -607.067938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.067938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667938 (E_RNA) where: Base-Base interactions energy: -334.715 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.485 local terms energy: -203.468713 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -26.611 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: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -620.652865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.652865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852865 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.176 local terms energy: -193.378936 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -28.741 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -493.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.217280 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -130.091 Base-Backbone interact. energy: -2.307 local terms energy: -187.905617 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -27.796 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -415.932889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.932889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.132889 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -116.418 Base-Backbone interact. energy: 0.603 local terms energy: -164.875043 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: -46.800 (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: 14 Temperature: 0.900000 Total energy: -961.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.744189 (E_RNA) where: Base-Base interactions energy: -597.163 where: short stacking energy: -260.972 Base-Backbone interact. energy: -0.606 local terms energy: -278.975103 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -69.773 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -892.354790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.354790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754790 (E_RNA) where: Base-Base interactions energy: -541.879 where: short stacking energy: -209.300 Base-Backbone interact. energy: -3.484 local terms energy: -253.391602 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -48.621 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -778.265432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.265432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.465432 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.082 local terms energy: -236.339596 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -35.327 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -749.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.516146 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -212.189 Base-Backbone interact. energy: -1.615 local terms energy: -256.829219 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: -50.400 (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: 14 Temperature: 1.100000 Total energy: -738.211581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.211581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.611581 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -193.060 Base-Backbone interact. energy: -0.139 local terms energy: -227.238217 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -47.425 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: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -680.992845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.992845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.392845 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -187.555 Base-Backbone interact. energy: -4.072 local terms energy: -233.927539 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -39.445 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: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -643.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593819 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -149.525 Base-Backbone interact. energy: -1.412 local terms energy: -217.548568 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -31.785 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: 14 Temperature: 1.250000 Total energy: -619.779046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.779046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579046 (E_RNA) where: Base-Base interactions energy: -347.875 where: short stacking energy: -172.482 Base-Backbone interact. energy: 1.752 local terms energy: -203.456884 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -35.281 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: 14 Temperature: 1.300000 Total energy: -470.451505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.451505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051505 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -133.115 Base-Backbone interact. energy: 3.342 local terms energy: -185.660650 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: -50.400 (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: 14 Temperature: 1.350000 Total energy: -477.554152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.754152 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -114.692 Base-Backbone interact. energy: 1.155 local terms energy: -173.194690 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -10.466 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -967.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.787197 (E_RNA) where: Base-Base interactions energy: -600.921 where: short stacking energy: -265.969 Base-Backbone interact. energy: -0.920 local terms energy: -277.945993 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -70.988 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -867.097222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.097222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.297222 (E_RNA) where: Base-Base interactions energy: -537.041 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.626 local terms energy: -237.631044 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -52.814 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -806.974830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.974830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.574830 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -215.320 Base-Backbone interact. energy: 1.574 local terms energy: -245.935126 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -47.294 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -807.411787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.411787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.411787 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -195.947 Base-Backbone interact. energy: -2.545 local terms energy: -239.781110 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.597 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -757.881371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.281371 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.625 local terms energy: -228.854068 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: -48.600 (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: 15 Temperature: 1.150000 Total energy: -671.375913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.375913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575913 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.589 local terms energy: -199.298551 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -31.846 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -618.491634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.491634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691634 (E_RNA) where: Base-Base interactions energy: -353.908 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.769 local terms energy: -208.015137 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -31.284 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: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -655.795112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795112 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.871 local terms energy: -215.013488 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -36.320 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: 15 Temperature: 1.300000 Total energy: -478.447662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.447662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.047662 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -113.230 Base-Backbone interact. energy: 1.100 local terms energy: -198.735196 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: -50.400 (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: 15 Temperature: 1.350000 Total energy: -487.879427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.679427 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.621 local terms energy: -163.060237 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -12.333 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: 16 Temperature: 0.900000 Total energy: -958.361717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.361717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.161717 (E_RNA) where: Base-Base interactions energy: -595.709 where: short stacking energy: -249.503 Base-Backbone interact. energy: -1.832 local terms energy: -272.620545 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -69.997 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -882.826142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.826142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.826142 (E_RNA) where: Base-Base interactions energy: -536.345 where: short stacking energy: -224.188 Base-Backbone interact. energy: 0.588 local terms energy: -257.069176 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -53.232 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -849.442494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.442494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.842494 (E_RNA) where: Base-Base interactions energy: -469.426 where: short stacking energy: -200.867 Base-Backbone interact. energy: 0.438 local terms energy: -259.855227 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -56.336 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -781.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.860084 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -199.687 Base-Backbone interact. energy: -0.903 local terms energy: -237.958276 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -42.887 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -777.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.937683 (E_RNA) where: Base-Base interactions energy: -496.579 where: short stacking energy: -217.611 Base-Backbone interact. energy: -0.677 local terms energy: -233.681420 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: -46.800 (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: 16 Temperature: 1.150000 Total energy: -662.395611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.395611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395611 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -169.235 Base-Backbone interact. energy: 0.394 local terms energy: -207.159866 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -27.890 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: 16 Temperature: 1.200000 Total energy: -729.507837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.507837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.307837 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -197.673 Base-Backbone interact. energy: -1.192 local terms energy: -231.330182 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -47.891 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -538.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.694953 (E_RNA) where: Base-Base interactions energy: -302.697 where: short stacking energy: -133.700 Base-Backbone interact. energy: 0.031 local terms energy: -178.029263 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -19.696 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: 16 Temperature: 1.300000 Total energy: -548.801404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401404 (E_RNA) where: Base-Base interactions energy: -284.104 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.719 local terms energy: -177.578159 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -17.220 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -473.598535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398535 (E_RNA) where: Base-Base interactions energy: -239.161 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.707 local terms energy: -181.530745 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -28.515 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: 17 Temperature: 0.900000 Total energy: -953.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.373098 (E_RNA) where: Base-Base interactions energy: -571.620 where: short stacking energy: -273.745 Base-Backbone interact. energy: -0.705 local terms energy: -288.048584 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -65.766 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -900.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.158717 (E_RNA) where: Base-Base interactions energy: -553.628 where: short stacking energy: -237.776 Base-Backbone interact. energy: -0.363 local terms energy: -256.167830 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -54.162 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -872.458262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.458262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.058262 (E_RNA) where: Base-Base interactions energy: -501.522 where: short stacking energy: -228.952 Base-Backbone interact. energy: -1.165 local terms energy: -247.371232 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -57.489 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -768.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.333571 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -198.149 Base-Backbone interact. energy: -0.328 local terms energy: -232.449912 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -43.668 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -754.740455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.740455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.340455 (E_RNA) where: Base-Base interactions energy: -483.820 where: short stacking energy: -203.379 Base-Backbone interact. energy: 1.410 local terms energy: -221.930627 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: -50.400 (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: 17 Temperature: 1.150000 Total energy: -735.331642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.331642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.131642 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -195.973 Base-Backbone interact. energy: -2.031 local terms energy: -226.488442 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -41.392 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -632.545465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745465 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.258 local terms energy: -195.479093 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -39.207 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -566.523287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123287 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.459 local terms energy: -201.291012 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -34.347 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: 17 Temperature: 1.300000 Total energy: -519.274517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.674517 (E_RNA) where: Base-Base interactions energy: -284.215 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.281 local terms energy: -177.178607 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -12.579 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -464.026509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.826509 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.744 local terms energy: -194.579640 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -18.081 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: 18 Temperature: 0.900000 Total energy: -955.657278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.657278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.057278 (E_RNA) where: Base-Base interactions energy: -587.931 where: short stacking energy: -257.103 Base-Backbone interact. energy: -0.697 local terms energy: -273.430038 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -67.172 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -901.792835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.792835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.792835 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -225.503 Base-Backbone interact. energy: -1.312 local terms energy: -248.332079 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -872.580669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.580669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.980669 (E_RNA) where: Base-Base interactions energy: -499.732 where: short stacking energy: -223.543 Base-Backbone interact. energy: -2.141 local terms energy: -250.108063 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -56.211 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -741.619611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.619611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.019611 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -191.537 Base-Backbone interact. energy: 0.480 local terms energy: -232.259786 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -42.018 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: 18 Temperature: 1.100000 Total energy: -781.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.720010 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -205.024 Base-Backbone interact. energy: -0.941 local terms energy: -245.551239 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -52.674 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -710.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.347329 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -186.661 Base-Backbone interact. energy: -1.531 local terms energy: -216.910097 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: -48.600 (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: 18 Temperature: 1.200000 Total energy: -653.339877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.339877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139877 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -138.036 Base-Backbone interact. energy: -2.111 local terms energy: -213.408478 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -26.708 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: 18 Temperature: 1.250000 Total energy: -559.783122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383122 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -132.502 Base-Backbone interact. energy: 0.027 local terms energy: -205.984080 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -22.940 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -453.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969913 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.182 local terms energy: -159.359720 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -16.594 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -423.195968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.195968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.395968 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -102.793 Base-Backbone interact. energy: 0.744 local terms energy: -152.442870 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -0.351 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: 19 Temperature: 0.900000 Total energy: -951.440869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.040869 (E_RNA) where: Base-Base interactions energy: -580.085 where: short stacking energy: -231.513 Base-Backbone interact. energy: -1.923 local terms energy: -274.031988 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -60.043 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -882.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.982963 (E_RNA) where: Base-Base interactions energy: -543.211 where: short stacking energy: -226.849 Base-Backbone interact. energy: 1.498 local terms energy: -249.270159 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -51.466 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -888.317399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.917399 (E_RNA) where: Base-Base interactions energy: -512.583 where: short stacking energy: -230.117 Base-Backbone interact. energy: -3.198 local terms energy: -250.135951 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -67.985 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -791.684682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.684682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.284682 (E_RNA) where: Base-Base interactions energy: -460.083 where: short stacking energy: -217.118 Base-Backbone interact. energy: 0.779 local terms energy: -254.980239 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -57.164 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -729.149913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.149913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349913 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -184.016 Base-Backbone interact. energy: 1.730 local terms energy: -234.469662 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -45.760 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -692.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.060401 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -180.119 Base-Backbone interact. energy: -1.028 local terms energy: -204.190461 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -33.268 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -638.835596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.835596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835596 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -178.936 Base-Backbone interact. energy: -0.356 local terms energy: -212.729296 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -44.193 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -558.997889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397889 (E_RNA) where: Base-Base interactions energy: -280.336 where: short stacking energy: -120.266 Base-Backbone interact. energy: 2.152 local terms energy: -187.213935 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -16.025 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -513.960834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.960834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.160834 (E_RNA) where: Base-Base interactions energy: -237.914 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.330 local terms energy: -174.916950 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: 0.223 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -493.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.575286 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.759 local terms energy: -171.300419 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -11.992 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: 20 Temperature: 0.900000 Total energy: -895.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.404254 (E_RNA) where: Base-Base interactions energy: -549.223 where: short stacking energy: -227.424 Base-Backbone interact. energy: -1.905 local terms energy: -258.276004 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -55.642 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -941.733985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.733985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.533985 (E_RNA) where: Base-Base interactions energy: -584.357 where: short stacking energy: -240.487 Base-Backbone interact. energy: -2.857 local terms energy: -257.319653 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -62.841 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: 20 Temperature: 1.000000 Total energy: -897.550778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.550778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.350778 (E_RNA) where: Base-Base interactions energy: -515.707 where: short stacking energy: -248.053 Base-Backbone interact. energy: -0.852 local terms energy: -265.791512 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -68.664 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -803.119163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.119163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.119163 (E_RNA) where: Base-Base interactions energy: -463.246 where: short stacking energy: -213.716 Base-Backbone interact. energy: -1.752 local terms energy: -257.121048 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -52.342 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -734.072508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.072508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.472508 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.803 local terms energy: -222.365679 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -34.866 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -699.454020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.454020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654020 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -188.826 Base-Backbone interact. energy: -1.689 local terms energy: -219.742124 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -36.982 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -626.155786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.155786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555786 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.560 local terms energy: -221.243911 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -33.438 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -592.674861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074861 (E_RNA) where: Base-Base interactions energy: -355.258 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.822 local terms energy: -186.994612 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: -48.600 (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: 20 Temperature: 1.300000 Total energy: -522.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.285661 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -120.129 Base-Backbone interact. energy: 4.918 local terms energy: -202.655004 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -29.897 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -597.975439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.975439 (E_RNA) where: Base-Base interactions energy: -323.931 where: short stacking energy: -148.179 Base-Backbone interact. energy: 1.175 local terms energy: -158.219001 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -26.796 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -911.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.520747 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -245.422 Base-Backbone interact. energy: -1.212 local terms energy: -283.919912 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -58.193 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -953.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.834252 (E_RNA) where: Base-Base interactions energy: -586.296 where: short stacking energy: -242.852 Base-Backbone interact. energy: 2.747 local terms energy: -271.285021 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -65.165 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -884.900963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.900963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.500963 (E_RNA) where: Base-Base interactions energy: -507.956 where: short stacking energy: -239.605 Base-Backbone interact. energy: -1.420 local terms energy: -253.124873 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -63.332 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -842.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.353776 (E_RNA) where: Base-Base interactions energy: -493.399 where: short stacking energy: -236.236 Base-Backbone interact. energy: -0.301 local terms energy: -255.653806 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -62.003 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -768.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.415460 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -210.773 Base-Backbone interact. energy: -1.855 local terms energy: -248.314118 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -42.001 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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -705.528170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.528170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528170 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.184 local terms energy: -204.957459 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -39.067 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -581.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538532 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -135.281 Base-Backbone interact. energy: -2.057 local terms energy: -183.972922 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -23.001 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -545.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718478 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -147.066 Base-Backbone interact. energy: -2.040 local terms energy: -186.312069 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: -45.000 (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: 21 Temperature: 1.300000 Total energy: -537.898317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098317 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -122.947 Base-Backbone interact. energy: -2.894 local terms energy: -184.839473 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -21.108 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -649.687722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.687722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687722 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.043 local terms energy: -197.146514 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -34.180 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -978.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.839920 (E_RNA) where: Base-Base interactions energy: -600.237 where: short stacking energy: -257.371 Base-Backbone interact. energy: -1.814 local terms energy: -273.788500 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -68.997 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -867.213258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.213258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.613258 (E_RNA) where: Base-Base interactions energy: -535.472 where: short stacking energy: -222.854 Base-Backbone interact. energy: 4.291 local terms energy: -260.432304 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -46.941 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -878.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.684845 (E_RNA) where: Base-Base interactions energy: -531.649 where: short stacking energy: -236.388 Base-Backbone interact. energy: -0.360 local terms energy: -261.676070 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -66.763 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -878.802016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.802016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.402016 (E_RNA) where: Base-Base interactions energy: -506.717 where: short stacking energy: -224.538 Base-Backbone interact. energy: -1.546 local terms energy: -248.138986 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -59.229 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -789.012327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.012327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.412327 (E_RNA) where: Base-Base interactions energy: -468.513 where: short stacking energy: -187.279 Base-Backbone interact. energy: -0.598 local terms energy: -217.300956 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -41.186 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -689.461234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.461234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661234 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.449 local terms energy: -224.557719 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -33.761 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -605.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.581275 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -181.827 Base-Backbone interact. energy: -2.119 local terms energy: -181.663899 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -34.671 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -604.937870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737870 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.844 local terms energy: -200.349558 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -26.101 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -703.701223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.701223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701223 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -168.347 Base-Backbone interact. energy: -3.853 local terms energy: -206.318414 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.148 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: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -524.832725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.832725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.232725 (E_RNA) where: Base-Base interactions energy: -294.532 where: short stacking energy: -126.777 Base-Backbone interact. energy: 2.100 local terms energy: -174.800273 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -22.644 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: 23 Temperature: 0.900000 Total energy: -992.216774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.216774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.016774 (E_RNA) where: Base-Base interactions energy: -617.305 where: short stacking energy: -254.462 Base-Backbone interact. energy: -1.620 local terms energy: -276.091442 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -66.080 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: 23 Temperature: 0.950000 Total energy: -909.147544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.747544 (E_RNA) where: Base-Base interactions energy: -558.888 where: short stacking energy: -273.002 Base-Backbone interact. energy: -1.691 local terms energy: -262.169147 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -68.643 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -853.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.873574 (E_RNA) where: Base-Base interactions energy: -519.107 where: short stacking energy: -207.420 Base-Backbone interact. energy: 1.549 local terms energy: -249.315586 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -47.335 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -905.291794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.291794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.691794 (E_RNA) where: Base-Base interactions energy: -505.245 where: short stacking energy: -234.526 Base-Backbone interact. energy: 0.237 local terms energy: -279.683635 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -70.164 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -762.603072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.603072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.603072 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -181.474 Base-Backbone interact. energy: -1.397 local terms energy: -220.376974 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -35.716 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -680.711474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.711474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711474 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -156.310 Base-Backbone interact. energy: -1.313 local terms energy: -211.365062 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -30.165 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -651.355828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.355828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.555828 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.039 local terms energy: -214.394609 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -27.200 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -770.634002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.634002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.434002 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -178.361 Base-Backbone interact. energy: 0.428 local terms energy: -220.618399 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -41.061 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -533.331028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.931028 (E_RNA) where: Base-Base interactions energy: -287.768 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.851 local terms energy: -158.311773 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -5.787 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: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -465.980568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.980568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.180568 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -109.100 Base-Backbone interact. energy: -1.573 local terms energy: -175.528142 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -8.249 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: 24 Temperature: 0.900000 Total energy: -988.634519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.634519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.234519 (E_RNA) where: Base-Base interactions energy: -609.575 where: short stacking energy: -258.403 Base-Backbone interact. energy: -1.805 local terms energy: -272.854073 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -69.167 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -908.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.696642 (E_RNA) where: Base-Base interactions energy: -552.252 where: short stacking energy: -249.738 Base-Backbone interact. energy: -0.591 local terms energy: -267.853512 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -66.512 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -937.725865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.725865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.325865 (E_RNA) where: Base-Base interactions energy: -544.370 where: short stacking energy: -236.859 Base-Backbone interact. energy: -0.640 local terms energy: -270.315935 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -70.462 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -790.740188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.740188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.340188 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -211.725 Base-Backbone interact. energy: -2.099 local terms energy: -230.765951 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -47.600 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -743.600357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.600357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.000357 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -186.987 Base-Backbone interact. energy: -0.698 local terms energy: -199.179019 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -34.181 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -697.548705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.548705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948705 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -194.290 Base-Backbone interact. energy: -2.062 local terms energy: -214.784904 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -41.218 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -769.359891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.359891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.159891 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -187.715 Base-Backbone interact. energy: -0.843 local terms energy: -208.675166 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -45.039 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -667.209798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.209798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209798 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -174.858 Base-Backbone interact. energy: -1.470 local terms energy: -208.815051 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -38.608 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -530.152733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.752733 (E_RNA) where: Base-Base interactions energy: -260.126 where: short stacking energy: -144.782 Base-Backbone interact. energy: 1.903 local terms energy: -203.529263 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -34.354 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: 24 Temperature: 1.350000 Total energy: -405.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.931543 (E_RNA) where: Base-Base interactions energy: -193.341 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.076 local terms energy: -158.515394 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -5.831 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: 25 Temperature: 0.900000 Total energy: -975.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.363028 (E_RNA) where: Base-Base interactions energy: -590.971 where: short stacking energy: -253.067 Base-Backbone interact. energy: -2.630 local terms energy: -284.761825 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -64.080 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -949.698320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.698320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.298320 (E_RNA) where: Base-Base interactions energy: -550.376 where: short stacking energy: -243.752 Base-Backbone interact. energy: -1.072 local terms energy: -275.850610 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -68.882 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: 25 Temperature: 1.000000 Total energy: -871.484091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.284091 (E_RNA) where: Base-Base interactions energy: -530.557 where: short stacking energy: -255.419 Base-Backbone interact. energy: -1.589 local terms energy: -251.138223 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -65.523 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -797.097946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.097946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.697946 (E_RNA) where: Base-Base interactions energy: -492.246 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.324 local terms energy: -218.128318 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.293 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -748.281584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.281584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.081584 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -179.556 Base-Backbone interact. energy: -1.696 local terms energy: -223.649807 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -34.433 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -782.278324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.278324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.278324 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -170.332 Base-Backbone interact. energy: -2.027 local terms energy: -229.265163 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -37.748 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: 25 Temperature: 1.200000 Total energy: -652.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187561 (E_RNA) where: Base-Base interactions energy: -351.561 where: short stacking energy: -155.478 Base-Backbone interact. energy: -1.525 local terms energy: -217.101238 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -25.544 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -653.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961016 (E_RNA) where: Base-Base interactions energy: -367.414 where: short stacking energy: -166.386 Base-Backbone interact. energy: -1.922 local terms energy: -212.624888 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -34.957 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -543.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007300 (E_RNA) where: Base-Base interactions energy: -284.736 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.887 local terms energy: -185.383743 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -14.975 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -424.259776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.259776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.659776 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -102.035 Base-Backbone interact. energy: -1.185 local terms energy: -168.070474 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -2.547 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: 26 Temperature: 0.900000 Total energy: -996.766782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.766782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.366782 (E_RNA) where: Base-Base interactions energy: -597.070 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.444 local terms energy: -276.853044 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -74.593 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -942.452350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.452350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.852350 (E_RNA) where: Base-Base interactions energy: -571.704 where: short stacking energy: -232.840 Base-Backbone interact. energy: -1.433 local terms energy: -266.715499 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -60.079 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -906.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.181841 (E_RNA) where: Base-Base interactions energy: -539.409 where: short stacking energy: -231.832 Base-Backbone interact. energy: -2.460 local terms energy: -278.312086 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -59.816 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -823.182777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.182777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.182777 (E_RNA) where: Base-Base interactions energy: -489.055 where: short stacking energy: -206.873 Base-Backbone interact. energy: -2.114 local terms energy: -242.014319 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -55.969 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -815.025183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.025183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.025183 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -215.192 Base-Backbone interact. energy: -1.154 local terms energy: -242.362807 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -63.649 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -734.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.014994 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.010 local terms energy: -205.613281 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -34.803 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -651.112366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.112366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.112366 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -169.261 Base-Backbone interact. energy: -2.492 local terms energy: -196.504434 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -35.613 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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -643.327627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.327627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527627 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -145.819 Base-Backbone interact. energy: -3.000 local terms energy: -187.475310 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.001 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -508.288087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.888087 (E_RNA) where: Base-Base interactions energy: -246.372 where: short stacking energy: -119.517 Base-Backbone interact. energy: 3.873 local terms energy: -188.389261 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -19.736 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -464.940127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740127 (E_RNA) where: Base-Base interactions energy: -239.447 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.562 local terms energy: -154.732020 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -9.449 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1024.372655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.972655 (E_RNA) where: Base-Base interactions energy: -622.461 where: short stacking energy: -273.096 Base-Backbone interact. energy: -1.278 local terms energy: -278.233915 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -73.043 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -950.717053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.717053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.917053 (E_RNA) where: Base-Base interactions energy: -563.468 where: short stacking energy: -242.158 Base-Backbone interact. energy: -0.768 local terms energy: -285.680706 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -62.118 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -912.885844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.885844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.085844 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -228.206 Base-Backbone interact. energy: 2.407 local terms energy: -282.727244 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -63.538 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -836.469584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.469584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.469584 (E_RNA) where: Base-Base interactions energy: -454.018 where: short stacking energy: -215.189 Base-Backbone interact. energy: -0.294 local terms energy: -247.157527 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -54.282 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: 27 Temperature: 1.100000 Total energy: -782.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.030138 (E_RNA) where: Base-Base interactions energy: -456.749 where: short stacking energy: -193.321 Base-Backbone interact. energy: -1.801 local terms energy: -232.479938 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -46.811 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -721.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.808169 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -184.144 Base-Backbone interact. energy: 3.422 local terms energy: -211.359916 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -33.947 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -664.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726468 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -170.887 Base-Backbone interact. energy: 0.808 local terms energy: -210.955914 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -36.287 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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -639.872671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.872671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472671 (E_RNA) where: Base-Base interactions energy: -350.721 where: short stacking energy: -155.049 Base-Backbone interact. energy: -1.569 local terms energy: -201.183566 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -36.800 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -508.419003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.819003 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -115.356 Base-Backbone interact. energy: -1.286 local terms energy: -174.089821 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -14.460 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -547.785966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985966 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -109.364 Base-Backbone interact. energy: 1.139 local terms energy: -205.393613 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -18.817 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1022.375968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.375968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.975968 (E_RNA) where: Base-Base interactions energy: -621.388 where: short stacking energy: -266.757 Base-Backbone interact. energy: -1.539 local terms energy: -277.048383 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -74.755 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -947.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.258561 (E_RNA) where: Base-Base interactions energy: -576.333 where: short stacking energy: -254.069 Base-Backbone interact. energy: -2.595 local terms energy: -273.330902 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -61.333 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -925.443357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.443357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.843357 (E_RNA) where: Base-Base interactions energy: -578.829 where: short stacking energy: -240.116 Base-Backbone interact. energy: -0.638 local terms energy: -261.376283 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -67.750 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -836.172074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.172074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.572074 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -210.610 Base-Backbone interact. energy: -0.303 local terms energy: -229.973069 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -52.149 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -795.832843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.832843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.232843 (E_RNA) where: Base-Base interactions energy: -485.141 where: short stacking energy: -216.813 Base-Backbone interact. energy: -1.576 local terms energy: -224.515755 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.123 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -728.274983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.274983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474983 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -186.722 Base-Backbone interact. energy: -1.002 local terms energy: -198.514454 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -26.337 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -657.864617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264617 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.683 local terms energy: -223.820019 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -38.282 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -643.928004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.928004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728004 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -147.508 Base-Backbone interact. energy: -1.765 local terms energy: -203.405457 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -24.459 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -535.145917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545917 (E_RNA) where: Base-Base interactions energy: -274.869 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.675 local terms energy: -157.001620 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -6.655 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -528.686324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.686324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286324 (E_RNA) where: Base-Base interactions energy: -266.417 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.559 local terms energy: -184.310393 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -18.117 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1029.113806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.113806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.713806 (E_RNA) where: Base-Base interactions energy: -608.585 where: short stacking energy: -265.223 Base-Backbone interact. energy: -0.525 local terms energy: -297.603768 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -77.381 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -921.444199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.244199 (E_RNA) where: Base-Base interactions energy: -552.899 where: short stacking energy: -231.066 Base-Backbone interact. energy: -0.076 local terms energy: -280.268940 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -62.439 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -923.657184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.657184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.857184 (E_RNA) where: Base-Base interactions energy: -559.306 where: short stacking energy: -231.801 Base-Backbone interact. energy: 2.329 local terms energy: -265.880232 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -65.463 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -837.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.088064 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -214.780 Base-Backbone interact. energy: 0.897 local terms energy: -248.685091 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -58.296 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: 29 Temperature: 1.100000 Total energy: -789.345330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.345330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.945330 (E_RNA) where: Base-Base interactions energy: -473.440 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.236 local terms energy: -229.269819 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -44.381 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -769.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.175391 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -198.606 Base-Backbone interact. energy: -1.905 local terms energy: -244.360763 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -46.402 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -716.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.457417 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -185.250 Base-Backbone interact. energy: 1.996 local terms energy: -220.314200 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -49.313 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -658.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239628 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.512 local terms energy: -194.199203 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -34.554 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: 29 Temperature: 1.300000 Total energy: -631.405572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.405572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605572 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -135.932 Base-Backbone interact. energy: 1.089 local terms energy: -200.316293 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -26.747 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -502.227644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.227644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.227644 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -121.647 Base-Backbone interact. energy: 1.175 local terms energy: -177.628368 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -16.807 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1024.799629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.799629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.399629 (E_RNA) where: Base-Base interactions energy: -614.179 where: short stacking energy: -275.562 Base-Backbone interact. energy: 0.194 local terms energy: -288.414227 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -75.732 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -946.602594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.602594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.202594 (E_RNA) where: Base-Base interactions energy: -605.027 where: short stacking energy: -262.748 Base-Backbone interact. energy: -1.377 local terms energy: -253.798534 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -68.483 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -874.497377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.697377 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -222.012 Base-Backbone interact. energy: 1.299 local terms energy: -260.003446 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -60.105 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -922.103190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.103190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.703190 (E_RNA) where: Base-Base interactions energy: -563.145 where: short stacking energy: -239.479 Base-Backbone interact. energy: -2.366 local terms energy: -252.192334 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -62.752 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -801.212249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.212249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.812249 (E_RNA) where: Base-Base interactions energy: -468.075 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.321 local terms energy: -228.416120 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -44.566 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -754.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.721239 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -199.989 Base-Backbone interact. energy: 1.716 local terms energy: -220.104159 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -52.116 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -692.031403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431403 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -164.508 Base-Backbone interact. energy: 4.135 local terms energy: -210.017103 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -27.748 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -654.798351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398351 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -158.615 Base-Backbone interact. energy: -2.051 local terms energy: -190.048165 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -30.023 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -531.627764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.427764 (E_RNA) where: Base-Base interactions energy: -260.060 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.677 local terms energy: -191.690946 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -23.534 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: 30 Temperature: 1.350000 Total energy: -585.177832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.977832 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -112.197 Base-Backbone interact. energy: -0.559 local terms energy: -182.348593 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -13.576 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1020.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.699692 (E_RNA) where: Base-Base interactions energy: -612.100 where: short stacking energy: -265.491 Base-Backbone interact. energy: -1.533 local terms energy: -284.066649 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -75.366 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -898.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.496037 (E_RNA) where: Base-Base interactions energy: -490.760 where: short stacking energy: -254.772 Base-Backbone interact. energy: -0.950 local terms energy: -269.785489 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -136.800 (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: 31 Temperature: 1.000000 Total energy: -887.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.360141 (E_RNA) where: Base-Base interactions energy: -541.865 where: short stacking energy: -247.388 Base-Backbone interact. energy: -1.764 local terms energy: -255.731502 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -65.595 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -908.542667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.542667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.142667 (E_RNA) where: Base-Base interactions energy: -544.549 where: short stacking energy: -232.931 Base-Backbone interact. energy: -0.741 local terms energy: -258.852099 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -64.157 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -761.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.109285 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -195.928 Base-Backbone interact. energy: 0.208 local terms energy: -214.747038 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -38.126 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -783.797055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.397055 (E_RNA) where: Base-Base interactions energy: -482.545 where: short stacking energy: -204.371 Base-Backbone interact. energy: -0.477 local terms energy: -214.374902 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -55.978 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -667.784683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.784683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384683 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -175.034 Base-Backbone interact. energy: 1.251 local terms energy: -215.327306 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -31.032 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -637.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661880 (E_RNA) where: Base-Base interactions energy: -353.612 where: short stacking energy: -152.052 Base-Backbone interact. energy: 1.736 local terms energy: -198.785408 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -30.460 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -513.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.611951 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -139.055 Base-Backbone interact. energy: 13.477 local terms energy: -191.867598 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -26.952 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -595.591151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991151 (E_RNA) where: Base-Base interactions energy: -302.468 where: short stacking energy: -121.931 Base-Backbone interact. energy: -2.802 local terms energy: -178.721067 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -25.724 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1000.516727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.516727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.916727 (E_RNA) where: Base-Base interactions energy: -586.981 where: short stacking energy: -270.491 Base-Backbone interact. energy: -0.329 local terms energy: -292.606658 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -76.714 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -899.293734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.293734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.493734 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -247.926 Base-Backbone interact. energy: 1.365 local terms energy: -278.871323 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -66.880 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -897.531149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.531149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.531149 (E_RNA) where: Base-Base interactions energy: -544.462 where: short stacking energy: -234.762 Base-Backbone interact. energy: -1.563 local terms energy: -261.506640 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -63.026 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -908.164922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.164922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.964922 (E_RNA) where: Base-Base interactions energy: -549.990 where: short stacking energy: -242.038 Base-Backbone interact. energy: -0.345 local terms energy: -260.629450 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -59.870 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -786.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.050039 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -183.550 Base-Backbone interact. energy: 2.982 local terms energy: -236.314820 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -47.819 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -767.220384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.820384 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -203.560 Base-Backbone interact. energy: -1.544 local terms energy: -237.572344 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -48.423 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -679.293469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693469 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -166.353 Base-Backbone interact. energy: 4.280 local terms energy: -211.600295 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -35.567 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -629.890613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.890613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490613 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -158.172 Base-Backbone interact. energy: 1.394 local terms energy: -197.054785 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -38.208 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -619.765474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.765474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965474 (E_RNA) where: Base-Base interactions energy: -303.545 where: short stacking energy: -132.528 Base-Backbone interact. energy: 0.413 local terms energy: -206.833498 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -24.993 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -515.268609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.068609 (E_RNA) where: Base-Base interactions energy: -269.890 where: short stacking energy: -120.197 Base-Backbone interact. energy: 2.011 local terms energy: -168.189542 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -25.428 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1003.886912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.486912 (E_RNA) where: Base-Base interactions energy: -604.558 where: short stacking energy: -271.004 Base-Backbone interact. energy: -0.510 local terms energy: -276.418935 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -69.590 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -894.470609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.470609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.670609 (E_RNA) where: Base-Base interactions energy: -498.597 where: short stacking energy: -246.157 Base-Backbone interact. energy: 1.490 local terms energy: -260.563511 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: -136.800 (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: 33 Temperature: 1.000000 Total energy: -911.207073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.207073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.607073 (E_RNA) where: Base-Base interactions energy: -558.054 where: short stacking energy: -240.485 Base-Backbone interact. energy: -1.124 local terms energy: -267.429081 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -65.688 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -879.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.403197 (E_RNA) where: Base-Base interactions energy: -538.052 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.627 local terms energy: -241.724178 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -54.762 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -779.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.234812 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -172.919 Base-Backbone interact. energy: -1.625 local terms energy: -210.799748 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -30.472 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -773.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.569958 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -205.679 Base-Backbone interact. energy: -2.040 local terms energy: -235.481291 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -61.373 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -651.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870880 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -158.900 Base-Backbone interact. energy: 2.175 local terms energy: -218.100296 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -30.757 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -696.202510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.202510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602510 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -154.606 Base-Backbone interact. energy: -1.045 local terms energy: -199.603622 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -34.386 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -597.507782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107782 (E_RNA) where: Base-Base interactions energy: -319.488 where: short stacking energy: -153.148 Base-Backbone interact. energy: -1.132 local terms energy: -190.487631 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -31.788 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -501.166926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.566926 (E_RNA) where: Base-Base interactions energy: -239.268 where: short stacking energy: -125.503 Base-Backbone interact. energy: 1.514 local terms energy: -187.812667 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -23.491 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1024.986519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.986519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.386519 (E_RNA) where: Base-Base interactions energy: -614.557 where: short stacking energy: -279.234 Base-Backbone interact. energy: -2.475 local terms energy: -287.354715 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -80.059 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -890.368294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.368294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.168294 (E_RNA) where: Base-Base interactions energy: -479.918 where: short stacking energy: -243.046 Base-Backbone interact. energy: 1.090 local terms energy: -278.340822 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -66.538 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -925.513636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.513636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.113636 (E_RNA) where: Base-Base interactions energy: -564.973 where: short stacking energy: -255.028 Base-Backbone interact. energy: -1.236 local terms energy: -272.904722 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -71.035 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -913.242079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.242079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.042079 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -229.202 Base-Backbone interact. energy: -1.502 local terms energy: -266.052154 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -67.141 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -787.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.213812 (E_RNA) where: Base-Base interactions energy: -461.983 where: short stacking energy: -198.476 Base-Backbone interact. energy: -2.014 local terms energy: -239.216895 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -56.940 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -766.278071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.278071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.278071 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -205.496 Base-Backbone interact. energy: -1.469 local terms energy: -227.660227 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -44.007 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -722.351074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.351074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751074 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -178.765 Base-Backbone interact. energy: -0.931 local terms energy: -219.650079 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -39.602 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -655.084102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.084102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084102 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -176.343 Base-Backbone interact. energy: -1.468 local terms energy: -193.886626 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -36.694 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -546.914065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.714065 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -129.872 Base-Backbone interact. energy: -1.863 local terms energy: -171.124152 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -21.959 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -514.176314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.976314 (E_RNA) where: Base-Base interactions energy: -242.500 where: short stacking energy: -102.708 Base-Backbone interact. energy: -0.848 local terms energy: -191.628288 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -21.416 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1038.805248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.805248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.405248 (E_RNA) where: Base-Base interactions energy: -620.626 where: short stacking energy: -288.777 Base-Backbone interact. energy: -0.884 local terms energy: -294.895200 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -76.868 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -927.099336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.099336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.499336 (E_RNA) where: Base-Base interactions energy: -578.056 where: short stacking energy: -252.255 Base-Backbone interact. energy: -0.737 local terms energy: -263.706224 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -63.987 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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -866.562120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.562120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.762120 (E_RNA) where: Base-Base interactions energy: -486.036 where: short stacking energy: -227.189 Base-Backbone interact. energy: -1.508 local terms energy: -242.217932 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: -136.800 (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: 35 Temperature: 1.050000 Total energy: -910.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.844344 (E_RNA) where: Base-Base interactions energy: -563.874 where: short stacking energy: -238.705 Base-Backbone interact. energy: 1.165 local terms energy: -245.135467 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -61.600 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -817.549914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.549914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.349914 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -208.759 Base-Backbone interact. energy: -0.472 local terms energy: -243.762385 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -57.951 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -786.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020609 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.678 local terms energy: -225.423247 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -44.041 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: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -726.754131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.754131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.554131 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -191.054 Base-Backbone interact. energy: -2.139 local terms energy: -217.130491 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -43.026 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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -672.145280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.145280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545280 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.761 local terms energy: -207.372190 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -44.056 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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -575.570648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970648 (E_RNA) where: Base-Base interactions energy: -299.192 where: short stacking energy: -147.070 Base-Backbone interact. energy: 4.165 local terms energy: -195.944004 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -35.665 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -544.680234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280234 (E_RNA) where: Base-Base interactions energy: -262.353 where: short stacking energy: -116.846 Base-Backbone interact. energy: 0.314 local terms energy: -187.240759 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -17.482 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1028.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.291338 (E_RNA) where: Base-Base interactions energy: -614.255 where: short stacking energy: -276.280 Base-Backbone interact. energy: -1.042 local terms energy: -290.994711 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -79.122 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -945.469201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.469201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.869201 (E_RNA) where: Base-Base interactions energy: -601.291 where: short stacking energy: -258.447 Base-Backbone interact. energy: -2.137 local terms energy: -257.440649 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -60.516 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -914.750309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.750309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.550309 (E_RNA) where: Base-Base interactions energy: -550.365 where: short stacking energy: -234.044 Base-Backbone interact. energy: -1.193 local terms energy: -265.992436 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -63.989 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: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -852.883631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.883631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083631 (E_RNA) where: Base-Base interactions energy: -468.570 where: short stacking energy: -219.363 Base-Backbone interact. energy: 2.444 local terms energy: -249.957686 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: -136.800 (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: 36 Temperature: 1.100000 Total energy: -803.378841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.178841 (E_RNA) where: Base-Base interactions energy: -451.940 where: short stacking energy: -179.089 Base-Backbone interact. energy: -1.846 local terms energy: -234.392449 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -41.650 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -807.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.326957 (E_RNA) where: Base-Base interactions energy: -496.696 where: short stacking energy: -214.943 Base-Backbone interact. energy: -0.017 local terms energy: -224.614225 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -45.818 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -740.681279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281279 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -183.011 Base-Backbone interact. energy: -1.543 local terms energy: -214.041794 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -33.307 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: 36 Temperature: 1.250000 Total energy: -639.814313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.814313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614313 (E_RNA) where: Base-Base interactions energy: -337.379 where: short stacking energy: -155.489 Base-Backbone interact. energy: 0.184 local terms energy: -223.419460 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -38.767 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -607.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.697749 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -160.033 Base-Backbone interact. energy: -1.388 local terms energy: -193.415289 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -34.855 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -559.760618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960618 (E_RNA) where: Base-Base interactions energy: -287.920 where: short stacking energy: -121.488 Base-Backbone interact. energy: 4.452 local terms energy: -193.492951 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -20.176 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1048.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.627273 (E_RNA) where: Base-Base interactions energy: -625.202 where: short stacking energy: -271.388 Base-Backbone interact. energy: -2.285 local terms energy: -297.140645 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -79.840 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -965.643818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.643818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.443818 (E_RNA) where: Base-Base interactions energy: -610.077 where: short stacking energy: -254.909 Base-Backbone interact. energy: -2.535 local terms energy: -264.831953 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -70.660 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -910.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.679228 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -239.725 Base-Backbone interact. energy: 1.420 local terms energy: -255.125745 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -64.639 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -847.037547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.037547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.037547 (E_RNA) where: Base-Base interactions energy: -461.379 where: short stacking energy: -232.976 Base-Backbone interact. energy: -0.354 local terms energy: -250.304992 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -53.675 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -817.686040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.686040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.286040 (E_RNA) where: Base-Base interactions energy: -475.135 where: short stacking energy: -219.659 Base-Backbone interact. energy: -1.732 local terms energy: -227.419327 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -54.110 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -807.470035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.070035 (E_RNA) where: Base-Base interactions energy: -475.227 where: short stacking energy: -191.335 Base-Backbone interact. energy: -1.405 local terms energy: -244.437545 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -52.738 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -740.583928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.583928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.983928 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.725 local terms energy: -219.071301 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -42.477 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -667.482970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.482970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682970 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -180.670 Base-Backbone interact. energy: -0.259 local terms energy: -194.048166 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -37.378 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -619.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.787633 (E_RNA) where: Base-Base interactions energy: -326.208 where: short stacking energy: -146.315 Base-Backbone interact. energy: 5.953 local terms energy: -198.532187 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -29.252 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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -541.000429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400429 (E_RNA) where: Base-Base interactions energy: -290.033 where: short stacking energy: -137.906 Base-Backbone interact. energy: 6.906 local terms energy: -182.273796 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -21.822 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1058.165273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.165273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.165273 (E_RNA) where: Base-Base interactions energy: -633.838 where: short stacking energy: -285.719 Base-Backbone interact. energy: -2.708 local terms energy: -295.620019 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -83.125 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -947.042032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.042032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.642032 (E_RNA) where: Base-Base interactions energy: -603.555 where: short stacking energy: -247.428 Base-Backbone interact. energy: 0.774 local terms energy: -257.861138 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -65.057 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -954.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.542191 (E_RNA) where: Base-Base interactions energy: -576.775 where: short stacking energy: -235.330 Base-Backbone interact. energy: -1.027 local terms energy: -273.740216 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -66.865 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -861.432806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.432806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.432806 (E_RNA) where: Base-Base interactions energy: -464.526 where: short stacking energy: -225.238 Base-Backbone interact. energy: 0.111 local terms energy: -262.017336 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -57.386 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -797.437670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.437670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.037670 (E_RNA) where: Base-Base interactions energy: -472.184 where: short stacking energy: -223.572 Base-Backbone interact. energy: -2.481 local terms energy: -209.373098 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -38.001 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: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -822.929096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.929096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.529096 (E_RNA) where: Base-Base interactions energy: -490.611 where: short stacking energy: -192.354 Base-Backbone interact. energy: 0.443 local terms energy: -246.361484 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -46.364 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -762.966837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.966837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.166837 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -194.447 Base-Backbone interact. energy: -0.426 local terms energy: -223.062436 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -49.184 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: 38 Temperature: 1.250000 Total energy: -659.016152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.016152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016152 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -156.858 Base-Backbone interact. energy: 0.976 local terms energy: -219.367422 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -36.150 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -608.824966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624966 (E_RNA) where: Base-Base interactions energy: -333.839 where: short stacking energy: -141.579 Base-Backbone interact. energy: 0.272 local terms energy: -196.058635 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -30.485 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -577.259315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.259315 (E_RNA) where: Base-Base interactions energy: -297.348 where: short stacking energy: -136.157 Base-Backbone interact. energy: -1.509 local terms energy: -179.402668 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -19.164 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1047.974069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.974069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.974069 (E_RNA) where: Base-Base interactions energy: -624.458 where: short stacking energy: -268.549 Base-Backbone interact. energy: -1.641 local terms energy: -295.875420 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -82.481 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -936.358931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.358931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.758931 (E_RNA) where: Base-Base interactions energy: -593.746 where: short stacking energy: -242.924 Base-Backbone interact. energy: -0.791 local terms energy: -257.221497 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -53.139 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -949.926187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.926187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.126187 (E_RNA) where: Base-Base interactions energy: -566.896 where: short stacking energy: -232.449 Base-Backbone interact. energy: 0.440 local terms energy: -282.670170 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -64.964 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -849.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.096619 (E_RNA) where: Base-Base interactions energy: -465.498 where: short stacking energy: -221.673 Base-Backbone interact. energy: -1.187 local terms energy: -246.411124 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: -136.800 (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: 39 Temperature: 1.100000 Total energy: -807.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.595451 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -214.654 Base-Backbone interact. energy: -2.673 local terms energy: -226.338777 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -41.806 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -806.494834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.494834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.694834 (E_RNA) where: Base-Base interactions energy: -480.978 where: short stacking energy: -199.507 Base-Backbone interact. energy: -0.766 local terms energy: -241.950335 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -55.165 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -763.517733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.517733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.517733 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -190.899 Base-Backbone interact. energy: 0.191 local terms energy: -236.559776 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -44.705 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -659.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645689 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -170.837 Base-Backbone interact. energy: 1.250 local terms energy: -200.606188 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -37.688 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -664.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069657 (E_RNA) where: Base-Base interactions energy: -361.803 where: short stacking energy: -162.423 Base-Backbone interact. energy: 0.503 local terms energy: -209.770066 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -30.587 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -564.048101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848101 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -120.960 Base-Backbone interact. energy: 1.266 local terms energy: -182.157442 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -17.511 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1052.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.581353 (E_RNA) where: Base-Base interactions energy: -625.507 where: short stacking energy: -279.961 Base-Backbone interact. energy: -1.310 local terms energy: -301.765291 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -81.454 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -946.432688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.832688 (E_RNA) where: Base-Base interactions energy: -606.221 where: short stacking energy: -256.258 Base-Backbone interact. energy: -1.287 local terms energy: -254.324668 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -62.144 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -917.750391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.750391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950391 (E_RNA) where: Base-Base interactions energy: -554.356 where: short stacking energy: -232.998 Base-Backbone interact. energy: -0.141 local terms energy: -262.453552 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -69.749 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -868.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449339 (E_RNA) where: Base-Base interactions energy: -465.949 where: short stacking energy: -227.926 Base-Backbone interact. energy: -1.002 local terms energy: -266.499129 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -63.008 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: 40 Temperature: 1.100000 Total energy: -846.481498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.481498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.081498 (E_RNA) where: Base-Base interactions energy: -511.125 where: short stacking energy: -215.701 Base-Backbone interact. energy: -1.167 local terms energy: -247.789607 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -50.408 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -799.160019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.160019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.960019 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -196.352 Base-Backbone interact. energy: -1.279 local terms energy: -230.397477 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -46.668 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -737.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.173803 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -185.053 Base-Backbone interact. energy: -1.925 local terms energy: -226.136996 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -43.089 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -629.369222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.369222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.369222 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.079 local terms energy: -183.811324 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -30.994 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -642.573797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.573797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573797 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -158.936 Base-Backbone interact. energy: 0.728 local terms energy: -188.957533 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -28.525 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -598.746947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.746947 (E_RNA) where: Base-Base interactions energy: -306.599 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.468 local terms energy: -192.679855 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -28.715 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1058.921260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.921260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.121260 (E_RNA) where: Base-Base interactions energy: -636.026 where: short stacking energy: -280.746 Base-Backbone interact. energy: 0.689 local terms energy: -295.784292 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -77.980 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -947.777830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.777830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.977830 (E_RNA) where: Base-Base interactions energy: -584.077 where: short stacking energy: -261.214 Base-Backbone interact. energy: -2.212 local terms energy: -278.688911 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -67.596 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -928.042472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.042472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.242472 (E_RNA) where: Base-Base interactions energy: -560.280 where: short stacking energy: -229.898 Base-Backbone interact. energy: -2.968 local terms energy: -263.994367 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -65.985 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: 41 Temperature: 1.050000 Total energy: -879.141594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.141594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.541594 (E_RNA) where: Base-Base interactions energy: -524.514 where: short stacking energy: -242.358 Base-Backbone interact. energy: 0.403 local terms energy: -270.429797 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -69.795 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -838.252575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.252575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052575 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -200.177 Base-Backbone interact. energy: 0.835 local terms energy: -261.138933 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -49.551 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -785.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.561986 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -194.792 Base-Backbone interact. energy: 0.521 local terms energy: -228.913668 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -40.366 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -738.586131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.986131 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.082 local terms energy: -197.162749 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -40.756 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -703.795410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.795410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795410 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -163.591 Base-Backbone interact. energy: 0.183 local terms energy: -225.240495 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -41.082 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -637.942194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.942194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142194 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -156.701 Base-Backbone interact. energy: 1.162 local terms energy: -198.132508 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -34.179 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: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -643.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.577294 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -141.163 Base-Backbone interact. energy: 0.756 local terms energy: -192.463912 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -21.112 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1053.254765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.254765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.454765 (E_RNA) where: Base-Base interactions energy: -637.811 where: short stacking energy: -273.931 Base-Backbone interact. energy: 0.027 local terms energy: -287.670784 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -77.014 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -928.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.941532 (E_RNA) where: Base-Base interactions energy: -570.846 where: short stacking energy: -247.703 Base-Backbone interact. energy: -1.612 local terms energy: -271.483681 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -64.784 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -954.407582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.407582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.007582 (E_RNA) where: Base-Base interactions energy: -577.654 where: short stacking energy: -231.066 Base-Backbone interact. energy: -1.350 local terms energy: -271.003998 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -58.936 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -877.763572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.763572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.363572 (E_RNA) where: Base-Base interactions energy: -547.899 where: short stacking energy: -234.318 Base-Backbone interact. energy: -0.702 local terms energy: -242.762828 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -52.609 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -844.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.327524 (E_RNA) where: Base-Base interactions energy: -499.657 where: short stacking energy: -224.290 Base-Backbone interact. energy: -3.004 local terms energy: -228.666471 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -51.234 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -806.037047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.037047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.837047 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -199.725 Base-Backbone interact. energy: -1.025 local terms energy: -226.946004 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -47.654 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -733.573909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.573909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.373909 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -188.829 Base-Backbone interact. energy: 1.996 local terms energy: -224.270224 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -39.723 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -721.009604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.009604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409604 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -168.112 Base-Backbone interact. energy: 2.927 local terms energy: -210.783247 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -37.702 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -642.455240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.455240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855240 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -175.195 Base-Backbone interact. energy: 0.870 local terms energy: -185.282312 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -35.611 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -644.853502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653502 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -141.296 Base-Backbone interact. energy: 2.721 local terms energy: -201.079884 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -25.322 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1041.955979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.955979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.955979 (E_RNA) where: Base-Base interactions energy: -626.343 where: short stacking energy: -264.541 Base-Backbone interact. energy: -2.029 local terms energy: -287.584847 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -70.157 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -922.646989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.646989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.046989 (E_RNA) where: Base-Base interactions energy: -592.086 where: short stacking energy: -255.003 Base-Backbone interact. energy: 0.035 local terms energy: -245.995842 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -59.018 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -929.049536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.049536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.449536 (E_RNA) where: Base-Base interactions energy: -544.884 where: short stacking energy: -236.387 Base-Backbone interact. energy: 1.343 local terms energy: -273.907768 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -71.087 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -884.757901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.757901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.157901 (E_RNA) where: Base-Base interactions energy: -528.474 where: short stacking energy: -224.259 Base-Backbone interact. energy: 0.429 local terms energy: -272.113205 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -67.597 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -816.515548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.515548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.915548 (E_RNA) where: Base-Base interactions energy: -471.649 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.483 local terms energy: -232.782726 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -40.555 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -838.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.131893 (E_RNA) where: Base-Base interactions energy: -469.201 where: short stacking energy: -191.362 Base-Backbone interact. energy: 0.708 local terms energy: -233.639176 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -136.800 (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: 43 Temperature: 1.200000 Total energy: -761.923050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.923050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.723050 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.426 local terms energy: -224.109583 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -39.864 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -714.426580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826580 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -178.708 Base-Backbone interact. energy: -2.424 local terms energy: -188.309169 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -34.704 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -601.667070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067070 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.204 local terms energy: -206.390957 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -30.436 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -680.518591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.518591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518591 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.523 local terms energy: -192.181738 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -25.354 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1045.678191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.678191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.878191 (E_RNA) where: Base-Base interactions energy: -632.748 where: short stacking energy: -277.825 Base-Backbone interact. energy: 2.979 local terms energy: -288.109026 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -73.603 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -943.356272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.356272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.956272 (E_RNA) where: Base-Base interactions energy: -580.751 where: short stacking energy: -234.074 Base-Backbone interact. energy: -0.098 local terms energy: -276.107365 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -68.532 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -951.678556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.678556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.678556 (E_RNA) where: Base-Base interactions energy: -588.811 where: short stacking energy: -248.852 Base-Backbone interact. energy: -0.924 local terms energy: -253.943348 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -60.038 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -926.151798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.151798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.751798 (E_RNA) where: Base-Base interactions energy: -575.781 where: short stacking energy: -238.924 Base-Backbone interact. energy: 1.861 local terms energy: -265.831828 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -67.663 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -865.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.680474 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -220.830 Base-Backbone interact. energy: 0.662 local terms energy: -244.733946 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: -136.800 (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: 44 Temperature: 1.150000 Total energy: -813.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.247483 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -192.836 Base-Backbone interact. energy: -0.871 local terms energy: -219.038994 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -46.488 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -712.528198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.528198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128198 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -160.260 Base-Backbone interact. energy: -2.939 local terms energy: -195.448737 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -38.391 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -701.224660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.224660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424660 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.638 local terms energy: -213.375805 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -40.116 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -612.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816876 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -164.982 Base-Backbone interact. energy: -1.305 local terms energy: -194.788818 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -31.059 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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -706.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935070 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -155.785 Base-Backbone interact. energy: 2.703 local terms energy: -198.921061 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -23.825 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1052.707107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.907107 (E_RNA) where: Base-Base interactions energy: -636.882 where: short stacking energy: -272.200 Base-Backbone interact. energy: -0.990 local terms energy: -287.035025 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -71.282 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -967.539320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.539320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.539320 (E_RNA) where: Base-Base interactions energy: -598.975 where: short stacking energy: -244.982 Base-Backbone interact. energy: -2.640 local terms energy: -257.924513 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -68.007 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -916.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.612784 (E_RNA) where: Base-Base interactions energy: -569.960 where: short stacking energy: -226.566 Base-Backbone interact. energy: 0.630 local terms energy: -260.282798 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -63.670 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -887.587494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.587494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.787494 (E_RNA) where: Base-Base interactions energy: -561.007 where: short stacking energy: -222.058 Base-Backbone interact. energy: -0.097 local terms energy: -243.683552 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -63.740 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -896.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.014684 (E_RNA) where: Base-Base interactions energy: -509.258 where: short stacking energy: -214.431 Base-Backbone interact. energy: -1.651 local terms energy: -250.105106 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -60.320 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -849.786336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.786336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.586336 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -203.402 Base-Backbone interact. energy: -2.505 local terms energy: -247.048093 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -57.230 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -732.840044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.440044 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.682 local terms energy: -215.993329 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -39.598 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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -694.619423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.619423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419423 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -172.685 Base-Backbone interact. energy: -1.025 local terms energy: -200.843666 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -35.721 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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -591.368302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168302 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.770 local terms energy: -184.191395 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.235 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -706.317194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.317194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717194 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.312 local terms energy: -199.577236 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -24.737 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1033.605506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.605506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.405506 (E_RNA) where: Base-Base interactions energy: -613.965 where: short stacking energy: -275.833 Base-Backbone interact. energy: 0.517 local terms energy: -295.957780 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -82.152 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -988.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.354997 (E_RNA) where: Base-Base interactions energy: -612.542 where: short stacking energy: -263.784 Base-Backbone interact. energy: -1.698 local terms energy: -264.114967 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -70.643 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -920.585504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.585504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.985504 (E_RNA) where: Base-Base interactions energy: -550.851 where: short stacking energy: -254.011 Base-Backbone interact. energy: -0.495 local terms energy: -284.639388 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -72.405 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -898.314785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.314785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.914785 (E_RNA) where: Base-Base interactions energy: -551.964 where: short stacking energy: -231.856 Base-Backbone interact. energy: 0.243 local terms energy: -260.194531 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -62.191 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -891.567336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.567336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.767336 (E_RNA) where: Base-Base interactions energy: -498.427 where: short stacking energy: -224.528 Base-Backbone interact. energy: -1.295 local terms energy: -255.045207 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -136.800 (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: 46 Temperature: 1.150000 Total energy: -816.831160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.831160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.831160 (E_RNA) where: Base-Base interactions energy: -477.971 where: short stacking energy: -193.376 Base-Backbone interact. energy: 0.291 local terms energy: -222.151454 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.851 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: 46 Temperature: 1.200000 Total energy: -771.421028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.421028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.021028 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -182.036 Base-Backbone interact. energy: 3.061 local terms energy: -233.292443 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.228 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -720.775682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.775682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375682 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -148.913 Base-Backbone interact. energy: 1.322 local terms energy: -210.960191 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -32.383 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: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -760.710690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.310690 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.699 local terms energy: -225.876953 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -41.692 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -545.323087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923087 (E_RNA) where: Base-Base interactions energy: -297.036 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.789 local terms energy: -161.097623 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -10.831 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1031.870405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.870405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.870405 (E_RNA) where: Base-Base interactions energy: -606.875 where: short stacking energy: -272.361 Base-Backbone interact. energy: -0.928 local terms energy: -298.067345 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -75.624 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -973.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.707562 (E_RNA) where: Base-Base interactions energy: -604.014 where: short stacking energy: -237.938 Base-Backbone interact. energy: -2.847 local terms energy: -252.847108 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -58.962 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -891.083125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.083125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.683125 (E_RNA) where: Base-Base interactions energy: -548.467 where: short stacking energy: -257.536 Base-Backbone interact. energy: -0.205 local terms energy: -256.011513 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -70.645 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -913.205674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.205674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.405674 (E_RNA) where: Base-Base interactions energy: -574.989 where: short stacking energy: -242.426 Base-Backbone interact. energy: -0.650 local terms energy: -254.766535 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -65.129 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -915.645748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.645748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.845748 (E_RNA) where: Base-Base interactions energy: -527.109 where: short stacking energy: -236.884 Base-Backbone interact. energy: 1.482 local terms energy: -253.218677 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: -136.800 (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: 47 Temperature: 1.150000 Total energy: -814.230391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.230391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.030391 (E_RNA) where: Base-Base interactions energy: -478.073 where: short stacking energy: -209.460 Base-Backbone interact. energy: -1.228 local terms energy: -219.729914 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -43.684 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -787.674772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.674772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.474772 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -192.674 Base-Backbone interact. energy: 0.636 local terms energy: -225.563228 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -41.503 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -757.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.459277 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.868 local terms energy: -210.700622 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -30.256 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -660.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.379696 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -166.043 Base-Backbone interact. energy: 1.862 local terms energy: -184.733773 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -36.224 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -579.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.654515 (E_RNA) where: Base-Base interactions energy: -322.550 where: short stacking energy: -132.644 Base-Backbone interact. energy: -1.098 local terms energy: -169.005982 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -21.081 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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1036.441745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.441745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.641745 (E_RNA) where: Base-Base interactions energy: -612.149 where: short stacking energy: -269.409 Base-Backbone interact. energy: -2.077 local terms energy: -294.415283 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -82.591 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -999.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.539909 (E_RNA) where: Base-Base interactions energy: -629.287 where: short stacking energy: -259.266 Base-Backbone interact. energy: -0.853 local terms energy: -261.400341 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -65.115 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -916.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.041098 (E_RNA) where: Base-Base interactions energy: -566.705 where: short stacking energy: -229.949 Base-Backbone interact. energy: -3.532 local terms energy: -259.804474 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -56.768 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -875.167956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.167956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.967956 (E_RNA) where: Base-Base interactions energy: -536.379 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.698 local terms energy: -249.890928 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -60.925 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -913.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.250524 (E_RNA) where: Base-Base interactions energy: -518.533 where: short stacking energy: -232.385 Base-Backbone interact. energy: -0.464 local terms energy: -257.253547 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: -136.800 (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: 48 Temperature: 1.150000 Total energy: -819.235929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.235929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.835929 (E_RNA) where: Base-Base interactions energy: -478.746 where: short stacking energy: -209.217 Base-Backbone interact. energy: 3.819 local terms energy: -230.908724 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -54.625 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -771.026740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.026740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.226740 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -201.255 Base-Backbone interact. energy: 1.283 local terms energy: -195.144308 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -136.800 (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: 48 Temperature: 1.250000 Total energy: -761.337268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.537268 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -173.620 Base-Backbone interact. energy: 0.018 local terms energy: -220.630619 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -136.800 (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: 48 Temperature: 1.300000 Total energy: -661.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897846 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -161.040 Base-Backbone interact. energy: -1.097 local terms energy: -212.550213 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -41.303 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -604.813245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213245 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -140.107 Base-Backbone interact. energy: -2.445 local terms energy: -190.020734 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -36.556 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1030.730987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.730987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.730987 (E_RNA) where: Base-Base interactions energy: -623.381 where: short stacking energy: -269.307 Base-Backbone interact. energy: -1.406 local terms energy: -279.944694 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -78.510 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1002.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.789531 (E_RNA) where: Base-Base interactions energy: -610.559 where: short stacking energy: -250.829 Base-Backbone interact. energy: -2.360 local terms energy: -277.870583 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -68.076 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -895.922140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.922140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.322140 (E_RNA) where: Base-Base interactions energy: -546.974 where: short stacking energy: -240.125 Base-Backbone interact. energy: 2.630 local terms energy: -266.977716 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -62.061 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -948.032515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.032515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.232515 (E_RNA) where: Base-Base interactions energy: -555.944 where: short stacking energy: -232.297 Base-Backbone interact. energy: -1.015 local terms energy: -254.273347 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -58.648 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -878.910224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.910224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.510224 (E_RNA) where: Base-Base interactions energy: -548.274 where: short stacking energy: -247.137 Base-Backbone interact. energy: -0.892 local terms energy: -243.344583 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -70.539 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -822.062790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.062790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.262790 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -201.153 Base-Backbone interact. energy: -1.249 local terms energy: -235.413304 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -51.333 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -790.661257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.461257 (E_RNA) where: Base-Base interactions energy: -474.407 where: short stacking energy: -198.613 Base-Backbone interact. energy: -2.707 local terms energy: -198.348189 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -41.254 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -794.329455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.329455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.129455 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -186.679 Base-Backbone interact. energy: -1.270 local terms energy: -242.353282 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -48.485 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -667.590702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.590702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790702 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -165.549 Base-Backbone interact. energy: 0.155 local terms energy: -193.895029 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -25.195 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -616.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299201 (E_RNA) where: Base-Base interactions energy: -347.778 where: short stacking energy: -167.079 Base-Backbone interact. energy: 0.435 local terms energy: -182.955719 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -27.711 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1040.361318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.361318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.361318 (E_RNA) where: Base-Base interactions energy: -625.640 where: short stacking energy: -282.361 Base-Backbone interact. energy: 1.867 local terms energy: -290.588623 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -79.046 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -990.632170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.632170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.232170 (E_RNA) where: Base-Base interactions energy: -614.933 where: short stacking energy: -272.923 Base-Backbone interact. energy: 2.341 local terms energy: -264.639990 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -66.639 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: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -944.994116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.994116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.994116 (E_RNA) where: Base-Base interactions energy: -542.412 where: short stacking energy: -225.849 Base-Backbone interact. energy: -1.587 local terms energy: -265.995605 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -65.018 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: 50 Temperature: 1.050000 Total energy: -875.619643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.619643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.019643 (E_RNA) where: Base-Base interactions energy: -531.131 where: short stacking energy: -229.601 Base-Backbone interact. energy: 1.642 local terms energy: -261.529821 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -61.951 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -867.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.542958 (E_RNA) where: Base-Base interactions energy: -517.339 where: short stacking energy: -221.304 Base-Backbone interact. energy: -1.747 local terms energy: -260.456939 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -61.264 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -801.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.351873 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -185.703 Base-Backbone interact. energy: -0.042 local terms energy: -238.036276 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -46.089 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -815.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.984788 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -203.876 Base-Backbone interact. energy: -1.429 local terms energy: -234.305151 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -51.407 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: 50 Temperature: 1.250000 Total energy: -711.653511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253511 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -171.380 Base-Backbone interact. energy: 0.607 local terms energy: -196.603492 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -31.215 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -697.884007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.884007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084007 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.507 local terms energy: -217.056304 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -39.820 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -604.330263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730263 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.325 local terms energy: -198.693572 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -24.860 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1062.709587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.709587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.709587 (E_RNA) where: Base-Base interactions energy: -632.273 where: short stacking energy: -276.437 Base-Backbone interact. energy: -1.971 local terms energy: -302.465892 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -75.149 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -991.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.180351 (E_RNA) where: Base-Base interactions energy: -567.281 where: short stacking energy: -248.970 Base-Backbone interact. energy: -1.863 local terms energy: -286.035746 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: -136.800 (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: 51 Temperature: 1.000000 Total energy: -986.043637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.043637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.643637 (E_RNA) where: Base-Base interactions energy: -604.425 where: short stacking energy: -255.319 Base-Backbone interact. energy: -2.058 local terms energy: -266.160608 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -72.278 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -886.322892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.322892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.922892 (E_RNA) where: Base-Base interactions energy: -545.972 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.944 local terms energy: -253.006726 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -58.496 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -854.676714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.676714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.076714 (E_RNA) where: Base-Base interactions energy: -531.321 where: short stacking energy: -232.960 Base-Backbone interact. energy: 1.732 local terms energy: -240.487841 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -60.047 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -812.995402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.995402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.995402 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -191.372 Base-Backbone interact. energy: -1.700 local terms energy: -233.418303 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -45.432 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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -783.392369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.592369 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -192.107 Base-Backbone interact. energy: -0.920 local terms energy: -219.964282 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: -136.800 (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: 51 Temperature: 1.250000 Total energy: -675.761046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.761046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961046 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -176.905 Base-Backbone interact. energy: -2.427 local terms energy: -199.703806 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -33.180 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -677.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737708 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -142.566 Base-Backbone interact. energy: -2.169 local terms energy: -198.368703 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -22.704 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -602.507598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907598 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.548 local terms energy: -187.803561 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -26.904 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1032.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.513853 (E_RNA) where: Base-Base interactions energy: -611.255 where: short stacking energy: -283.396 Base-Backbone interact. energy: -0.002 local terms energy: -293.256949 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -79.684 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -984.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.512506 (E_RNA) where: Base-Base interactions energy: -566.531 where: short stacking energy: -260.743 Base-Backbone interact. energy: -0.413 local terms energy: -280.569072 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: -136.800 (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: 52 Temperature: 1.000000 Total energy: -977.371820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.371820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.171820 (E_RNA) where: Base-Base interactions energy: -611.705 where: short stacking energy: -250.312 Base-Backbone interact. energy: -1.712 local terms energy: -248.754265 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -68.405 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -889.517392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.517392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.917392 (E_RNA) where: Base-Base interactions energy: -527.076 where: short stacking energy: -214.960 Base-Backbone interact. energy: -1.407 local terms energy: -276.433641 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -68.619 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -864.581863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.581863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.981863 (E_RNA) where: Base-Base interactions energy: -534.083 where: short stacking energy: -210.033 Base-Backbone interact. energy: -2.894 local terms energy: -243.004660 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -50.803 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -802.075053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.075053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.275053 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -187.678 Base-Backbone interact. energy: -1.460 local terms energy: -216.791790 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -136.800 (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: 52 Temperature: 1.200000 Total energy: -785.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.857989 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -195.194 Base-Backbone interact. energy: -1.826 local terms energy: -221.102524 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -47.241 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -662.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242978 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -178.485 Base-Backbone interact. energy: 0.157 local terms energy: -216.651987 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -34.928 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -686.094618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.094618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494618 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -166.709 Base-Backbone interact. energy: 0.355 local terms energy: -186.819075 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -29.361 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -624.418000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.418000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218000 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -140.274 Base-Backbone interact. energy: 1.056 local terms energy: -157.030566 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -22.314 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1050.004004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.004004 (E_RNA) where: Base-Base interactions energy: -626.631 where: short stacking energy: -277.579 Base-Backbone interact. energy: -2.412 local terms energy: -294.961025 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -78.025 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -977.064655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.064655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.864655 (E_RNA) where: Base-Base interactions energy: -595.507 where: short stacking energy: -249.509 Base-Backbone interact. energy: -0.059 local terms energy: -266.299126 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -69.541 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -959.564731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.564731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.764731 (E_RNA) where: Base-Base interactions energy: -556.522 where: short stacking energy: -247.415 Base-Backbone interact. energy: -1.209 local terms energy: -265.033611 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -66.179 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -904.651041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.651041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.051041 (E_RNA) where: Base-Base interactions energy: -568.462 where: short stacking energy: -238.531 Base-Backbone interact. energy: -3.398 local terms energy: -248.191361 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -59.562 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -855.273636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.273636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.873636 (E_RNA) where: Base-Base interactions energy: -513.309 where: short stacking energy: -222.224 Base-Backbone interact. energy: 1.009 local terms energy: -256.573330 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -65.838 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -826.347384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.347384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.347384 (E_RNA) where: Base-Base interactions energy: -455.351 where: short stacking energy: -214.224 Base-Backbone interact. energy: -1.929 local terms energy: -234.067715 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -58.919 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -795.484655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.484655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.684655 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -202.811 Base-Backbone interact. energy: -1.711 local terms energy: -223.290976 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -49.967 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -707.124143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.124143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124143 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.222 local terms energy: -205.385328 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -44.596 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -642.746402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.746402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.746402 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -150.589 Base-Backbone interact. energy: -1.443 local terms energy: -198.228060 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -33.733 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -679.384731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.384731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984731 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -148.375 Base-Backbone interact. energy: 1.128 local terms energy: -174.171501 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -25.402 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1053.757315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.757315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.957315 (E_RNA) where: Base-Base interactions energy: -623.956 where: short stacking energy: -274.360 Base-Backbone interact. energy: 1.882 local terms energy: -303.882753 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -83.716 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -986.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.510104 (E_RNA) where: Base-Base interactions energy: -608.653 where: short stacking energy: -268.520 Base-Backbone interact. energy: -1.194 local terms energy: -268.663008 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -71.964 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -957.721982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.921982 (E_RNA) where: Base-Base interactions energy: -546.036 where: short stacking energy: -239.059 Base-Backbone interact. energy: -0.554 local terms energy: -274.332411 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -66.310 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -901.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.121020 (E_RNA) where: Base-Base interactions energy: -552.650 where: short stacking energy: -230.781 Base-Backbone interact. energy: 0.181 local terms energy: -262.651794 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -53.034 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -827.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.350953 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -206.831 Base-Backbone interact. energy: -1.301 local terms energy: -245.132432 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -59.115 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: 54 Temperature: 1.150000 Total energy: -832.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.755793 (E_RNA) where: Base-Base interactions energy: -505.157 where: short stacking energy: -218.384 Base-Backbone interact. energy: -1.603 local terms energy: -242.996505 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -62.426 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -786.880056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.880056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.080056 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.407 local terms energy: -213.304480 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -49.091 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -765.695227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.695227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.895227 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -207.038 Base-Backbone interact. energy: 0.786 local terms energy: -226.651889 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -59.351 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -718.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913757 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -179.845 Base-Backbone interact. energy: 2.228 local terms energy: -206.413148 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -36.994 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -624.915261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.915261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.715261 (E_RNA) where: Base-Base interactions energy: -346.646 where: short stacking energy: -167.790 Base-Backbone interact. energy: 0.382 local terms energy: -172.451181 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -24.430 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1046.549845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.549845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.749845 (E_RNA) where: Base-Base interactions energy: -629.512 where: short stacking energy: -269.275 Base-Backbone interact. energy: 0.243 local terms energy: -289.480507 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -79.295 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1006.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.605922 (E_RNA) where: Base-Base interactions energy: -630.418 where: short stacking energy: -257.798 Base-Backbone interact. energy: -1.239 local terms energy: -260.949167 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -70.397 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -985.907068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.707068 (E_RNA) where: Base-Base interactions energy: -575.069 where: short stacking energy: -262.974 Base-Backbone interact. energy: -0.635 local terms energy: -277.002209 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -72.480 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: 55 Temperature: 1.050000 Total energy: -896.213001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.013001 (E_RNA) where: Base-Base interactions energy: -560.230 where: short stacking energy: -223.549 Base-Backbone interact. energy: -1.493 local terms energy: -246.290360 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -52.018 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -833.413474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.413474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213474 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -209.025 Base-Backbone interact. energy: -1.223 local terms energy: -241.680391 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -59.206 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: 55 Temperature: 1.150000 Total energy: -827.353155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.353155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.953155 (E_RNA) where: Base-Base interactions energy: -498.064 where: short stacking energy: -222.749 Base-Backbone interact. energy: -2.205 local terms energy: -240.683873 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -56.715 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -789.740686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.740686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.740686 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -192.998 Base-Backbone interact. energy: -1.453 local terms energy: -214.413950 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -39.177 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: 55 Temperature: 1.250000 Total energy: -735.277586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.277586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077586 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -169.809 Base-Backbone interact. energy: -1.714 local terms energy: -202.685140 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -34.897 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -716.778433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.778433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778433 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -175.721 Base-Backbone interact. energy: 3.295 local terms energy: -217.090448 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -42.341 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -631.447148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.447148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447148 (E_RNA) where: Base-Base interactions energy: -326.075 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.193 local terms energy: -197.178722 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -30.024 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1055.232858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.232858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.232858 (E_RNA) where: Base-Base interactions energy: -638.312 where: short stacking energy: -287.810 Base-Backbone interact. energy: -1.325 local terms energy: -289.595683 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -83.035 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1003.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.081612 (E_RNA) where: Base-Base interactions energy: -615.340 where: short stacking energy: -269.220 Base-Backbone interact. energy: -0.926 local terms energy: -273.815877 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -71.676 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -977.949700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.949700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.749700 (E_RNA) where: Base-Base interactions energy: -557.046 where: short stacking energy: -253.618 Base-Backbone interact. energy: -1.674 local terms energy: -286.029081 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -77.009 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -862.542383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.142383 (E_RNA) where: Base-Base interactions energy: -524.009 where: short stacking energy: -219.967 Base-Backbone interact. energy: 2.137 local terms energy: -254.270749 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -52.666 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -835.822592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.822592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.222592 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -214.643 Base-Backbone interact. energy: -1.337 local terms energy: -245.557659 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -59.077 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -818.139626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.339626 (E_RNA) where: Base-Base interactions energy: -464.034 where: short stacking energy: -202.140 Base-Backbone interact. energy: 0.019 local terms energy: -217.324630 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -41.083 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -792.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.320124 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -185.308 Base-Backbone interact. energy: -0.333 local terms energy: -241.405878 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -47.517 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: 56 Temperature: 1.250000 Total energy: -743.878258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.878258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.878258 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.515 local terms energy: -214.528819 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -32.292 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -692.853557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.853557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253557 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -165.253 Base-Backbone interact. energy: -2.243 local terms energy: -206.103428 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -32.275 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -704.366984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.366984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566984 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -176.785 Base-Backbone interact. energy: -2.251 local terms energy: -223.941188 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -46.221 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1064.581222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.581222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.781222 (E_RNA) where: Base-Base interactions energy: -639.535 where: short stacking energy: -277.538 Base-Backbone interact. energy: -1.735 local terms energy: -295.510979 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -82.822 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -996.856046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.456046 (E_RNA) where: Base-Base interactions energy: -618.661 where: short stacking energy: -263.119 Base-Backbone interact. energy: -1.795 local terms energy: -263.000434 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -75.884 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: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1006.613750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.613750 (E_RNA) where: Base-Base interactions energy: -596.131 where: short stacking energy: -277.469 Base-Backbone interact. energy: 0.180 local terms energy: -275.663174 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -80.359 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: 57 Temperature: 1.050000 Total energy: -892.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.737071 (E_RNA) where: Base-Base interactions energy: -553.139 where: short stacking energy: -238.104 Base-Backbone interact. energy: 3.852 local terms energy: -256.450275 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -61.267 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -839.127738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.127738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.527738 (E_RNA) where: Base-Base interactions energy: -499.322 where: short stacking energy: -229.078 Base-Backbone interact. energy: -1.123 local terms energy: -254.082735 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -58.967 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -817.680735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.680735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.480735 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -189.527 Base-Backbone interact. energy: -1.598 local terms energy: -232.735940 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -47.122 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -807.781333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.781333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.781333 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -217.638 Base-Backbone interact. energy: 0.115 local terms energy: -218.617963 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -49.490 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: 57 Temperature: 1.250000 Total energy: -733.209198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.209198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809198 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.930 local terms energy: -212.822977 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -54.525 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -703.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596630 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.532 local terms energy: -197.339592 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -33.729 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -651.733464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.733464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733464 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -157.121 Base-Backbone interact. energy: 0.595 local terms energy: -200.407103 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -35.634 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1051.528943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.528943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.528943 (E_RNA) where: Base-Base interactions energy: -632.154 where: short stacking energy: -268.442 Base-Backbone interact. energy: -1.901 local terms energy: -291.473961 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -81.185 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -974.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.554484 (E_RNA) where: Base-Base interactions energy: -606.739 where: short stacking energy: -254.822 Base-Backbone interact. energy: -2.521 local terms energy: -255.294779 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -59.302 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1002.583715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.583715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.583715 (E_RNA) where: Base-Base interactions energy: -595.511 where: short stacking energy: -264.887 Base-Backbone interact. energy: -0.231 local terms energy: -271.841769 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -80.679 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: 58 Temperature: 1.050000 Total energy: -900.069833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.069833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.469833 (E_RNA) where: Base-Base interactions energy: -546.993 where: short stacking energy: -228.277 Base-Backbone interact. energy: -1.652 local terms energy: -266.824449 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -63.410 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -839.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.807552 (E_RNA) where: Base-Base interactions energy: -466.622 where: short stacking energy: -215.048 Base-Backbone interact. energy: 0.094 local terms energy: -238.279369 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -54.080 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -838.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.130874 (E_RNA) where: Base-Base interactions energy: -506.887 where: short stacking energy: -216.694 Base-Backbone interact. energy: -4.867 local terms energy: -242.376384 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -56.042 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -790.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.504158 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -191.084 Base-Backbone interact. energy: -1.196 local terms energy: -226.421130 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -44.918 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -734.895376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.895376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.295376 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -178.575 Base-Backbone interact. energy: -0.886 local terms energy: -212.706370 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -35.413 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -730.536010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.536010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936010 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -156.748 Base-Backbone interact. energy: 0.024 local terms energy: -207.983903 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -35.774 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -626.617698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.617698 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -167.931 Base-Backbone interact. energy: 0.988 local terms energy: -199.742732 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -35.317 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1047.203138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.203138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203138 (E_RNA) where: Base-Base interactions energy: -625.701 where: short stacking energy: -283.555 Base-Backbone interact. energy: -1.206 local terms energy: -294.296598 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -83.803 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1043.467024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.467024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.467024 (E_RNA) where: Base-Base interactions energy: -604.582 where: short stacking energy: -278.147 Base-Backbone interact. energy: -1.141 local terms energy: -302.744420 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -84.835 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: 59 Temperature: 1.000000 Total energy: -951.670615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.670615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.470615 (E_RNA) where: Base-Base interactions energy: -580.865 where: short stacking energy: -247.878 Base-Backbone interact. energy: -1.962 local terms energy: -262.643871 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -70.532 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: 59 Temperature: 1.050000 Total energy: -878.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.305288 (E_RNA) where: Base-Base interactions energy: -550.547 where: short stacking energy: -215.949 Base-Backbone interact. energy: -0.364 local terms energy: -241.394089 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -52.284 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -863.266602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.266602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.666602 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -216.629 Base-Backbone interact. energy: -0.458 local terms energy: -246.081889 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -57.551 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -801.626362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.626362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.426362 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.625 local terms energy: -244.817944 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -61.434 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -771.664504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.664504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.064504 (E_RNA) where: Base-Base interactions energy: -470.723 where: short stacking energy: -207.027 Base-Backbone interact. energy: -1.056 local terms energy: -215.285323 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -46.023 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -763.090938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.090938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.690938 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -204.683 Base-Backbone interact. energy: 0.630 local terms energy: -217.579398 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.261 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -703.288285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.288285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288285 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.937 local terms energy: -188.525088 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -39.495 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -634.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230618 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.786 local terms energy: -195.298045 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -35.379 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1037.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.354304 (E_RNA) where: Base-Base interactions energy: -618.824 where: short stacking energy: -278.318 Base-Backbone interact. energy: -0.380 local terms energy: -292.149928 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -85.612 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1054.779783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.779783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.579783 (E_RNA) where: Base-Base interactions energy: -621.309 where: short stacking energy: -279.919 Base-Backbone interact. energy: -1.060 local terms energy: -299.211174 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -79.432 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -968.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.759905 (E_RNA) where: Base-Base interactions energy: -604.016 where: short stacking energy: -261.808 Base-Backbone interact. energy: 0.032 local terms energy: -256.775591 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -66.683 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -872.442041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.042041 (E_RNA) where: Base-Base interactions energy: -533.275 where: short stacking energy: -228.876 Base-Backbone interact. energy: 0.249 local terms energy: -253.016067 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -61.338 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -822.068778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.068778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.268778 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -191.828 Base-Backbone interact. energy: 0.339 local terms energy: -260.647603 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: -136.800 (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: 60 Temperature: 1.150000 Total energy: -855.208427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.208427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.808427 (E_RNA) where: Base-Base interactions energy: -465.352 where: short stacking energy: -207.335 Base-Backbone interact. energy: -0.916 local terms energy: -257.541166 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -54.334 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: 60 Temperature: 1.200000 Total energy: -808.899107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.899107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.099107 (E_RNA) where: Base-Base interactions energy: -463.962 where: short stacking energy: -197.616 Base-Backbone interact. energy: -0.952 local terms energy: -225.185115 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -52.270 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -740.218979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.218979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.418979 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -202.682 Base-Backbone interact. energy: -0.158 local terms energy: -221.159378 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -45.625 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -738.038713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.038713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.038713 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -166.195 Base-Backbone interact. energy: -2.137 local terms energy: -203.815037 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -31.677 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -622.440864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.440864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040864 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -148.530 Base-Backbone interact. energy: 4.202 local terms energy: -198.062843 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -31.832 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1062.294328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.294328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.494328 (E_RNA) where: Base-Base interactions energy: -628.298 where: short stacking energy: -275.845 Base-Backbone interact. energy: -2.137 local terms energy: -304.058848 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -80.067 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1043.192552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.192552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.392552 (E_RNA) where: Base-Base interactions energy: -615.845 where: short stacking energy: -278.741 Base-Backbone interact. energy: -0.269 local terms energy: -290.278507 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -76.236 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -964.737252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.737252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.337252 (E_RNA) where: Base-Base interactions energy: -592.878 where: short stacking energy: -252.396 Base-Backbone interact. energy: -2.941 local terms energy: -255.518414 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -63.586 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -886.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.140886 (E_RNA) where: Base-Base interactions energy: -488.125 where: short stacking energy: -232.630 Base-Backbone interact. energy: -0.294 local terms energy: -262.721684 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -53.681 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: 61 Temperature: 1.100000 Total energy: -873.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.158032 (E_RNA) where: Base-Base interactions energy: -534.997 where: short stacking energy: -243.320 Base-Backbone interact. energy: -2.303 local terms energy: -256.857833 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -63.388 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -842.647257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.647257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.447257 (E_RNA) where: Base-Base interactions energy: -478.584 where: short stacking energy: -212.465 Base-Backbone interact. energy: -0.631 local terms energy: -239.232200 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -58.199 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -806.628411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.628411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.628411 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -194.543 Base-Backbone interact. energy: 2.428 local terms energy: -234.523622 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -51.214 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -727.741932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741932 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -187.574 Base-Backbone interact. energy: -1.380 local terms energy: -197.053953 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -38.186 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -698.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.227622 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -179.621 Base-Backbone interact. energy: -1.560 local terms energy: -209.820820 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -44.631 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -644.604282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.604282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404282 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -173.916 Base-Backbone interact. energy: -1.664 local terms energy: -188.954407 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -29.243 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1058.399227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.399227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.999227 (E_RNA) where: Base-Base interactions energy: -629.261 where: short stacking energy: -290.289 Base-Backbone interact. energy: 0.022 local terms energy: -306.759952 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -87.179 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1072.163264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.163264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.363264 (E_RNA) where: Base-Base interactions energy: -635.367 where: short stacking energy: -285.813 Base-Backbone interact. energy: -0.341 local terms energy: -299.654775 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -136.800 (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: 62 Temperature: 1.000000 Total energy: -996.089976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.089976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.089976 (E_RNA) where: Base-Base interactions energy: -617.157 where: short stacking energy: -246.034 Base-Backbone interact. energy: 0.610 local terms energy: -262.543435 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -72.002 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -856.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.109315 (E_RNA) where: Base-Base interactions energy: -466.178 where: short stacking energy: -221.855 Base-Backbone interact. energy: -0.278 local terms energy: -253.653494 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: -136.800 (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: 62 Temperature: 1.100000 Total energy: -847.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.531945 (E_RNA) where: Base-Base interactions energy: -488.150 where: short stacking energy: -217.942 Base-Backbone interact. energy: -0.810 local terms energy: -232.571256 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -52.376 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -843.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.556708 (E_RNA) where: Base-Base interactions energy: -513.894 where: short stacking energy: -216.951 Base-Backbone interact. energy: -1.100 local terms energy: -243.563340 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -54.924 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -781.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.392948 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -196.606 Base-Backbone interact. energy: -0.505 local terms energy: -213.000375 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.633 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -744.637731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.637731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437731 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.090 local terms energy: -214.006060 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -38.538 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -703.436909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.436909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.036909 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -186.969 Base-Backbone interact. energy: -0.686 local terms energy: -200.738581 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -32.601 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -638.991376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.991376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991376 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.874 local terms energy: -192.499901 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -30.822 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1054.349474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.349474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.349474 (E_RNA) where: Base-Base interactions energy: -625.216 where: short stacking energy: -283.760 Base-Backbone interact. energy: 2.340 local terms energy: -305.474138 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -83.920 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1034.171766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.171766 (E_RNA) where: Base-Base interactions energy: -618.945 where: short stacking energy: -268.062 Base-Backbone interact. energy: -0.885 local terms energy: -279.341721 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -75.482 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: 63 Temperature: 1.000000 Total energy: -979.672908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.672908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.472908 (E_RNA) where: Base-Base interactions energy: -592.401 where: short stacking energy: -252.796 Base-Backbone interact. energy: -3.464 local terms energy: -277.607850 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -70.569 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -888.820720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.820720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.420720 (E_RNA) where: Base-Base interactions energy: -498.977 where: short stacking energy: -226.921 Base-Backbone interact. energy: -0.392 local terms energy: -267.051975 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -67.457 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -837.495183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.495183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.495183 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -198.592 Base-Backbone interact. energy: 0.599 local terms energy: -269.538449 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -60.846 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -872.064703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.064703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.664703 (E_RNA) where: Base-Base interactions energy: -526.089 where: short stacking energy: -226.368 Base-Backbone interact. energy: 0.148 local terms energy: -259.724256 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -64.855 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -813.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.897947 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -211.861 Base-Backbone interact. energy: -1.200 local terms energy: -250.222476 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -61.537 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -718.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.661242 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.421 local terms energy: -185.011819 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -37.724 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -724.208343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.208343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208343 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.345 local terms energy: -196.049362 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -42.162 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -740.206622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.206622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.406622 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -180.772 Base-Backbone interact. energy: -1.000 local terms energy: -196.664199 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -47.300 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1044.019513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.019513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.019513 (E_RNA) where: Base-Base interactions energy: -612.795 where: short stacking energy: -285.564 Base-Backbone interact. energy: -1.616 local terms energy: -303.608911 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -83.643 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1046.995630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.995630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.995630 (E_RNA) where: Base-Base interactions energy: -620.492 where: short stacking energy: -267.197 Base-Backbone interact. energy: -2.041 local terms energy: -289.461711 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -82.315 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: 64 Temperature: 1.000000 Total energy: -956.074442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.074442 (E_RNA) where: Base-Base interactions energy: -588.609 where: short stacking energy: -242.657 Base-Backbone interact. energy: -2.192 local terms energy: -248.274019 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -67.602 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -901.585029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.585029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.985029 (E_RNA) where: Base-Base interactions energy: -512.058 where: short stacking energy: -234.036 Base-Backbone interact. energy: 4.946 local terms energy: -273.873052 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -67.517 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -892.934765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.934765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.134765 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -223.308 Base-Backbone interact. energy: -0.507 local terms energy: -248.742406 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: -136.800 (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: 64 Temperature: 1.150000 Total energy: -828.450818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.450818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.850818 (E_RNA) where: Base-Base interactions energy: -525.231 where: short stacking energy: -213.665 Base-Backbone interact. energy: -1.727 local terms energy: -216.892456 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -55.933 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -798.460389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.460389 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.505 local terms energy: -227.016731 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -49.786 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -730.446064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.246064 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -177.332 Base-Backbone interact. energy: -1.153 local terms energy: -225.259960 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -36.199 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -761.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.833663 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -195.832 Base-Backbone interact. energy: -2.147 local terms energy: -195.186300 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -42.614 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -715.498605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.498605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898605 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.871 local terms energy: -201.502271 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -36.417 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1045.543747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.543747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.543747 (E_RNA) where: Base-Base interactions energy: -626.573 where: short stacking energy: -276.520 Base-Backbone interact. energy: 4.479 local terms energy: -297.449475 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -87.199 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1047.454919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.454919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.454919 (E_RNA) where: Base-Base interactions energy: -616.892 where: short stacking energy: -258.486 Base-Backbone interact. energy: -1.929 local terms energy: -293.634011 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -85.541 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: 65 Temperature: 1.000000 Total energy: -980.787193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.787193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.987193 (E_RNA) where: Base-Base interactions energy: -607.862 where: short stacking energy: -236.941 Base-Backbone interact. energy: -1.709 local terms energy: -252.416236 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -71.435 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -905.695294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.695294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.695294 (E_RNA) where: Base-Base interactions energy: -527.891 where: short stacking energy: -217.850 Base-Backbone interact. energy: -0.584 local terms energy: -242.220298 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -58.340 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: 65 Temperature: 1.100000 Total energy: -866.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.419754 (E_RNA) where: Base-Base interactions energy: -492.664 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.034 local terms energy: -252.722132 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -52.395 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -853.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.577571 (E_RNA) where: Base-Base interactions energy: -506.373 where: short stacking energy: -219.694 Base-Backbone interact. energy: 1.030 local terms energy: -262.234611 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -63.077 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -774.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651388 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -191.543 Base-Backbone interact. energy: -0.640 local terms energy: -220.641688 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -42.612 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: 65 Temperature: 1.250000 Total energy: -783.765063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.765063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.365063 (E_RNA) where: Base-Base interactions energy: -454.911 where: short stacking energy: -192.370 Base-Backbone interact. energy: 1.314 local terms energy: -207.768330 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -46.530 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -692.892812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.892812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292812 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.872 local terms energy: -197.165673 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -41.512 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -719.335707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.335707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.535707 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -159.882 Base-Backbone interact. energy: -1.734 local terms energy: -192.204826 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 0.900000 Total energy: -1068.024196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.024196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.224196 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -282.951 Base-Backbone interact. energy: -0.735 local terms energy: -295.806669 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -84.407 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1013.926089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.926089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.926089 (E_RNA) where: Base-Base interactions energy: -604.160 where: short stacking energy: -282.210 Base-Backbone interact. energy: -1.439 local terms energy: -282.327181 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -83.421 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -967.514315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.514315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.314315 (E_RNA) where: Base-Base interactions energy: -596.918 where: short stacking energy: -251.834 Base-Backbone interact. energy: -1.387 local terms energy: -254.009075 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -63.988 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -899.932097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.932097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.132097 (E_RNA) where: Base-Base interactions energy: -531.267 where: short stacking energy: -256.002 Base-Backbone interact. energy: -0.845 local terms energy: -231.020497 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 1.100000 Total energy: -855.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.938967 (E_RNA) where: Base-Base interactions energy: -480.555 where: short stacking energy: -220.527 Base-Backbone interact. energy: -2.386 local terms energy: -249.997264 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -58.418 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -814.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.423887 (E_RNA) where: Base-Base interactions energy: -487.380 where: short stacking energy: -212.173 Base-Backbone interact. energy: -1.504 local terms energy: -240.539447 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -48.014 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -838.461363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.461363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461363 (E_RNA) where: Base-Base interactions energy: -495.147 where: short stacking energy: -214.426 Base-Backbone interact. energy: -1.278 local terms energy: -225.036062 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -52.200 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: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -806.492520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.492520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.092520 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -191.384 Base-Backbone interact. energy: 2.932 local terms energy: -228.987921 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -48.567 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: 66 Temperature: 1.300000 Total energy: -738.072321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.072321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872321 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -165.266 Base-Backbone interact. energy: -1.048 local terms energy: -218.793516 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -42.069 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -624.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169741 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -168.275 Base-Backbone interact. energy: -1.242 local terms energy: -174.632930 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -22.558 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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1071.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.486997 (E_RNA) where: Base-Base interactions energy: -623.782 where: short stacking energy: -279.564 Base-Backbone interact. energy: -0.906 local terms energy: -309.799265 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1024.584728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.584728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.384728 (E_RNA) where: Base-Base interactions energy: -614.857 where: short stacking energy: -277.212 Base-Backbone interact. energy: -1.492 local terms energy: -284.035860 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -80.395 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -943.837877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.837877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.237877 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -239.329 Base-Backbone interact. energy: -1.837 local terms energy: -249.553103 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -57.893 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -889.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.690408 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -201.207 Base-Backbone interact. energy: 0.820 local terms energy: -268.369425 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -58.765 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -885.818969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.818969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.018969 (E_RNA) where: Base-Base interactions energy: -508.413 where: short stacking energy: -218.486 Base-Backbone interact. energy: -0.103 local terms energy: -240.503325 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -57.152 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -851.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.103258 (E_RNA) where: Base-Base interactions energy: -487.674 where: short stacking energy: -226.598 Base-Backbone interact. energy: -0.236 local terms energy: -243.192584 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -56.657 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -802.341613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.341613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.341613 (E_RNA) where: Base-Base interactions energy: -489.385 where: short stacking energy: -200.855 Base-Backbone interact. energy: 0.428 local terms energy: -232.384795 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -43.160 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: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -763.695813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.695813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.895813 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -180.061 Base-Backbone interact. energy: -0.994 local terms energy: -211.891543 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: -136.800 (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: 67 Temperature: 1.300000 Total energy: -764.524487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.524487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.324487 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.951 local terms energy: -216.381219 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -47.877 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -661.682106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282106 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.627 local terms energy: -195.555342 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -26.803 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1065.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.671673 (E_RNA) where: Base-Base interactions energy: -636.066 where: short stacking energy: -282.324 Base-Backbone interact. energy: -2.207 local terms energy: -290.399159 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1037.282732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.282732 (E_RNA) where: Base-Base interactions energy: -610.748 where: short stacking energy: -286.549 Base-Backbone interact. energy: -1.684 local terms energy: -298.851098 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -80.964 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -915.355195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.355195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.955195 (E_RNA) where: Base-Base interactions energy: -537.509 where: short stacking energy: -251.573 Base-Backbone interact. energy: -1.392 local terms energy: -254.053830 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -66.867 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -946.399800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.399800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.199800 (E_RNA) where: Base-Base interactions energy: -572.399 where: short stacking energy: -231.287 Base-Backbone interact. energy: -0.494 local terms energy: -258.307286 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -61.833 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -887.643956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.643956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.643956 (E_RNA) where: Base-Base interactions energy: -497.233 where: short stacking energy: -228.831 Base-Backbone interact. energy: 1.980 local terms energy: -257.390945 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -68.351 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: 68 Temperature: 1.150000 Total energy: -820.906260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.906260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.706260 (E_RNA) where: Base-Base interactions energy: -446.569 where: short stacking energy: -189.891 Base-Backbone interact. energy: -0.770 local terms energy: -240.367143 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -48.032 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: 68 Temperature: 1.200000 Total energy: -774.399552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.199552 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -205.184 Base-Backbone interact. energy: -1.098 local terms energy: -210.598162 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -46.408 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -770.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.866498 (E_RNA) where: Base-Base interactions energy: -467.377 where: short stacking energy: -188.686 Base-Backbone interact. energy: -1.377 local terms energy: -217.112533 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -41.791 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -733.198473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.198473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798473 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -182.060 Base-Backbone interact. energy: -2.528 local terms energy: -205.954565 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -47.575 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -608.053877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.453877 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -134.507 Base-Backbone interact. energy: 1.018 local terms energy: -178.788432 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -24.811 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1076.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.073978 (E_RNA) where: Base-Base interactions energy: -654.257 where: short stacking energy: -288.943 Base-Backbone interact. energy: -0.581 local terms energy: -285.235987 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1041.661058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.661058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.661058 (E_RNA) where: Base-Base interactions energy: -639.746 where: short stacking energy: -277.920 Base-Backbone interact. energy: 0.119 local terms energy: -276.034061 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -70.500 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -926.598792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.598792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.398792 (E_RNA) where: Base-Base interactions energy: -541.514 where: short stacking energy: -252.456 Base-Backbone interact. energy: -1.769 local terms energy: -259.115893 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -58.744 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -926.277884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.277884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.077884 (E_RNA) where: Base-Base interactions energy: -522.780 where: short stacking energy: -239.460 Base-Backbone interact. energy: 0.119 local terms energy: -270.415987 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -77.230 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -913.410560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.410560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.410560 (E_RNA) where: Base-Base interactions energy: -557.394 where: short stacking energy: -231.678 Base-Backbone interact. energy: -1.968 local terms energy: -237.048528 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -60.629 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -866.750395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.750395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.750395 (E_RNA) where: Base-Base interactions energy: -488.087 where: short stacking energy: -217.492 Base-Backbone interact. energy: 3.375 local terms energy: -247.038214 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -51.666 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -795.031736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.031736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.031736 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.146 local terms energy: -230.023098 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -48.613 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: 69 Temperature: 1.250000 Total energy: -725.275945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.275945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.875945 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -187.815 Base-Backbone interact. energy: -2.132 local terms energy: -193.004635 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -32.003 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -751.074304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.074304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.274304 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -202.713 Base-Backbone interact. energy: -1.310 local terms energy: -209.821890 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.297 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -619.992457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.392457 (E_RNA) where: Base-Base interactions energy: -347.282 where: short stacking energy: -140.604 Base-Backbone interact. energy: -1.220 local terms energy: -186.890141 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -23.894 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1067.814657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.814657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.814657 (E_RNA) where: Base-Base interactions energy: -634.575 where: short stacking energy: -291.309 Base-Backbone interact. energy: -0.775 local terms energy: -297.464257 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -84.483 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1029.741723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.741723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.741723 (E_RNA) where: Base-Base interactions energy: -615.968 where: short stacking energy: -287.081 Base-Backbone interact. energy: -1.068 local terms energy: -286.705223 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -80.709 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -973.736210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.736210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.936210 (E_RNA) where: Base-Base interactions energy: -559.997 where: short stacking energy: -276.244 Base-Backbone interact. energy: 0.230 local terms energy: -286.169463 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -81.702 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -909.924510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.924510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.724510 (E_RNA) where: Base-Base interactions energy: -538.812 where: short stacking energy: -224.475 Base-Backbone interact. energy: 1.314 local terms energy: -248.227272 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -62.566 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -914.128318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.128318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.528318 (E_RNA) where: Base-Base interactions energy: -559.348 where: short stacking energy: -209.095 Base-Backbone interact. energy: -3.087 local terms energy: -240.093906 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -60.973 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -879.856292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.856292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.656292 (E_RNA) where: Base-Base interactions energy: -516.368 where: short stacking energy: -215.102 Base-Backbone interact. energy: 1.136 local terms energy: -231.425104 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -52.608 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: 70 Temperature: 1.200000 Total energy: -796.187515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.187515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.187515 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -192.166 Base-Backbone interact. energy: -2.322 local terms energy: -226.696464 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -47.158 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: 70 Temperature: 1.250000 Total energy: -743.162890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.162890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.362890 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -181.623 Base-Backbone interact. energy: -0.186 local terms energy: -218.640791 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -41.934 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -730.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994141 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -174.256 Base-Backbone interact. energy: -1.821 local terms energy: -218.979845 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -49.101 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -620.494151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.494151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.094151 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.687 local terms energy: -172.955128 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -31.103 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1057.559815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.559815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.559815 (E_RNA) where: Base-Base interactions energy: -641.604 where: short stacking energy: -262.207 Base-Backbone interact. energy: -0.538 local terms energy: -280.418163 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -72.931 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: 71 Temperature: 0.950000 Total energy: -1036.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.185626 (E_RNA) where: Base-Base interactions energy: -617.969 where: short stacking energy: -280.189 Base-Backbone interact. energy: 2.375 local terms energy: -294.591341 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -85.542 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -931.798029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.798029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.398029 (E_RNA) where: Base-Base interactions energy: -529.980 where: short stacking energy: -264.838 Base-Backbone interact. energy: -1.761 local terms energy: -268.656252 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -69.685 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: 71 Temperature: 1.050000 Total energy: -900.896690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.896690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.696690 (E_RNA) where: Base-Base interactions energy: -523.662 where: short stacking energy: -226.019 Base-Backbone interact. energy: -1.758 local terms energy: -251.277141 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -60.286 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -889.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.632018 (E_RNA) where: Base-Base interactions energy: -540.264 where: short stacking energy: -236.614 Base-Backbone interact. energy: 1.944 local terms energy: -237.312750 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -64.904 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -871.816755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.816755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.816755 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -224.562 Base-Backbone interact. energy: 0.883 local terms energy: -234.069972 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -59.849 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -805.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.808033 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -190.228 Base-Backbone interact. energy: -0.106 local terms energy: -239.279341 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -45.364 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -790.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151319 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -201.411 Base-Backbone interact. energy: -0.603 local terms energy: -230.985331 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -53.457 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -659.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480446 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.959 local terms energy: -192.278446 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -25.733 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -607.874087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.874087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.074087 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -139.747 Base-Backbone interact. energy: -1.036 local terms energy: -191.216719 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -27.716 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: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1067.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.132732 (E_RNA) where: Base-Base interactions energy: -639.563 where: short stacking energy: -283.621 Base-Backbone interact. energy: -0.815 local terms energy: -291.754435 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -78.572 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: 72 Temperature: 0.950000 Total energy: -1043.453694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.453694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.253694 (E_RNA) where: Base-Base interactions energy: -623.552 where: short stacking energy: -271.813 Base-Backbone interact. energy: -1.221 local terms energy: -294.481210 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -79.043 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -958.108428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.108428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.108428 (E_RNA) where: Base-Base interactions energy: -539.935 where: short stacking energy: -246.033 Base-Backbone interact. energy: -1.387 local terms energy: -281.786216 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -71.479 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -943.527802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.727802 (E_RNA) where: Base-Base interactions energy: -555.004 where: short stacking energy: -233.536 Base-Backbone interact. energy: -1.741 local terms energy: -258.982889 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -59.329 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -906.174180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.174180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.774180 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -226.826 Base-Backbone interact. energy: -0.428 local terms energy: -251.411315 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -61.916 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -882.976992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.976992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.976992 (E_RNA) where: Base-Base interactions energy: -525.811 where: short stacking energy: -229.163 Base-Backbone interact. energy: -2.534 local terms energy: -246.632111 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -59.940 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -795.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.606457 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -197.250 Base-Backbone interact. energy: -1.646 local terms energy: -222.125001 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -52.531 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: 72 Temperature: 1.250000 Total energy: -767.353598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.353598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.153598 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -188.700 Base-Backbone interact. energy: 1.764 local terms energy: -210.304280 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.900 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -627.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057582 (E_RNA) where: Base-Base interactions energy: -356.438 where: short stacking energy: -163.209 Base-Backbone interact. energy: 0.908 local terms energy: -189.527612 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -31.909 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -631.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369171 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -156.627 Base-Backbone interact. energy: 2.028 local terms energy: -181.465653 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -30.495 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1097.036574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.036574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.236574 (E_RNA) where: Base-Base interactions energy: -665.081 where: short stacking energy: -271.338 Base-Backbone interact. energy: -0.999 local terms energy: -294.156743 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -76.572 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1039.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.768890 (E_RNA) where: Base-Base interactions energy: -616.393 where: short stacking energy: -272.697 Base-Backbone interact. energy: -0.145 local terms energy: -302.230362 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -83.858 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -959.527529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.527529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.527529 (E_RNA) where: Base-Base interactions energy: -536.656 where: short stacking energy: -243.731 Base-Backbone interact. energy: 2.371 local terms energy: -290.242014 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -76.843 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -928.405703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.405703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.405703 (E_RNA) where: Base-Base interactions energy: -549.644 where: short stacking energy: -234.755 Base-Backbone interact. energy: 0.895 local terms energy: -244.656562 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -55.900 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -906.919940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.919940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.319940 (E_RNA) where: Base-Base interactions energy: -526.402 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.933 local terms energy: -249.985596 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -66.397 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -864.836142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.836142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.036142 (E_RNA) where: Base-Base interactions energy: -533.533 where: short stacking energy: -236.858 Base-Backbone interact. energy: 1.235 local terms energy: -222.738126 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -56.455 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -794.089559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.089559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.689559 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -183.401 Base-Backbone interact. energy: 0.358 local terms energy: -226.930246 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -46.627 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -772.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.287429 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -192.458 Base-Backbone interact. energy: -1.580 local terms energy: -213.072547 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -44.172 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -678.836791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.836791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836791 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -157.315 Base-Backbone interact. energy: -2.583 local terms energy: -186.773493 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -33.045 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -610.650468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050468 (E_RNA) where: Base-Base interactions energy: -345.886 where: short stacking energy: -143.944 Base-Backbone interact. energy: 6.789 local terms energy: -186.953160 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -26.413 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1067.517766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.517766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.717766 (E_RNA) where: Base-Base interactions energy: -634.999 where: short stacking energy: -284.741 Base-Backbone interact. energy: -0.797 local terms energy: -294.920989 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1035.162654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.162654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.962654 (E_RNA) where: Base-Base interactions energy: -620.100 where: short stacking energy: -273.508 Base-Backbone interact. energy: 1.403 local terms energy: -292.265263 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -83.900 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -947.569388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.569388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.369388 (E_RNA) where: Base-Base interactions energy: -548.510 where: short stacking energy: -247.258 Base-Backbone interact. energy: 0.326 local terms energy: -266.185641 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -75.039 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -918.274600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.274600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.674600 (E_RNA) where: Base-Base interactions energy: -537.851 where: short stacking energy: -233.112 Base-Backbone interact. energy: -3.039 local terms energy: -247.784514 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -60.162 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -933.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.669676 (E_RNA) where: Base-Base interactions energy: -539.665 where: short stacking energy: -223.667 Base-Backbone interact. energy: -1.297 local terms energy: -257.706938 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -60.825 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -862.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.587899 (E_RNA) where: Base-Base interactions energy: -512.060 where: short stacking energy: -215.444 Base-Backbone interact. energy: -0.645 local terms energy: -243.882982 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -52.777 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -783.128235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.128235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.928235 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -181.892 Base-Backbone interact. energy: -0.742 local terms energy: -227.022381 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -42.172 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -779.758077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.758077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.558077 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -196.242 Base-Backbone interact. energy: -0.011 local terms energy: -194.748322 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -36.994 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -712.683007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.683007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.883007 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -180.833 Base-Backbone interact. energy: 0.517 local terms energy: -198.675140 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -37.803 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -647.177563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.177563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.577563 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -169.722 Base-Backbone interact. energy: 2.924 local terms energy: -181.884430 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -35.684 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1075.141748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.141748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.341748 (E_RNA) where: Base-Base interactions energy: -633.176 where: short stacking energy: -279.127 Base-Backbone interact. energy: -1.742 local terms energy: -303.424280 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1029.214104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.214104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.014104 (E_RNA) where: Base-Base interactions energy: -611.928 where: short stacking energy: -277.764 Base-Backbone interact. energy: -0.754 local terms energy: -292.331541 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.520 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -970.123119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.123119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.923119 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -260.880 Base-Backbone interact. energy: 0.571 local terms energy: -278.894616 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -74.355 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: 75 Temperature: 1.050000 Total energy: -946.697911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.697911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.497911 (E_RNA) where: Base-Base interactions energy: -556.451 where: short stacking energy: -214.348 Base-Backbone interact. energy: -1.009 local terms energy: -256.037318 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -60.392 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -936.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.556740 (E_RNA) where: Base-Base interactions energy: -546.940 where: short stacking energy: -236.854 Base-Backbone interact. energy: -1.831 local terms energy: -254.785331 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -60.136 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -795.817267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.817267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.417267 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -202.563 Base-Backbone interact. energy: -0.652 local terms energy: -225.665011 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -49.593 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -829.333035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.333035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.533035 (E_RNA) where: Base-Base interactions energy: -490.413 where: short stacking energy: -197.105 Base-Backbone interact. energy: 0.618 local terms energy: -229.737627 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -52.680 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -766.727450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.727450 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.513 local terms energy: -215.222967 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.105 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -659.752900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.752900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152900 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.777 local terms energy: -181.823615 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -28.824 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -653.161104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.161104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361104 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -169.981 Base-Backbone interact. energy: 0.563 local terms energy: -187.241298 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -33.097 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1038.971262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.971262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.571262 (E_RNA) where: Base-Base interactions energy: -628.308 where: short stacking energy: -263.842 Base-Backbone interact. energy: -0.317 local terms energy: -287.946039 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -76.118 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1072.089686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.089686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.289686 (E_RNA) where: Base-Base interactions energy: -647.762 where: short stacking energy: -287.203 Base-Backbone interact. energy: -0.288 local terms energy: -287.239587 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -136.800 (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: 76 Temperature: 1.000000 Total energy: -974.180591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.180591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.180591 (E_RNA) where: Base-Base interactions energy: -580.851 where: short stacking energy: -241.523 Base-Backbone interact. energy: -1.015 local terms energy: -257.314659 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -65.708 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: 76 Temperature: 1.050000 Total energy: -959.168752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.168752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.168752 (E_RNA) where: Base-Base interactions energy: -545.539 where: short stacking energy: -252.570 Base-Backbone interact. energy: -0.443 local terms energy: -278.186362 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -71.319 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: 76 Temperature: 1.100000 Total energy: -931.509208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.509208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.309208 (E_RNA) where: Base-Base interactions energy: -544.067 where: short stacking energy: -223.522 Base-Backbone interact. energy: -0.934 local terms energy: -253.308230 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -65.627 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -795.306825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.306825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.306825 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -182.448 Base-Backbone interact. energy: -1.570 local terms energy: -234.685091 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -45.503 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -837.452285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.452285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452285 (E_RNA) where: Base-Base interactions energy: -498.924 where: short stacking energy: -215.980 Base-Backbone interact. energy: -1.956 local terms energy: -228.572660 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -70.180 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -773.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.556401 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -195.870 Base-Backbone interact. energy: -0.137 local terms energy: -226.433618 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.620 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -633.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.973361 (E_RNA) where: Base-Base interactions energy: -367.842 where: short stacking energy: -168.932 Base-Backbone interact. energy: 0.184 local terms energy: -179.315790 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -31.608 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -655.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505018 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -166.169 Base-Backbone interact. energy: -1.012 local terms energy: -175.161107 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -33.404 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1047.612043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.612043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.812043 (E_RNA) where: Base-Base interactions energy: -624.053 where: short stacking energy: -266.189 Base-Backbone interact. energy: -0.410 local terms energy: -295.348847 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -78.635 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1048.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.589435 (E_RNA) where: Base-Base interactions energy: -606.769 where: short stacking energy: -261.100 Base-Backbone interact. energy: -5.648 local terms energy: -299.172015 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: -136.800 (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: 77 Temperature: 1.000000 Total energy: -971.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.205987 (E_RNA) where: Base-Base interactions energy: -564.498 where: short stacking energy: -249.536 Base-Backbone interact. energy: -1.063 local terms energy: -270.644757 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -63.989 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -916.645435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.645435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.445435 (E_RNA) where: Base-Base interactions energy: -510.006 where: short stacking energy: -224.655 Base-Backbone interact. energy: -0.273 local terms energy: -273.166571 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -66.135 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -934.777771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.577771 (E_RNA) where: Base-Base interactions energy: -545.126 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.588 local terms energy: -255.863905 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -59.887 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -830.001619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.001619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.201619 (E_RNA) where: Base-Base interactions energy: -503.481 where: short stacking energy: -219.567 Base-Backbone interact. energy: 1.112 local terms energy: -217.832874 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -61.527 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -792.910596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.910596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.510596 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -191.698 Base-Backbone interact. energy: 0.646 local terms energy: -242.241320 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -42.717 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: 77 Temperature: 1.250000 Total energy: -765.328286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.328286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.728286 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -191.482 Base-Backbone interact. energy: -1.069 local terms energy: -225.308987 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -52.194 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -633.339305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.339305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339305 (E_RNA) where: Base-Base interactions energy: -332.933 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.848 local terms energy: -218.558331 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -29.365 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -615.676244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276244 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -134.797 Base-Backbone interact. energy: -2.290 local terms energy: -188.783027 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -28.118 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1052.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.777746 (E_RNA) where: Base-Base interactions energy: -633.092 where: short stacking energy: -282.271 Base-Backbone interact. energy: -0.092 local terms energy: -293.594054 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -79.560 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1047.323617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.323617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.523617 (E_RNA) where: Base-Base interactions energy: -619.483 where: short stacking energy: -262.452 Base-Backbone interact. energy: 0.059 local terms energy: -291.098944 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: -136.800 (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: 78 Temperature: 1.000000 Total energy: -984.131941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.131941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.931941 (E_RNA) where: Base-Base interactions energy: -575.790 where: short stacking energy: -242.432 Base-Backbone interact. energy: -2.157 local terms energy: -272.984370 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -71.550 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: 78 Temperature: 1.050000 Total energy: -959.206920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.206920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.806920 (E_RNA) where: Base-Base interactions energy: -560.446 where: short stacking energy: -269.970 Base-Backbone interact. energy: -0.282 local terms energy: -267.079274 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -75.706 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: 78 Temperature: 1.100000 Total energy: -934.997179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.997179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.997179 (E_RNA) where: Base-Base interactions energy: -551.139 where: short stacking energy: -238.974 Base-Backbone interact. energy: -0.380 local terms energy: -248.477878 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -66.145 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -815.792796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.792796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.992796 (E_RNA) where: Base-Base interactions energy: -478.779 where: short stacking energy: -207.661 Base-Backbone interact. energy: -1.583 local terms energy: -225.630123 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -54.837 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -775.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.946776 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -192.711 Base-Backbone interact. energy: 0.350 local terms energy: -222.142984 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -43.951 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -736.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452822 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -168.401 Base-Backbone interact. energy: -1.028 local terms energy: -204.441532 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -33.271 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -598.388038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588038 (E_RNA) where: Base-Base interactions energy: -319.720 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.072 local terms energy: -204.796102 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -30.315 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -589.489161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.089161 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.994 local terms energy: -166.702043 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -21.927 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1061.089257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.089257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.289257 (E_RNA) where: Base-Base interactions energy: -640.357 where: short stacking energy: -274.237 Base-Backbone interact. energy: 2.171 local terms energy: -295.103359 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -80.193 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1042.973961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.973961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.173961 (E_RNA) where: Base-Base interactions energy: -630.359 where: short stacking energy: -271.744 Base-Backbone interact. energy: -1.186 local terms energy: -274.629027 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 1.000000 Total energy: -988.567395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.567395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.167395 (E_RNA) where: Base-Base interactions energy: -577.181 where: short stacking energy: -244.931 Base-Backbone interact. energy: -1.178 local terms energy: -278.808315 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -72.882 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -973.173845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.173845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.173845 (E_RNA) where: Base-Base interactions energy: -560.511 where: short stacking energy: -246.625 Base-Backbone interact. energy: -0.541 local terms energy: -277.121800 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -78.503 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -927.827533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.827533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.427533 (E_RNA) where: Base-Base interactions energy: -523.897 where: short stacking energy: -247.362 Base-Backbone interact. energy: -0.191 local terms energy: -272.339422 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -75.974 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -829.675428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.675428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.475428 (E_RNA) where: Base-Base interactions energy: -451.087 where: short stacking energy: -216.254 Base-Backbone interact. energy: -3.059 local terms energy: -242.329124 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -62.495 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -821.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.185957 (E_RNA) where: Base-Base interactions energy: -478.210 where: short stacking energy: -205.427 Base-Backbone interact. energy: -1.966 local terms energy: -233.009357 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -53.320 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -749.349634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.349634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.349634 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -167.692 Base-Backbone interact. energy: -1.467 local terms energy: -210.644158 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -37.418 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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -630.900537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.900537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900537 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -153.044 Base-Backbone interact. energy: -1.398 local terms energy: -181.711073 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -38.805 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -575.999087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599087 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.638 local terms energy: -174.557406 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -28.678 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1075.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.547185 (E_RNA) where: Base-Base interactions energy: -639.584 where: short stacking energy: -284.475 Base-Backbone interact. energy: 0.002 local terms energy: -309.964772 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -83.357 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1054.695143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.695143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.695143 (E_RNA) where: Base-Base interactions energy: -632.992 where: short stacking energy: -274.063 Base-Backbone interact. energy: -1.698 local terms energy: -285.004938 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -84.567 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: 80 Temperature: 1.000000 Total energy: -1004.483137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.483137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.483137 (E_RNA) where: Base-Base interactions energy: -601.146 where: short stacking energy: -263.375 Base-Backbone interact. energy: -1.080 local terms energy: -267.257056 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -66.732 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -997.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.477200 (E_RNA) where: Base-Base interactions energy: -587.024 where: short stacking energy: -260.443 Base-Backbone interact. energy: 0.149 local terms energy: -277.601906 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -80.988 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: 80 Temperature: 1.100000 Total energy: -906.624823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.624823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.224823 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -232.456 Base-Backbone interact. energy: -0.797 local terms energy: -270.881260 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -69.365 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -809.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.855796 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -203.957 Base-Backbone interact. energy: -0.764 local terms energy: -227.590896 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: -136.800 (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: 80 Temperature: 1.200000 Total energy: -778.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.060440 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -193.460 Base-Backbone interact. energy: 0.108 local terms energy: -230.337105 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -55.109 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -759.370435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.370435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.770435 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -179.389 Base-Backbone interact. energy: -1.774 local terms energy: -221.017504 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -43.449 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -632.347384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.347384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347384 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -158.667 Base-Backbone interact. energy: -1.830 local terms energy: -203.872413 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -31.651 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -526.977514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.377514 (E_RNA) where: Base-Base interactions energy: -299.416 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.943 local terms energy: -151.017718 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -8.803 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1060.269366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.269366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.269366 (E_RNA) where: Base-Base interactions energy: -628.477 where: short stacking energy: -260.029 Base-Backbone interact. energy: -0.877 local terms energy: -304.915333 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -76.842 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1031.202401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.202401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.202401 (E_RNA) where: Base-Base interactions energy: -602.597 where: short stacking energy: -266.336 Base-Backbone interact. energy: 0.028 local terms energy: -293.633417 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -77.830 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1001.243557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.243557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.243557 (E_RNA) where: Base-Base interactions energy: -584.481 where: short stacking energy: -241.977 Base-Backbone interact. energy: -1.359 local terms energy: -280.404187 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -72.843 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: 81 Temperature: 1.050000 Total energy: -938.829754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.829754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.629754 (E_RNA) where: Base-Base interactions energy: -533.343 where: short stacking energy: -246.587 Base-Backbone interact. energy: 0.755 local terms energy: -273.042653 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -71.402 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -958.309087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.309087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.309087 (E_RNA) where: Base-Base interactions energy: -569.874 where: short stacking energy: -247.627 Base-Backbone interact. energy: -0.981 local terms energy: -252.454651 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -71.843 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -829.703473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.703473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503473 (E_RNA) where: Base-Base interactions energy: -459.132 where: short stacking energy: -212.280 Base-Backbone interact. energy: 0.700 local terms energy: -238.070734 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -62.254 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -781.186520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.186520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.986520 (E_RNA) where: Base-Base interactions energy: -470.945 where: short stacking energy: -192.788 Base-Backbone interact. energy: -1.088 local terms energy: -202.953727 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -40.216 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -763.974930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.974930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.974930 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -196.186 Base-Backbone interact. energy: -0.105 local terms energy: -203.451998 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -44.677 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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -604.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961366 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -155.448 Base-Backbone interact. energy: 0.006 local terms energy: -194.521319 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -39.952 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -498.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549137 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -141.357 Base-Backbone interact. energy: 1.842 local terms energy: -172.059212 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -21.816 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1063.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.283096 (E_RNA) where: Base-Base interactions energy: -656.319 where: short stacking energy: -285.126 Base-Backbone interact. energy: 3.054 local terms energy: -282.018364 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -83.208 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1049.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.780673 (E_RNA) where: Base-Base interactions energy: -630.431 where: short stacking energy: -279.101 Base-Backbone interact. energy: -0.459 local terms energy: -281.890292 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -82.633 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -972.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.877772 (E_RNA) where: Base-Base interactions energy: -579.154 where: short stacking energy: -255.409 Base-Backbone interact. energy: -1.412 local terms energy: -258.312022 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -68.979 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: 82 Temperature: 1.050000 Total energy: -949.234271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.234271 (E_RNA) where: Base-Base interactions energy: -537.692 where: short stacking energy: -236.308 Base-Backbone interact. energy: -0.082 local terms energy: -276.460607 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -73.805 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: 82 Temperature: 1.100000 Total energy: -962.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.771897 (E_RNA) where: Base-Base interactions energy: -568.521 where: short stacking energy: -242.639 Base-Backbone interact. energy: -2.641 local terms energy: -254.609914 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -136.800 (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: 82 Temperature: 1.150000 Total energy: -821.146507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.146507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.746507 (E_RNA) where: Base-Base interactions energy: -469.459 where: short stacking energy: -218.767 Base-Backbone interact. energy: 0.824 local terms energy: -221.111094 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -54.375 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -783.045913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.045913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.645913 (E_RNA) where: Base-Base interactions energy: -466.310 where: short stacking energy: -190.326 Base-Backbone interact. energy: -2.262 local terms energy: -210.073872 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -45.566 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -771.038245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.038245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.838245 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.296 local terms energy: -217.137656 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -49.793 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -620.297750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.297750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897750 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.510 local terms energy: -194.158533 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -28.975 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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -502.504177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504177 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -128.926 Base-Backbone interact. energy: 1.078 local terms energy: -176.485488 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -15.140 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1052.691122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.891122 (E_RNA) where: Base-Base interactions energy: -632.459 where: short stacking energy: -284.536 Base-Backbone interact. energy: -2.858 local terms energy: -289.573668 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -82.230 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1046.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.713804 (E_RNA) where: Base-Base interactions energy: -627.707 where: short stacking energy: -273.961 Base-Backbone interact. energy: -0.358 local terms energy: -281.648957 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -83.139 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 1.000000 Total energy: -973.841422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.841422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.841422 (E_RNA) where: Base-Base interactions energy: -582.269 where: short stacking energy: -230.122 Base-Backbone interact. energy: -1.711 local terms energy: -254.861196 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -60.576 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: 83 Temperature: 1.050000 Total energy: -957.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.780663 (E_RNA) where: Base-Base interactions energy: -536.456 where: short stacking energy: -253.375 Base-Backbone interact. energy: -0.355 local terms energy: -287.969882 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -77.082 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -935.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.679414 (E_RNA) where: Base-Base interactions energy: -551.231 where: short stacking energy: -222.743 Base-Backbone interact. energy: -3.021 local terms energy: -244.427430 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 1.150000 Total energy: -872.003541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.003541 (E_RNA) where: Base-Base interactions energy: -471.905 where: short stacking energy: -207.441 Base-Backbone interact. energy: -0.111 local terms energy: -264.987570 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -65.526 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -811.270276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.270276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.070276 (E_RNA) where: Base-Base interactions energy: -481.817 where: short stacking energy: -225.554 Base-Backbone interact. energy: 0.284 local terms energy: -223.538039 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -55.769 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -774.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.719641 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -182.694 Base-Backbone interact. energy: 1.189 local terms energy: -226.356552 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.512 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -610.471971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.471971 (E_RNA) where: Base-Base interactions energy: -333.408 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.434 local terms energy: -204.629308 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -37.887 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: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -556.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281078 (E_RNA) where: Base-Base interactions energy: -285.474 where: short stacking energy: -124.328 Base-Backbone interact. energy: 1.159 local terms energy: -169.965705 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -21.834 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1067.236200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.236200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.436200 (E_RNA) where: Base-Base interactions energy: -655.706 where: short stacking energy: -293.564 Base-Backbone interact. energy: -2.533 local terms energy: -281.197148 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -81.488 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1035.547124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.547124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.747124 (E_RNA) where: Base-Base interactions energy: -617.173 where: short stacking energy: -258.647 Base-Backbone interact. energy: -0.046 local terms energy: -281.528684 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: -136.800 (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: 84 Temperature: 1.000000 Total energy: -998.560317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.560317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.560317 (E_RNA) where: Base-Base interactions energy: -580.010 where: short stacking energy: -265.941 Base-Backbone interact. energy: 0.011 local terms energy: -283.561946 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -72.724 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: 84 Temperature: 1.050000 Total energy: -922.719486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.719486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.919486 (E_RNA) where: Base-Base interactions energy: -527.122 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.514 local terms energy: -258.283267 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -136.800 (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: 84 Temperature: 1.100000 Total energy: -935.875856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.875856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.475856 (E_RNA) where: Base-Base interactions energy: -540.969 where: short stacking energy: -223.500 Base-Backbone interact. energy: -1.724 local terms energy: -261.782249 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -63.869 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -870.609940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.609940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.609940 (E_RNA) where: Base-Base interactions energy: -476.200 where: short stacking energy: -221.921 Base-Backbone interact. energy: -0.989 local terms energy: -258.421400 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -72.425 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -801.638196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.638196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.638196 (E_RNA) where: Base-Base interactions energy: -469.419 where: short stacking energy: -205.196 Base-Backbone interact. energy: -3.365 local terms energy: -220.853799 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -51.582 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -770.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.973091 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -167.662 Base-Backbone interact. energy: -1.190 local terms energy: -217.459221 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -39.891 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -638.345751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.345751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.145751 (E_RNA) where: Base-Base interactions energy: -317.973 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.276 local terms energy: -204.896588 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -35.518 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -597.815700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.815700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615700 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -156.286 Base-Backbone interact. energy: 0.793 local terms energy: -201.055327 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -37.241 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1054.987202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.987202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.187202 (E_RNA) where: Base-Base interactions energy: -644.030 where: short stacking energy: -285.797 Base-Backbone interact. energy: -1.482 local terms energy: -281.674667 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -78.193 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1028.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.365613 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -277.631 Base-Backbone interact. energy: 1.834 local terms energy: -274.533133 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.000000 Total energy: -965.937576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.937576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.137576 (E_RNA) where: Base-Base interactions energy: -546.001 where: short stacking energy: -242.054 Base-Backbone interact. energy: 0.546 local terms energy: -283.682304 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -70.096 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -952.513816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.513816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.713816 (E_RNA) where: Base-Base interactions energy: -553.708 where: short stacking energy: -229.867 Base-Backbone interact. energy: -0.914 local terms energy: -261.091604 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.100000 Total energy: -914.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954949 (E_RNA) where: Base-Base interactions energy: -524.128 where: short stacking energy: -230.577 Base-Backbone interact. energy: -0.513 local terms energy: -255.313794 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -65.068 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -871.801060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.801060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.801060 (E_RNA) where: Base-Base interactions energy: -489.128 where: short stacking energy: -218.878 Base-Backbone interact. energy: -1.446 local terms energy: -246.226645 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -53.066 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -778.479551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.479551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.879551 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -206.508 Base-Backbone interact. energy: 0.485 local terms energy: -239.149244 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -58.259 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -776.950243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.950243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.750243 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.930 local terms energy: -223.228356 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -53.836 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -668.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900071 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -161.801 Base-Backbone interact. energy: 1.512 local terms energy: -202.617598 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -31.264 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -598.450095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850095 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -136.635 Base-Backbone interact. energy: -3.693 local terms energy: -181.626750 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -24.803 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1050.014455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.014455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.814455 (E_RNA) where: Base-Base interactions energy: -617.841 where: short stacking energy: -272.637 Base-Backbone interact. energy: -2.990 local terms energy: -304.982813 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -82.643 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1036.534156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.534156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.734156 (E_RNA) where: Base-Base interactions energy: -619.608 where: short stacking energy: -281.696 Base-Backbone interact. energy: -1.204 local terms energy: -278.922247 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -70.679 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -980.758925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.758925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.958925 (E_RNA) where: Base-Base interactions energy: -573.325 where: short stacking energy: -248.388 Base-Backbone interact. energy: -0.055 local terms energy: -270.578686 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.050000 Total energy: -955.987492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.987492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.187492 (E_RNA) where: Base-Base interactions energy: -576.971 where: short stacking energy: -262.214 Base-Backbone interact. energy: 3.596 local terms energy: -245.812476 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -68.784 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -920.234593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.234593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.234593 (E_RNA) where: Base-Base interactions energy: -511.434 where: short stacking energy: -243.103 Base-Backbone interact. energy: -1.553 local terms energy: -272.248195 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -66.992 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: 86 Temperature: 1.150000 Total energy: -879.840243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.040243 (E_RNA) where: Base-Base interactions energy: -492.972 where: short stacking energy: -223.851 Base-Backbone interact. energy: 0.603 local terms energy: -250.671770 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.200000 Total energy: -773.951247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.951247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.751247 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -191.564 Base-Backbone interact. energy: -2.808 local terms energy: -214.500837 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -33.585 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -730.341729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.341729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.741729 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -200.629 Base-Backbone interact. energy: 0.942 local terms energy: -191.943231 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -42.263 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -669.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908761 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -164.740 Base-Backbone interact. energy: 4.197 local terms energy: -189.529290 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -27.337 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -570.857863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657863 (E_RNA) where: Base-Base interactions energy: -316.771 where: short stacking energy: -137.710 Base-Backbone interact. energy: -1.116 local terms energy: -182.770444 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -32.630 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1051.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.972395 (E_RNA) where: Base-Base interactions energy: -615.599 where: short stacking energy: -274.629 Base-Backbone interact. energy: -1.016 local terms energy: -307.358013 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -84.796 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1054.485142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.485142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.485142 (E_RNA) where: Base-Base interactions energy: -630.781 where: short stacking energy: -279.788 Base-Backbone interact. energy: -0.422 local terms energy: -288.281754 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -77.368 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: 87 Temperature: 1.000000 Total energy: -990.886394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.886394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.686394 (E_RNA) where: Base-Base interactions energy: -590.082 where: short stacking energy: -248.683 Base-Backbone interact. energy: 0.066 local terms energy: -267.670312 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -70.825 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -979.544783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.544783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.344783 (E_RNA) where: Base-Base interactions energy: -573.002 where: short stacking energy: -246.046 Base-Backbone interact. energy: -1.649 local terms energy: -271.693539 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -72.619 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -899.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.271092 (E_RNA) where: Base-Base interactions energy: -506.604 where: short stacking energy: -230.358 Base-Backbone interact. energy: -1.676 local terms energy: -253.990849 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: -136.800 (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: 87 Temperature: 1.150000 Total energy: -892.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448603 (E_RNA) where: Base-Base interactions energy: -511.443 where: short stacking energy: -232.664 Base-Backbone interact. energy: -0.178 local terms energy: -245.828305 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -67.550 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: 87 Temperature: 1.200000 Total energy: -785.595090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.595090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.395090 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.259 local terms energy: -233.429766 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -57.709 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -700.236537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.236537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236537 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -172.978 Base-Backbone interact. energy: -1.679 local terms energy: -192.426109 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -37.598 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -653.665844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.665844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465844 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -158.535 Base-Backbone interact. energy: 2.752 local terms energy: -173.574615 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -18.914 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -537.812695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612695 (E_RNA) where: Base-Base interactions energy: -281.375 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.187 local terms energy: -186.050920 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -21.647 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1073.857167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.857167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.857167 (E_RNA) where: Base-Base interactions energy: -634.910 where: short stacking energy: -269.138 Base-Backbone interact. energy: -0.085 local terms energy: -303.862428 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -75.471 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: 88 Temperature: 0.950000 Total energy: -1044.945988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.945988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.745988 (E_RNA) where: Base-Base interactions energy: -624.192 where: short stacking energy: -286.913 Base-Backbone interact. energy: 0.353 local terms energy: -296.906381 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -80.831 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1031.391813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.391813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.591813 (E_RNA) where: Base-Base interactions energy: -616.341 where: short stacking energy: -277.139 Base-Backbone interact. energy: 0.178 local terms energy: -278.429089 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.050000 Total energy: -974.365325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.365325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.365325 (E_RNA) where: Base-Base interactions energy: -566.276 where: short stacking energy: -252.010 Base-Backbone interact. energy: -1.582 local terms energy: -271.507941 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -72.421 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: 88 Temperature: 1.100000 Total energy: -907.645104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.645104 (E_RNA) where: Base-Base interactions energy: -520.097 where: short stacking energy: -230.637 Base-Backbone interact. energy: 1.382 local terms energy: -253.930174 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -61.388 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -877.452930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.452930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.452930 (E_RNA) where: Base-Base interactions energy: -495.603 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.715 local terms energy: -246.134682 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -59.855 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: 88 Temperature: 1.200000 Total energy: -782.327157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.327157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.527157 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -188.867 Base-Backbone interact. energy: 0.020 local terms energy: -203.144031 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.250000 Total energy: -703.923352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.923352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523352 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -175.017 Base-Backbone interact. energy: -1.106 local terms energy: -221.793815 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -47.622 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -653.189820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.189820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189820 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.833 local terms energy: -175.175622 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -30.268 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -489.443056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.443056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.443056 (E_RNA) where: Base-Base interactions energy: -260.676 where: short stacking energy: -145.545 Base-Backbone interact. energy: 3.316 local terms energy: -160.082781 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -15.133 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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1079.689817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.689817 (E_RNA) where: Base-Base interactions energy: -643.146 where: short stacking energy: -278.686 Base-Backbone interact. energy: -0.216 local terms energy: -301.327317 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -83.758 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: 89 Temperature: 0.950000 Total energy: -1040.201146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.201146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.201146 (E_RNA) where: Base-Base interactions energy: -628.239 where: short stacking energy: -269.814 Base-Backbone interact. energy: -1.180 local terms energy: -275.782322 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -74.051 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: 89 Temperature: 1.000000 Total energy: -1008.700289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.700289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.100289 (E_RNA) where: Base-Base interactions energy: -606.259 where: short stacking energy: -267.628 Base-Backbone interact. energy: 0.822 local terms energy: -282.663075 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -80.758 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -971.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.663237 (E_RNA) where: Base-Base interactions energy: -588.351 where: short stacking energy: -236.197 Base-Backbone interact. energy: -1.222 local terms energy: -250.090110 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -54.113 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -923.514872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.514872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.514872 (E_RNA) where: Base-Base interactions energy: -527.612 where: short stacking energy: -252.105 Base-Backbone interact. energy: -2.365 local terms energy: -258.537486 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -69.046 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -888.343614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.343614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.543614 (E_RNA) where: Base-Base interactions energy: -501.096 where: short stacking energy: -230.846 Base-Backbone interact. energy: -1.076 local terms energy: -249.371214 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -68.059 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -780.627247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.827247 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.753 local terms energy: -214.167397 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.250000 Total energy: -685.475946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.475946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475946 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -184.605 Base-Backbone interact. energy: -1.412 local terms energy: -208.387091 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.608 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -658.274779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.274779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474779 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.199 local terms energy: -197.789299 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -33.490 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -518.257432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.257432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.857432 (E_RNA) where: Base-Base interactions energy: -248.466 where: short stacking energy: -125.328 Base-Backbone interact. energy: 2.059 local terms energy: -203.450312 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -26.540 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1070.765977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.765977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.965977 (E_RNA) where: Base-Base interactions energy: -637.354 where: short stacking energy: -268.560 Base-Backbone interact. energy: 0.035 local terms energy: -296.646730 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: -136.800 (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: 90 Temperature: 0.950000 Total energy: -1034.746080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.746080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.946080 (E_RNA) where: Base-Base interactions energy: -608.702 where: short stacking energy: -248.391 Base-Backbone interact. energy: -3.462 local terms energy: -285.782240 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: -136.800 (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: 90 Temperature: 1.000000 Total energy: -991.435561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.435561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.635561 (E_RNA) where: Base-Base interactions energy: -598.934 where: short stacking energy: -244.005 Base-Backbone interact. energy: -1.252 local terms energy: -254.449261 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -63.241 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -999.136982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.136982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.336982 (E_RNA) where: Base-Base interactions energy: -598.916 where: short stacking energy: -274.886 Base-Backbone interact. energy: 6.656 local terms energy: -279.076318 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -74.844 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -894.381590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.381590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.781590 (E_RNA) where: Base-Base interactions energy: -510.786 where: short stacking energy: -244.643 Base-Backbone interact. energy: -0.338 local terms energy: -253.658185 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -66.394 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -882.127884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.127884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.327884 (E_RNA) where: Base-Base interactions energy: -496.843 where: short stacking energy: -218.781 Base-Backbone interact. energy: 0.213 local terms energy: -257.698055 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -71.577 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -777.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.360687 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -174.563 Base-Backbone interact. energy: 1.400 local terms energy: -228.227738 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -49.513 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -673.021257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.021257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821257 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.533 local terms energy: -208.028208 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -37.977 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -666.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351753 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -161.085 Base-Backbone interact. energy: 0.471 local terms energy: -177.789343 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -28.922 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: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -498.825753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225753 (E_RNA) where: Base-Base interactions energy: -257.055 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.638 local terms energy: -175.808895 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -26.126 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1071.012056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.012056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.012056 (E_RNA) where: Base-Base interactions energy: -652.845 where: short stacking energy: -293.761 Base-Backbone interact. energy: -1.500 local terms energy: -281.667319 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -81.394 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: 91 Temperature: 0.950000 Total energy: -1014.417612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.417612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.617612 (E_RNA) where: Base-Base interactions energy: -605.237 where: short stacking energy: -261.229 Base-Backbone interact. energy: -2.932 local terms energy: -269.448484 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -69.597 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: 91 Temperature: 1.000000 Total energy: -970.995822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.995822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.995822 (E_RNA) where: Base-Base interactions energy: -566.724 where: short stacking energy: -242.781 Base-Backbone interact. energy: -0.590 local terms energy: -268.682311 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -62.317 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: 91 Temperature: 1.050000 Total energy: -974.854192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.854192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.454192 (E_RNA) where: Base-Base interactions energy: -585.446 where: short stacking energy: -256.486 Base-Backbone interact. energy: -1.035 local terms energy: -265.972991 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -73.259 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -903.914694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.914694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.714694 (E_RNA) where: Base-Base interactions energy: -520.755 where: short stacking energy: -244.579 Base-Backbone interact. energy: -0.610 local terms energy: -249.350002 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -65.848 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -810.566334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.566334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.566334 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -204.417 Base-Backbone interact. energy: -1.968 local terms energy: -234.337322 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -60.154 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: 91 Temperature: 1.200000 Total energy: -861.648931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.648931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.848931 (E_RNA) where: Base-Base interactions energy: -482.073 where: short stacking energy: -218.947 Base-Backbone interact. energy: -1.303 local terms energy: -241.472978 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -56.611 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -758.726329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.726329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.526329 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -183.662 Base-Backbone interact. energy: -0.962 local terms energy: -225.441596 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -45.304 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -659.534127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.534127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934127 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -181.868 Base-Backbone interact. energy: -0.191 local terms energy: -202.323171 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -47.977 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -516.794098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.994098 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -115.918 Base-Backbone interact. energy: -1.022 local terms energy: -158.548895 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -10.124 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1048.631678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.631678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.831678 (E_RNA) where: Base-Base interactions energy: -619.664 where: short stacking energy: -265.577 Base-Backbone interact. energy: -1.003 local terms energy: -291.164905 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -82.020 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1053.981718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.981718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.981718 (E_RNA) where: Base-Base interactions energy: -632.328 where: short stacking energy: -267.287 Base-Backbone interact. energy: -0.414 local terms energy: -286.239903 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -77.399 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -995.083315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.083315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.083315 (E_RNA) where: Base-Base interactions energy: -600.733 where: short stacking energy: -275.462 Base-Backbone interact. energy: -1.991 local terms energy: -266.359310 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -77.274 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -961.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.856280 (E_RNA) where: Base-Base interactions energy: -569.429 where: short stacking energy: -237.981 Base-Backbone interact. energy: -2.013 local terms energy: -256.414435 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -67.447 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -921.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.442536 (E_RNA) where: Base-Base interactions energy: -543.954 where: short stacking energy: -240.545 Base-Backbone interact. energy: 0.022 local terms energy: -244.510031 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -62.634 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -814.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.989037 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -212.927 Base-Backbone interact. energy: -0.527 local terms energy: -238.231291 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -59.553 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: 92 Temperature: 1.200000 Total energy: -849.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.992388 (E_RNA) where: Base-Base interactions energy: -482.728 where: short stacking energy: -215.992 Base-Backbone interact. energy: -0.607 local terms energy: -234.656808 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -56.561 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -720.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458895 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -164.410 Base-Backbone interact. energy: -2.522 local terms energy: -204.168065 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -35.854 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -635.974088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174088 (E_RNA) where: Base-Base interactions energy: -340.193 where: short stacking energy: -149.812 Base-Backbone interact. energy: -2.012 local terms energy: -192.968804 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.325 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -574.127665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.727665 (E_RNA) where: Base-Base interactions energy: -291.623 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.276 local terms energy: -195.827699 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -23.321 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1079.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.532354 (E_RNA) where: Base-Base interactions energy: -637.649 where: short stacking energy: -271.059 Base-Backbone interact. energy: -1.935 local terms energy: -302.948047 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 0.950000 Total energy: -1060.838039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.838039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.838039 (E_RNA) where: Base-Base interactions energy: -648.945 where: short stacking energy: -271.030 Base-Backbone interact. energy: 0.063 local terms energy: -276.955958 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -77.030 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: 93 Temperature: 1.000000 Total energy: -1030.830906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.830906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.030906 (E_RNA) where: Base-Base interactions energy: -609.714 where: short stacking energy: -272.376 Base-Backbone interact. energy: -0.351 local terms energy: -292.966167 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -85.501 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -962.414823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.414823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.214823 (E_RNA) where: Base-Base interactions energy: -569.952 where: short stacking energy: -237.917 Base-Backbone interact. energy: -3.175 local terms energy: -256.088051 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -63.431 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -956.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.099404 (E_RNA) where: Base-Base interactions energy: -554.749 where: short stacking energy: -227.976 Base-Backbone interact. energy: 2.827 local terms energy: -268.177598 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 1.150000 Total energy: -869.113857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.113857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.313857 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -226.875 Base-Backbone interact. energy: -1.026 local terms energy: -239.156002 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 1.200000 Total energy: -791.228668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.228668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.228668 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.003 local terms energy: -225.255528 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -46.482 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: 93 Temperature: 1.250000 Total energy: -733.713319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.713319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.513319 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -186.093 Base-Backbone interact. energy: -2.020 local terms energy: -230.904744 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -40.442 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -662.940680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.940680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740680 (E_RNA) where: Base-Base interactions energy: -352.904 where: short stacking energy: -163.623 Base-Backbone interact. energy: 3.044 local terms energy: -206.881031 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -28.905 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: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -592.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950489 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -150.555 Base-Backbone interact. energy: -2.855 local terms energy: -184.664049 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -32.254 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1060.896373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.896373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.696373 (E_RNA) where: Base-Base interactions energy: -637.043 where: short stacking energy: -273.598 Base-Backbone interact. energy: -0.794 local terms energy: -289.859407 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -81.084 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: 94 Temperature: 0.950000 Total energy: -1062.640660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.640660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.640660 (E_RNA) where: Base-Base interactions energy: -648.806 where: short stacking energy: -287.566 Base-Backbone interact. energy: -2.089 local terms energy: -276.745539 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -78.228 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: 94 Temperature: 1.000000 Total energy: -992.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.327408 (E_RNA) where: Base-Base interactions energy: -587.026 where: short stacking energy: -248.470 Base-Backbone interact. energy: -0.057 local terms energy: -270.244846 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -72.599 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: 94 Temperature: 1.050000 Total energy: -970.319327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.319327 (E_RNA) where: Base-Base interactions energy: -568.404 where: short stacking energy: -268.205 Base-Backbone interact. energy: 0.614 local terms energy: -276.529666 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -75.427 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -931.686432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.686432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.686432 (E_RNA) where: Base-Base interactions energy: -525.068 where: short stacking energy: -238.462 Base-Backbone interact. energy: -0.819 local terms energy: -270.799655 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -67.363 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: 94 Temperature: 1.150000 Total energy: -867.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.777958 (E_RNA) where: Base-Base interactions energy: -483.618 where: short stacking energy: -217.346 Base-Backbone interact. energy: -1.985 local terms energy: -250.175105 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -64.192 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: 94 Temperature: 1.200000 Total energy: -796.369237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.369237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.969237 (E_RNA) where: Base-Base interactions energy: -452.379 where: short stacking energy: -198.336 Base-Backbone interact. energy: -0.191 local terms energy: -212.399042 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -42.904 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -706.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383126 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -164.880 Base-Backbone interact. energy: -1.695 local terms energy: -209.770758 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -38.367 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -572.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093343 (E_RNA) where: Base-Base interactions energy: -308.869 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.753 local terms energy: -174.471072 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -17.619 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -650.264808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.264808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664808 (E_RNA) where: Base-Base interactions energy: -339.684 where: short stacking energy: -144.948 Base-Backbone interact. energy: -1.549 local terms energy: -206.431817 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.154 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: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1068.412102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.412102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.012102 (E_RNA) where: Base-Base interactions energy: -652.613 where: short stacking energy: -288.024 Base-Backbone interact. energy: -0.275 local terms energy: -284.124427 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -77.865 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: 95 Temperature: 0.950000 Total energy: -1034.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.028228 (E_RNA) where: Base-Base interactions energy: -630.483 where: short stacking energy: -262.143 Base-Backbone interact. energy: -1.470 local terms energy: -266.075910 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -136.800 (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: 95 Temperature: 1.000000 Total energy: -1020.955683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.955683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.155683 (E_RNA) where: Base-Base interactions energy: -610.451 where: short stacking energy: -266.264 Base-Backbone interact. energy: 0.043 local terms energy: -273.747934 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -78.678 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -955.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.684345 (E_RNA) where: Base-Base interactions energy: -561.713 where: short stacking energy: -256.673 Base-Backbone interact. energy: -1.487 local terms energy: -257.484560 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -72.995 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -936.047328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.047328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.847328 (E_RNA) where: Base-Base interactions energy: -550.281 where: short stacking energy: -228.460 Base-Backbone interact. energy: -1.807 local terms energy: -259.759305 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -69.876 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: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -871.668867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.668867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.668867 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -219.769 Base-Backbone interact. energy: -0.965 local terms energy: -247.615248 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -59.910 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: 95 Temperature: 1.200000 Total energy: -796.177817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.177817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.377817 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -206.880 Base-Backbone interact. energy: -0.130 local terms energy: -230.178781 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: -136.800 (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: 95 Temperature: 1.250000 Total energy: -714.371319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.371319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571319 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.877 local terms energy: -202.253262 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -42.929 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -609.139358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.339358 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.149 local terms energy: -199.806844 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -32.208 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -611.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318402 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.434 local terms energy: -195.599543 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -29.256 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1052.685390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.685390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.885390 (E_RNA) where: Base-Base interactions energy: -624.558 where: short stacking energy: -249.459 Base-Backbone interact. energy: -2.003 local terms energy: -289.324185 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 0.950000 Total energy: -1073.441918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.441918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.441918 (E_RNA) where: Base-Base interactions energy: -656.496 where: short stacking energy: -277.078 Base-Backbone interact. energy: 0.021 local terms energy: -281.967233 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -72.769 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: 96 Temperature: 1.000000 Total energy: -1036.455287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.455287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.655287 (E_RNA) where: Base-Base interactions energy: -609.975 where: short stacking energy: -285.507 Base-Backbone interact. energy: -1.063 local terms energy: -288.617409 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 1.050000 Total energy: -943.067859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.067859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.267859 (E_RNA) where: Base-Base interactions energy: -535.372 where: short stacking energy: -236.410 Base-Backbone interact. energy: -3.032 local terms energy: -267.863850 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 1.100000 Total energy: -931.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.035162 (E_RNA) where: Base-Base interactions energy: -535.390 where: short stacking energy: -249.766 Base-Backbone interact. energy: -1.444 local terms energy: -272.201161 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -71.953 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -865.154793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.154793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.954793 (E_RNA) where: Base-Base interactions energy: -491.734 where: short stacking energy: -202.886 Base-Backbone interact. energy: -1.624 local terms energy: -238.596552 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -44.923 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: 96 Temperature: 1.200000 Total energy: -811.832679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.832679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.032679 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -185.519 Base-Backbone interact. energy: -1.342 local terms energy: -237.357281 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 1.250000 Total energy: -692.544357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.544357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144357 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -166.312 Base-Backbone interact. energy: 1.478 local terms energy: -208.230518 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -27.103 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -602.972644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972644 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.974 local terms energy: -190.818276 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -37.778 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -581.257714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057714 (E_RNA) where: Base-Base interactions energy: -297.676 where: short stacking energy: -153.984 Base-Backbone interact. energy: 0.542 local terms energy: -195.923740 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -32.001 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1044.746640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.746640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.746640 (E_RNA) where: Base-Base interactions energy: -627.811 where: short stacking energy: -274.049 Base-Backbone interact. energy: -1.873 local terms energy: -280.062512 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -76.713 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: 97 Temperature: 0.950000 Total energy: -1048.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.328688 (E_RNA) where: Base-Base interactions energy: -639.559 where: short stacking energy: -261.380 Base-Backbone interact. energy: -0.789 local terms energy: -270.980519 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -136.800 (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: 97 Temperature: 1.000000 Total energy: -1023.579537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.579537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.379537 (E_RNA) where: Base-Base interactions energy: -609.965 where: short stacking energy: -270.830 Base-Backbone interact. energy: -1.496 local terms energy: -278.918745 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -73.342 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -965.973771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.973771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.173771 (E_RNA) where: Base-Base interactions energy: -551.737 where: short stacking energy: -255.949 Base-Backbone interact. energy: -0.085 local terms energy: -277.351786 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: -136.800 (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: 97 Temperature: 1.100000 Total energy: -908.155994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.155994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.755994 (E_RNA) where: Base-Base interactions energy: -518.619 where: short stacking energy: -243.075 Base-Backbone interact. energy: -0.789 local terms energy: -266.347526 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -64.085 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -863.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.518410 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -215.944 Base-Backbone interact. energy: -2.288 local terms energy: -243.385724 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -61.263 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: 97 Temperature: 1.200000 Total energy: -796.603128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.603128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403128 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -207.707 Base-Backbone interact. energy: -0.463 local terms energy: -239.920098 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -53.136 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -677.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155013 (E_RNA) where: Base-Base interactions energy: -368.140 where: short stacking energy: -179.268 Base-Backbone interact. energy: 0.692 local terms energy: -216.707149 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.337 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -635.636825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.636825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836825 (E_RNA) where: Base-Base interactions energy: -339.877 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.716 local terms energy: -176.243768 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -28.336 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -559.113641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313641 (E_RNA) where: Base-Base interactions energy: -296.842 where: short stacking energy: -138.961 Base-Backbone interact. energy: 4.953 local terms energy: -184.423935 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -27.432 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1086.520399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.520399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.520399 (E_RNA) where: Base-Base interactions energy: -657.234 where: short stacking energy: -275.779 Base-Backbone interact. energy: -2.524 local terms energy: -291.762673 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -78.142 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: 98 Temperature: 0.950000 Total energy: -1036.886519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.886519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.086519 (E_RNA) where: Base-Base interactions energy: -610.352 where: short stacking energy: -256.593 Base-Backbone interact. energy: -1.862 local terms energy: -287.871935 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: -136.800 (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: 98 Temperature: 1.000000 Total energy: -1009.860491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.860491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.060491 (E_RNA) where: Base-Base interactions energy: -588.032 where: short stacking energy: -268.829 Base-Backbone interact. energy: -0.033 local terms energy: -284.995919 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -75.122 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -965.367326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.367326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.367326 (E_RNA) where: Base-Base interactions energy: -545.915 where: short stacking energy: -240.149 Base-Backbone interact. energy: -0.134 local terms energy: -284.318254 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -71.926 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -928.845509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.845509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.045509 (E_RNA) where: Base-Base interactions energy: -528.173 where: short stacking energy: -247.699 Base-Backbone interact. energy: -0.327 local terms energy: -263.545472 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: -136.800 (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: 98 Temperature: 1.150000 Total energy: -878.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.900180 (E_RNA) where: Base-Base interactions energy: -499.163 where: short stacking energy: -226.204 Base-Backbone interact. energy: -1.066 local terms energy: -241.671011 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: -136.800 (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: 98 Temperature: 1.200000 Total energy: -822.795572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.795572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.995572 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -209.224 Base-Backbone interact. energy: 0.085 local terms energy: -242.580787 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -57.182 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -644.609277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809277 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.863 local terms energy: -216.108907 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -34.973 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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -635.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334551 (E_RNA) where: Base-Base interactions energy: -327.400 where: short stacking energy: -121.171 Base-Backbone interact. energy: -3.444 local terms energy: -184.490638 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -21.984 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -601.026791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426791 (E_RNA) where: Base-Base interactions energy: -320.459 where: short stacking energy: -138.075 Base-Backbone interact. energy: 1.336 local terms energy: -188.303068 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -29.417 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1103.634396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.634396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.634396 (E_RNA) where: Base-Base interactions energy: -688.707 where: short stacking energy: -275.566 Base-Backbone interact. energy: -1.262 local terms energy: -278.665539 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -72.933 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: 99 Temperature: 0.950000 Total energy: -1037.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.249404 (E_RNA) where: Base-Base interactions energy: -619.815 where: short stacking energy: -262.791 Base-Backbone interact. energy: -1.416 local terms energy: -281.018498 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -80.803 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: 99 Temperature: 1.000000 Total energy: -1005.260750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.260750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.460750 (E_RNA) where: Base-Base interactions energy: -581.982 where: short stacking energy: -255.464 Base-Backbone interact. energy: -1.801 local terms energy: -284.677511 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.050000 Total energy: -976.984065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.984065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.984065 (E_RNA) where: Base-Base interactions energy: -562.296 where: short stacking energy: -264.270 Base-Backbone interact. energy: -0.876 local terms energy: -278.811606 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -76.975 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -906.035413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.235413 (E_RNA) where: Base-Base interactions energy: -546.946 where: short stacking energy: -214.620 Base-Backbone interact. energy: -0.854 local terms energy: -221.434898 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.150000 Total energy: -861.630553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.630553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.230553 (E_RNA) where: Base-Base interactions energy: -492.346 where: short stacking energy: -220.699 Base-Backbone interact. energy: -0.071 local terms energy: -237.813419 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -60.256 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: 99 Temperature: 1.200000 Total energy: -792.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.583595 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -203.289 Base-Backbone interact. energy: 1.519 local terms energy: -228.515400 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -50.612 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -705.965515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.965515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165515 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -153.671 Base-Backbone interact. energy: -1.985 local terms energy: -215.868534 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -27.541 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -637.605541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.605541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405541 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -159.263 Base-Backbone interact. energy: 2.586 local terms energy: -203.925081 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -36.167 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -598.696871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096871 (E_RNA) where: Base-Base interactions energy: -300.369 where: short stacking energy: -138.011 Base-Backbone interact. energy: 1.196 local terms energy: -196.924017 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -19.039 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1090.588838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.588838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.588838 (E_RNA) where: Base-Base interactions energy: -668.684 where: short stacking energy: -278.730 Base-Backbone interact. energy: 0.010 local terms energy: -286.914619 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -72.373 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1043.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.688848 (E_RNA) where: Base-Base interactions energy: -607.509 where: short stacking energy: -258.616 Base-Backbone interact. energy: -2.232 local terms energy: -300.948328 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -74.901 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1001.232949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.232949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.232949 (E_RNA) where: Base-Base interactions energy: -585.084 where: short stacking energy: -259.159 Base-Backbone interact. energy: 1.671 local terms energy: -282.819387 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -73.341 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -988.313812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.313812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.313812 (E_RNA) where: Base-Base interactions energy: -585.958 where: short stacking energy: -250.305 Base-Backbone interact. energy: -1.091 local terms energy: -266.264527 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -79.421 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -931.087205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.087205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.287205 (E_RNA) where: Base-Base interactions energy: -546.562 where: short stacking energy: -229.255 Base-Backbone interact. energy: 0.891 local terms energy: -257.616237 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -68.725 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -867.106915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.106915 (E_RNA) where: Base-Base interactions energy: -492.241 where: short stacking energy: -238.497 Base-Backbone interact. energy: -1.742 local terms energy: -238.123940 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -65.758 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: 100 Temperature: 1.200000 Total energy: -768.156908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.156908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.156908 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -186.792 Base-Backbone interact. energy: 1.536 local terms energy: -220.315087 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -37.170 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: 100 Temperature: 1.250000 Total energy: -714.730345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.730345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730345 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.991 local terms energy: -209.552291 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -38.662 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -640.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368946 (E_RNA) where: Base-Base interactions energy: -352.481 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.987 local terms energy: -185.901064 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -32.569 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -650.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172910 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -159.236 Base-Backbone interact. energy: 0.430 local terms energy: -210.968433 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -33.601 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1067.358835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.358835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.958835 (E_RNA) where: Base-Base interactions energy: -645.769 where: short stacking energy: -267.143 Base-Backbone interact. energy: -1.419 local terms energy: -288.770754 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -79.152 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: 101 Temperature: 0.950000 Total energy: -1048.878761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.878761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.478761 (E_RNA) where: Base-Base interactions energy: -617.061 where: short stacking energy: -264.174 Base-Backbone interact. energy: -2.516 local terms energy: -297.901501 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -76.944 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1029.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.264791 (E_RNA) where: Base-Base interactions energy: -621.750 where: short stacking energy: -292.748 Base-Backbone interact. energy: -1.546 local terms energy: -274.968644 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -86.651 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1003.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.538490 (E_RNA) where: Base-Base interactions energy: -590.928 where: short stacking energy: -256.902 Base-Backbone interact. energy: -1.507 local terms energy: -276.103536 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -77.760 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -935.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.850511 (E_RNA) where: Base-Base interactions energy: -550.136 where: short stacking energy: -243.417 Base-Backbone interact. energy: -0.595 local terms energy: -251.119730 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -75.027 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: 101 Temperature: 1.150000 Total energy: -887.772213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.772213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.772213 (E_RNA) where: Base-Base interactions energy: -491.936 where: short stacking energy: -226.285 Base-Backbone interact. energy: 3.116 local terms energy: -263.951988 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -72.250 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -780.692729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.692729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.492729 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -203.719 Base-Backbone interact. energy: -0.268 local terms energy: -218.462263 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -49.286 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -697.202644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.202644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202644 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -175.238 Base-Backbone interact. energy: 0.225 local terms energy: -217.256881 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -39.587 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -636.648462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.648462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.848462 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -158.122 Base-Backbone interact. energy: -3.252 local terms energy: -196.338963 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -42.346 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -641.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697869 (E_RNA) where: Base-Base interactions energy: -316.300 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.521 local terms energy: -207.877300 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -22.210 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1075.274523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.274523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.074523 (E_RNA) where: Base-Base interactions energy: -665.413 where: short stacking energy: -283.800 Base-Backbone interact. energy: 3.895 local terms energy: -280.556440 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -76.293 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1030.840632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.840632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.440632 (E_RNA) where: Base-Base interactions energy: -615.463 where: short stacking energy: -268.053 Base-Backbone interact. energy: -3.156 local terms energy: -280.821698 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -75.915 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1006.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.453823 (E_RNA) where: Base-Base interactions energy: -592.799 where: short stacking energy: -265.449 Base-Backbone interact. energy: -0.842 local terms energy: -277.812689 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -78.797 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -992.507104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.507104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.107104 (E_RNA) where: Base-Base interactions energy: -585.758 where: short stacking energy: -244.632 Base-Backbone interact. energy: 0.011 local terms energy: -275.359976 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -69.417 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -931.930489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.930489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.730489 (E_RNA) where: Base-Base interactions energy: -555.960 where: short stacking energy: -248.692 Base-Backbone interact. energy: -2.262 local terms energy: -240.508727 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -60.017 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: 102 Temperature: 1.150000 Total energy: -884.770142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.770142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.970142 (E_RNA) where: Base-Base interactions energy: -494.263 where: short stacking energy: -221.282 Base-Backbone interact. energy: -0.801 local terms energy: -252.906325 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: -136.800 (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: -790.024401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.024401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.224401 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -191.160 Base-Backbone interact. energy: -0.141 local terms energy: -224.447288 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -136.800 (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: 102 Temperature: 1.250000 Total energy: -697.177513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.177513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977513 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -181.465 Base-Backbone interact. energy: 1.296 local terms energy: -203.020423 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -42.634 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -674.091226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.091226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491226 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -162.077 Base-Backbone interact. energy: 2.059 local terms energy: -212.359200 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -41.614 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -615.622515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.622515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622515 (E_RNA) where: Base-Base interactions energy: -328.090 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.478 local terms energy: -170.055100 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -26.611 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: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1084.222752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.222752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.222752 (E_RNA) where: Base-Base interactions energy: -651.846 where: short stacking energy: -284.888 Base-Backbone interact. energy: 0.470 local terms energy: -297.846466 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -78.233 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: 103 Temperature: 0.950000 Total energy: -1031.476688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.476688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.676688 (E_RNA) where: Base-Base interactions energy: -614.383 where: short stacking energy: -255.845 Base-Backbone interact. energy: -2.191 local terms energy: -278.102854 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -72.595 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1015.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.118969 (E_RNA) where: Base-Base interactions energy: -596.058 where: short stacking energy: -279.611 Base-Backbone interact. energy: -0.584 local terms energy: -282.477867 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -82.343 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -972.695665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.695665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.495666 (E_RNA) where: Base-Base interactions energy: -570.106 where: short stacking energy: -229.895 Base-Backbone interact. energy: -1.618 local terms energy: -267.771896 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -62.053 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: 103 Temperature: 1.100000 Total energy: -914.615179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.615179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.815179 (E_RNA) where: Base-Base interactions energy: -525.161 where: short stacking energy: -235.791 Base-Backbone interact. energy: 0.960 local terms energy: -253.614500 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: -136.800 (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: 103 Temperature: 1.150000 Total energy: -860.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.353654 (E_RNA) where: Base-Base interactions energy: -486.355 where: short stacking energy: -214.559 Base-Backbone interact. energy: -1.126 local terms energy: -237.872092 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -54.759 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: 103 Temperature: 1.200000 Total energy: -778.325535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.325535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.525535 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -184.921 Base-Backbone interact. energy: 2.774 local terms energy: -205.762213 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: -136.800 (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: 103 Temperature: 1.250000 Total energy: -695.663856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.663856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863856 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.482 local terms energy: -186.667997 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -29.485 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -630.975418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.975418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.775418 (E_RNA) where: Base-Base interactions energy: -348.308 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.494 local terms energy: -175.972480 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -30.051 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -621.139285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.139285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339285 (E_RNA) where: Base-Base interactions energy: -326.126 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.723 local terms energy: -184.490450 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -22.406 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1075.646864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.646864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.646864 (E_RNA) where: Base-Base interactions energy: -656.902 where: short stacking energy: -280.278 Base-Backbone interact. energy: 0.224 local terms energy: -283.969405 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -73.507 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: 104 Temperature: 0.950000 Total energy: -1036.954599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.954599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.954599 (E_RNA) where: Base-Base interactions energy: -616.570 where: short stacking energy: -250.118 Base-Backbone interact. energy: -3.178 local terms energy: -282.206523 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -67.270 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1033.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.601077 (E_RNA) where: Base-Base interactions energy: -594.024 where: short stacking energy: -278.121 Base-Backbone interact. energy: -0.868 local terms energy: -303.708361 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -86.780 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1004.730208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.730208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.530208 (E_RNA) where: Base-Base interactions energy: -607.881 where: short stacking energy: -265.165 Base-Backbone interact. energy: 4.506 local terms energy: -268.154713 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -69.371 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: 104 Temperature: 1.100000 Total energy: -917.693538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.693538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.893538 (E_RNA) where: Base-Base interactions energy: -534.590 where: short stacking energy: -217.429 Base-Backbone interact. energy: -0.186 local terms energy: -246.117233 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: -136.800 (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: 104 Temperature: 1.150000 Total energy: -862.932891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.532891 (E_RNA) where: Base-Base interactions energy: -471.087 where: short stacking energy: -205.689 Base-Backbone interact. energy: -0.977 local terms energy: -259.469083 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -55.669 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: 104 Temperature: 1.200000 Total energy: -773.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.478495 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.897 local terms energy: -218.930250 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -42.396 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: 104 Temperature: 1.250000 Total energy: -716.249016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.249016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049016 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -192.242 Base-Backbone interact. energy: -0.836 local terms energy: -196.391375 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -42.265 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -620.202166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.202166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.402166 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -159.056 Base-Backbone interact. energy: -1.120 local terms energy: -202.153522 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -34.521 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -648.847061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.847061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647061 (E_RNA) where: Base-Base interactions energy: -346.717 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.298 local terms energy: -186.632355 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -24.077 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1091.970927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.970927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.970927 (E_RNA) where: Base-Base interactions energy: -681.886 where: short stacking energy: -279.004 Base-Backbone interact. energy: -0.788 local terms energy: -274.297646 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -72.863 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: 105 Temperature: 0.950000 Total energy: -1039.574552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.574552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.774552 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -259.184 Base-Backbone interact. energy: -3.267 local terms energy: -273.305094 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: -136.800 (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: 105 Temperature: 1.000000 Total energy: -1011.782346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.782346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.382346 (E_RNA) where: Base-Base interactions energy: -600.227 where: short stacking energy: -275.148 Base-Backbone interact. energy: -0.856 local terms energy: -279.299244 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -77.202 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -992.551633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.551633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.751633 (E_RNA) where: Base-Base interactions energy: -582.013 where: short stacking energy: -241.646 Base-Backbone interact. energy: -0.514 local terms energy: -273.224571 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -71.417 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -909.522986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.522986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.522986 (E_RNA) where: Base-Base interactions energy: -532.087 where: short stacking energy: -209.997 Base-Backbone interact. energy: -2.439 local terms energy: -239.996661 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -51.785 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: 105 Temperature: 1.150000 Total energy: -874.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.747155 (E_RNA) where: Base-Base interactions energy: -488.457 where: short stacking energy: -216.080 Base-Backbone interact. energy: 2.049 local terms energy: -251.339009 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: -136.800 (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: 105 Temperature: 1.200000 Total energy: -756.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.158846 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -174.676 Base-Backbone interact. energy: -1.812 local terms energy: -212.626871 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -37.539 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -735.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.169172 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.343 local terms energy: -219.839741 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -42.170 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -602.087194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887194 (E_RNA) where: Base-Base interactions energy: -318.232 where: short stacking energy: -137.747 Base-Backbone interact. energy: -1.171 local terms energy: -176.483834 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -16.963 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -682.628376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.628376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628376 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.150 local terms energy: -203.171077 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.824 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1084.573606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.573606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.773606 (E_RNA) where: Base-Base interactions energy: -682.222 where: short stacking energy: -285.973 Base-Backbone interact. energy: -0.410 local terms energy: -265.142049 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: -136.800 (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: 106 Temperature: 0.950000 Total energy: -1039.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.515755 (E_RNA) where: Base-Base interactions energy: -615.614 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.029 local terms energy: -286.872200 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -79.098 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1031.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.929271 (E_RNA) where: Base-Base interactions energy: -609.725 where: short stacking energy: -273.427 Base-Backbone interact. energy: -0.754 local terms energy: -291.450528 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -78.191 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -993.535587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.535587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.735587 (E_RNA) where: Base-Base interactions energy: -589.429 where: short stacking energy: -266.156 Base-Backbone interact. energy: -0.462 local terms energy: -266.844716 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: -136.800 (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: 106 Temperature: 1.100000 Total energy: -905.150016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.150016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.750016 (E_RNA) where: Base-Base interactions energy: -522.496 where: short stacking energy: -227.760 Base-Backbone interact. energy: -1.494 local terms energy: -249.759425 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -59.867 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -879.282546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.282546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.082546 (E_RNA) where: Base-Base interactions energy: -499.685 where: short stacking energy: -207.966 Base-Backbone interact. energy: 2.064 local terms energy: -248.461590 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -65.565 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: 106 Temperature: 1.200000 Total energy: -800.191529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.191529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.191529 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.239 local terms energy: -237.513906 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -53.138 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: 106 Temperature: 1.250000 Total energy: -712.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055635 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -165.590 Base-Backbone interact. energy: -1.075 local terms energy: -215.543013 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -36.133 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -689.280719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.280719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080719 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -165.502 Base-Backbone interact. energy: -1.904 local terms energy: -190.441342 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -29.175 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -575.376355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576355 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -126.937 Base-Backbone interact. energy: 0.614 local terms energy: -207.820804 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -23.786 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1084.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.315978 (E_RNA) where: Base-Base interactions energy: -663.887 where: short stacking energy: -279.083 Base-Backbone interact. energy: -2.021 local terms energy: -283.407116 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -76.837 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: 107 Temperature: 0.950000 Total energy: -1055.462399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.462399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.462399 (E_RNA) where: Base-Base interactions energy: -628.192 where: short stacking energy: -256.083 Base-Backbone interact. energy: -1.430 local terms energy: -290.840468 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -74.685 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: 107 Temperature: 1.000000 Total energy: -1025.596388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.596388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.396388 (E_RNA) where: Base-Base interactions energy: -622.470 where: short stacking energy: -267.529 Base-Backbone interact. energy: -1.321 local terms energy: -268.605595 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -76.556 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -996.384849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.384849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.384849 (E_RNA) where: Base-Base interactions energy: -592.611 where: short stacking energy: -260.669 Base-Backbone interact. energy: -0.619 local terms energy: -268.154263 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -80.061 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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -925.720423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.720423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.520423 (E_RNA) where: Base-Base interactions energy: -543.600 where: short stacking energy: -222.608 Base-Backbone interact. energy: -0.962 local terms energy: -247.958926 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -66.121 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: 107 Temperature: 1.150000 Total energy: -900.346971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.346971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.346971 (E_RNA) where: Base-Base interactions energy: -517.186 where: short stacking energy: -232.777 Base-Backbone interact. energy: 0.483 local terms energy: -248.643774 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -58.509 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: 107 Temperature: 1.200000 Total energy: -794.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.686588 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -180.798 Base-Backbone interact. energy: 1.348 local terms energy: -242.019093 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -51.784 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -730.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509479 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -178.309 Base-Backbone interact. energy: -0.199 local terms energy: -211.169443 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -51.301 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -676.608114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.608114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008114 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.103 local terms energy: -202.929280 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -31.957 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -630.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032631 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.398 local terms energy: -198.529728 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -31.634 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1062.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.215067 (E_RNA) where: Base-Base interactions energy: -629.383 where: short stacking energy: -261.628 Base-Backbone interact. energy: -2.325 local terms energy: -295.507094 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -77.362 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: 108 Temperature: 0.950000 Total energy: -1061.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.106605 (E_RNA) where: Base-Base interactions energy: -649.767 where: short stacking energy: -256.618 Base-Backbone interact. energy: -0.738 local terms energy: -277.601626 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -67.057 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1020.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.364660 (E_RNA) where: Base-Base interactions energy: -603.341 where: short stacking energy: -262.966 Base-Backbone interact. energy: -0.154 local terms energy: -279.868741 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -136.800 (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: 108 Temperature: 1.050000 Total energy: -988.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.502977 (E_RNA) where: Base-Base interactions energy: -580.652 where: short stacking energy: -270.493 Base-Backbone interact. energy: 0.276 local terms energy: -271.127130 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: -136.800 (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: 108 Temperature: 1.100000 Total energy: -908.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.018005 (E_RNA) where: Base-Base interactions energy: -523.481 where: short stacking energy: -212.084 Base-Backbone interact. energy: -0.894 local terms energy: -247.643122 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -57.407 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -867.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.083518 (E_RNA) where: Base-Base interactions energy: -486.162 where: short stacking energy: -215.530 Base-Backbone interact. energy: 3.261 local terms energy: -258.182600 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -58.279 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -778.516926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.516926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.516926 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -193.772 Base-Backbone interact. energy: -0.671 local terms energy: -206.889142 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -44.214 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -760.072167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.072167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.072167 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -190.500 Base-Backbone interact. energy: -0.313 local terms energy: -217.697823 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -53.625 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -645.420484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.420484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820484 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.115 local terms energy: -190.102520 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -39.055 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -726.402208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002208 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -177.989 Base-Backbone interact. energy: 0.085 local terms energy: -194.418153 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -39.119 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1067.226841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.226841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.426841 (E_RNA) where: Base-Base interactions energy: -639.464 where: short stacking energy: -259.443 Base-Backbone interact. energy: -1.970 local terms energy: -288.992416 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: -136.800 (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: 109 Temperature: 0.950000 Total energy: -1070.294735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.294735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.294735 (E_RNA) where: Base-Base interactions energy: -664.402 where: short stacking energy: -263.018 Base-Backbone interact. energy: -2.526 local terms energy: -268.367071 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -70.486 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: 109 Temperature: 1.000000 Total energy: -1017.192297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.192297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.792297 (E_RNA) where: Base-Base interactions energy: -618.984 where: short stacking energy: -264.584 Base-Backbone interact. energy: 0.626 local terms energy: -267.434095 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -75.384 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: 109 Temperature: 1.050000 Total energy: -928.500928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.500928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.500928 (E_RNA) where: Base-Base interactions energy: -541.612 where: short stacking energy: -226.000 Base-Backbone interact. energy: 0.137 local terms energy: -252.026508 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -60.978 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -963.821414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.421414 (E_RNA) where: Base-Base interactions energy: -561.541 where: short stacking energy: -256.897 Base-Backbone interact. energy: -0.153 local terms energy: -270.727357 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -72.535 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -905.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.151805 (E_RNA) where: Base-Base interactions energy: -511.385 where: short stacking energy: -220.327 Base-Backbone interact. energy: -0.078 local terms energy: -258.688864 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -59.877 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -796.010984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.010984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.010984 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -192.729 Base-Backbone interact. energy: -1.006 local terms energy: -233.560501 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -49.673 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -758.346305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.346305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.346305 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -172.705 Base-Backbone interact. energy: 0.041 local terms energy: -221.447604 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -37.542 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -611.003299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803299 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.751 local terms energy: -168.748989 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -27.289 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -747.614882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.614882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214882 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -178.518 Base-Backbone interact. energy: 0.408 local terms energy: -211.055335 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -49.319 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1086.950789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.950789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.150789 (E_RNA) where: Base-Base interactions energy: -658.150 where: short stacking energy: -279.553 Base-Backbone interact. energy: 0.427 local terms energy: -292.427895 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 0.950000 Total energy: -1066.391164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.391164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.591164 (E_RNA) where: Base-Base interactions energy: -632.942 where: short stacking energy: -256.747 Base-Backbone interact. energy: -2.805 local terms energy: -293.844476 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -77.593 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1008.472235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.472235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.872235 (E_RNA) where: Base-Base interactions energy: -614.549 where: short stacking energy: -272.975 Base-Backbone interact. energy: 0.456 local terms energy: -264.778615 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -75.143 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -927.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.644983 (E_RNA) where: Base-Base interactions energy: -540.933 where: short stacking energy: -234.795 Base-Backbone interact. energy: 0.759 local terms energy: -252.470860 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -62.909 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -960.504907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.504907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.704907 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -257.583 Base-Backbone interact. energy: -0.966 local terms energy: -264.676665 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 1.150000 Total energy: -866.251343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.251343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051343 (E_RNA) where: Base-Base interactions energy: -496.250 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.190 local terms energy: -236.611173 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -57.271 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: 110 Temperature: 1.200000 Total energy: -802.668834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.668834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.668834 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -186.761 Base-Backbone interact. energy: 0.634 local terms energy: -244.837749 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -42.671 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -777.894072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.894072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.694072 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -201.373 Base-Backbone interact. energy: -0.477 local terms energy: -210.943374 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -55.716 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -708.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617561 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.796 local terms energy: -188.431942 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -29.901 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -576.142698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.542698 (E_RNA) where: Base-Base interactions energy: -295.500 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.037 local terms energy: -187.005106 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -20.696 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1100.122799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.122799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.322799 (E_RNA) where: Base-Base interactions energy: -667.359 where: short stacking energy: -274.847 Base-Backbone interact. energy: -0.485 local terms energy: -295.478649 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 0.950000 Total energy: -1068.139159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.339159 (E_RNA) where: Base-Base interactions energy: -637.590 where: short stacking energy: -276.527 Base-Backbone interact. energy: -3.672 local terms energy: -290.077349 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 1.000000 Total energy: -997.097089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.097089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.297089 (E_RNA) where: Base-Base interactions energy: -596.278 where: short stacking energy: -253.376 Base-Backbone interact. energy: -1.562 local terms energy: -262.456376 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 1.050000 Total energy: -967.321571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.321571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.321571 (E_RNA) where: Base-Base interactions energy: -552.323 where: short stacking energy: -245.297 Base-Backbone interact. energy: -0.954 local terms energy: -279.045393 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -75.246 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -910.823746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.823746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.623746 (E_RNA) where: Base-Base interactions energy: -533.811 where: short stacking energy: -226.461 Base-Backbone interact. energy: -0.267 local terms energy: -243.545941 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -57.178 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: 111 Temperature: 1.150000 Total energy: -886.648417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.648417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.448417 (E_RNA) where: Base-Base interactions energy: -505.572 where: short stacking energy: -235.889 Base-Backbone interact. energy: -0.584 local terms energy: -247.292656 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -65.203 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -788.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.094428 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -194.689 Base-Backbone interact. energy: -1.653 local terms energy: -209.856500 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -43.089 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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -781.190052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.190052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.990052 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -179.049 Base-Backbone interact. energy: 0.760 local terms energy: -228.625070 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -46.182 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -735.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662235 (E_RNA) where: Base-Base interactions energy: -390.393 where: short stacking energy: -182.865 Base-Backbone interact. energy: 3.888 local terms energy: -216.157282 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.773 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -591.765987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165987 (E_RNA) where: Base-Base interactions energy: -296.274 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.358 local terms energy: -201.534208 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -36.304 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1081.102582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.102582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.102582 (E_RNA) where: Base-Base interactions energy: -655.232 where: short stacking energy: -272.915 Base-Backbone interact. energy: -1.765 local terms energy: -289.105576 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -70.683 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: 112 Temperature: 0.950000 Total energy: -1066.092943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.092943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.292943 (E_RNA) where: Base-Base interactions energy: -641.902 where: short stacking energy: -260.974 Base-Backbone interact. energy: -3.781 local terms energy: -283.610243 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.000000 Total energy: -1004.130735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.130735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.330735 (E_RNA) where: Base-Base interactions energy: -603.974 where: short stacking energy: -257.955 Base-Backbone interact. energy: -2.565 local terms energy: -260.791483 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.050000 Total energy: -960.231893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.231893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.231893 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -245.948 Base-Backbone interact. energy: -0.540 local terms energy: -285.211382 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -76.262 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -918.129003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.129003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.329003 (E_RNA) where: Base-Base interactions energy: -533.718 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.921 local terms energy: -246.689695 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.150000 Total energy: -896.071847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.071847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.871847 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -228.074 Base-Backbone interact. energy: -0.418 local terms energy: -265.666439 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -67.561 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -792.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.746140 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -191.084 Base-Backbone interact. energy: -0.809 local terms energy: -213.644007 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -43.662 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -774.315803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.315803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.915803 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.280 local terms energy: -215.712562 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -43.462 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: 112 Temperature: 1.300000 Total energy: -742.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.633216 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -171.274 Base-Backbone interact. energy: 1.039 local terms energy: -190.595201 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -35.421 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -550.030199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.230199 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -114.567 Base-Backbone interact. energy: -1.311 local terms energy: -187.887298 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -20.779 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1085.756207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.756207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.956207 (E_RNA) where: Base-Base interactions energy: -663.454 where: short stacking energy: -269.284 Base-Backbone interact. energy: -1.584 local terms energy: -283.918171 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 0.950000 Total energy: -1049.753227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.753227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.953227 (E_RNA) where: Base-Base interactions energy: -638.927 where: short stacking energy: -257.521 Base-Backbone interact. energy: -1.310 local terms energy: -272.715998 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -69.170 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1003.530765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.530765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.730765 (E_RNA) where: Base-Base interactions energy: -588.752 where: short stacking energy: -247.334 Base-Backbone interact. energy: 0.027 local terms energy: -278.005825 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 1.050000 Total energy: -956.069372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.069372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.269372 (E_RNA) where: Base-Base interactions energy: -558.040 where: short stacking energy: -255.848 Base-Backbone interact. energy: 0.670 local terms energy: -261.899371 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 1.100000 Total energy: -913.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.662729 (E_RNA) where: Base-Base interactions energy: -527.322 where: short stacking energy: -224.409 Base-Backbone interact. energy: 3.621 local terms energy: -252.961366 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 1.150000 Total energy: -910.113945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.113945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.113945 (E_RNA) where: Base-Base interactions energy: -519.025 where: short stacking energy: -232.055 Base-Backbone interact. energy: -1.115 local terms energy: -254.974637 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -65.774 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -798.584966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.584966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.584966 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -209.184 Base-Backbone interact. energy: 1.038 local terms energy: -223.679470 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -58.727 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -782.416228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.416228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.416228 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -180.631 Base-Backbone interact. energy: -0.729 local terms energy: -232.591461 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -42.355 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -704.845745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.845745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245745 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -169.788 Base-Backbone interact. energy: -1.687 local terms energy: -197.605350 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -38.653 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -578.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795547 (E_RNA) where: Base-Base interactions energy: -302.063 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.224 local terms energy: -180.508488 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -24.056 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1085.722779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.722779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.722779 (E_RNA) where: Base-Base interactions energy: -665.661 where: short stacking energy: -281.384 Base-Backbone interact. energy: -1.224 local terms energy: -283.837807 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -75.529 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: 114 Temperature: 0.950000 Total energy: -1050.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.028489 (E_RNA) where: Base-Base interactions energy: -649.184 where: short stacking energy: -260.951 Base-Backbone interact. energy: -0.084 local terms energy: -267.760662 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -65.233 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -982.785516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.785516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.985516 (E_RNA) where: Base-Base interactions energy: -583.211 where: short stacking energy: -246.315 Base-Backbone interact. energy: -0.724 local terms energy: -262.049792 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -69.459 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -965.570544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.570544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.770544 (E_RNA) where: Base-Base interactions energy: -574.738 where: short stacking energy: -257.928 Base-Backbone interact. energy: -0.452 local terms energy: -253.581169 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -71.823 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -872.313968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.313968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.313968 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -196.826 Base-Backbone interact. energy: -1.004 local terms energy: -229.861918 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -47.361 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: 114 Temperature: 1.150000 Total energy: -899.015923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.015923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.015923 (E_RNA) where: Base-Base interactions energy: -511.454 where: short stacking energy: -239.014 Base-Backbone interact. energy: 0.685 local terms energy: -253.247012 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -71.621 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -831.069257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.069257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.069257 (E_RNA) where: Base-Base interactions energy: -455.239 where: short stacking energy: -222.847 Base-Backbone interact. energy: -0.394 local terms energy: -240.436903 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -60.271 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -782.727179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.727179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.727179 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -187.801 Base-Backbone interact. energy: -1.080 local terms energy: -211.988730 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -37.351 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -746.720595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.720595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.120595 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -187.751 Base-Backbone interact. energy: -0.418 local terms energy: -215.384007 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.292 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -537.229167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.229167 (E_RNA) where: Base-Base interactions energy: -285.943 where: short stacking energy: -130.499 Base-Backbone interact. energy: 1.351 local terms energy: -162.637217 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -15.955 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1094.365429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.365429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.365429 (E_RNA) where: Base-Base interactions energy: -660.917 where: short stacking energy: -269.121 Base-Backbone interact. energy: -0.741 local terms energy: -297.707703 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -77.651 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1023.007307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.007307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.807307 (E_RNA) where: Base-Base interactions energy: -611.607 where: short stacking energy: -262.376 Base-Backbone interact. energy: -2.181 local terms energy: -276.019637 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -80.255 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -986.761994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.961994 (E_RNA) where: Base-Base interactions energy: -586.472 where: short stacking energy: -252.119 Base-Backbone interact. energy: -1.228 local terms energy: -262.261986 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: -136.800 (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: 115 Temperature: 1.050000 Total energy: -964.842708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.842708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.042708 (E_RNA) where: Base-Base interactions energy: -563.512 where: short stacking energy: -251.084 Base-Backbone interact. energy: -0.526 local terms energy: -264.004450 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -68.542 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: 115 Temperature: 1.100000 Total energy: -881.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.499571 (E_RNA) where: Base-Base interactions energy: -496.834 where: short stacking energy: -210.305 Base-Backbone interact. energy: 1.002 local terms energy: -250.668234 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -47.522 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: 115 Temperature: 1.150000 Total energy: -916.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.102148 (E_RNA) where: Base-Base interactions energy: -529.316 where: short stacking energy: -230.686 Base-Backbone interact. energy: 2.541 local terms energy: -253.326470 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -66.719 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -814.473481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.473481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.673481 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -205.749 Base-Backbone interact. energy: -1.282 local terms energy: -236.851841 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -58.533 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -770.329947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.329947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.929947 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -176.759 Base-Backbone interact. energy: -1.605 local terms energy: -234.597632 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -55.658 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -803.479997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.479997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.479997 (E_RNA) where: Base-Base interactions energy: -456.399 where: short stacking energy: -185.194 Base-Backbone interact. energy: -2.389 local terms energy: -209.691530 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -42.476 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -547.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.584980 (E_RNA) where: Base-Base interactions energy: -274.120 where: short stacking energy: -127.742 Base-Backbone interact. energy: 0.069 local terms energy: -170.533859 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -26.815 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1089.996450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.996450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.196450 (E_RNA) where: Base-Base interactions energy: -667.252 where: short stacking energy: -280.214 Base-Backbone interact. energy: -0.445 local terms energy: -285.499228 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: -136.800 (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: 116 Temperature: 0.950000 Total energy: -1060.146281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.146281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.346281 (E_RNA) where: Base-Base interactions energy: -625.342 where: short stacking energy: -264.671 Base-Backbone interact. energy: -0.563 local terms energy: -297.441579 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: -136.800 (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: 116 Temperature: 1.000000 Total energy: -1011.151725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.151725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.351725 (E_RNA) where: Base-Base interactions energy: -590.700 where: short stacking energy: -270.121 Base-Backbone interact. energy: -1.359 local terms energy: -282.292120 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -81.722 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -967.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.328860 (E_RNA) where: Base-Base interactions energy: -577.263 where: short stacking energy: -251.335 Base-Backbone interact. energy: -2.654 local terms energy: -250.412390 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -77.767 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -885.515938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.515938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.315938 (E_RNA) where: Base-Base interactions energy: -507.437 where: short stacking energy: -219.047 Base-Backbone interact. energy: 2.811 local terms energy: -247.690072 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -58.160 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: 116 Temperature: 1.150000 Total energy: -884.827340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.827340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.427340 (E_RNA) where: Base-Base interactions energy: -512.312 where: short stacking energy: -234.054 Base-Backbone interact. energy: 5.471 local terms energy: -246.585902 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -69.022 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -823.561522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.561522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.561522 (E_RNA) where: Base-Base interactions energy: -465.289 where: short stacking energy: -199.512 Base-Backbone interact. energy: 0.991 local terms energy: -224.264094 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -51.700 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -766.192400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.192400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.392400 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -187.348 Base-Backbone interact. energy: -1.156 local terms energy: -227.361073 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -41.328 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -748.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765551 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.945 local terms energy: -204.548958 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -43.905 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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -553.701047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.701047 (E_RNA) where: Base-Base interactions energy: -296.459 where: short stacking energy: -129.046 Base-Backbone interact. energy: 1.180 local terms energy: -168.421649 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -17.019 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1081.251259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.251259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.251259 (E_RNA) where: Base-Base interactions energy: -655.385 where: short stacking energy: -278.931 Base-Backbone interact. energy: 0.501 local terms energy: -291.367397 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -74.650 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: 117 Temperature: 0.950000 Total energy: -1027.290110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.290110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.490110 (E_RNA) where: Base-Base interactions energy: -597.001 where: short stacking energy: -269.637 Base-Backbone interact. energy: -1.636 local terms energy: -291.853332 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -81.643 Dist. restrs. and SS energy: -136.800 (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: 117 Temperature: 1.000000 Total energy: -1024.750938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.750938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.750938 (E_RNA) where: Base-Base interactions energy: -606.203 where: short stacking energy: -263.035 Base-Backbone interact. energy: 0.049 local terms energy: -283.597096 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -79.718 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: 117 Temperature: 1.050000 Total energy: -933.381131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.381131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.381131 (E_RNA) where: Base-Base interactions energy: -542.234 where: short stacking energy: -220.824 Base-Backbone interact. energy: -0.465 local terms energy: -255.682671 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -60.814 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -953.673491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.673491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.873491 (E_RNA) where: Base-Base interactions energy: -549.269 where: short stacking energy: -228.182 Base-Backbone interact. energy: -1.790 local terms energy: -265.813880 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: -136.800 (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: 117 Temperature: 1.150000 Total energy: -904.817049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.817049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.417049 (E_RNA) where: Base-Base interactions energy: -514.718 where: short stacking energy: -238.770 Base-Backbone interact. energy: 2.450 local terms energy: -261.148658 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -72.953 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -835.617758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.617758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.817758 (E_RNA) where: Base-Base interactions energy: -470.477 where: short stacking energy: -207.429 Base-Backbone interact. energy: -0.799 local terms energy: -227.541652 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: -136.800 (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: 117 Temperature: 1.250000 Total energy: -782.581197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.581197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.781197 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -191.464 Base-Backbone interact. energy: -0.728 local terms energy: -232.598279 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -136.800 (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: 117 Temperature: 1.300000 Total energy: -737.925694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.925694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525694 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -188.279 Base-Backbone interact. energy: -0.803 local terms energy: -196.868204 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -36.608 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -562.931830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731830 (E_RNA) where: Base-Base interactions energy: -297.188 where: short stacking energy: -124.658 Base-Backbone interact. energy: 0.144 local terms energy: -159.687352 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -22.921 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1088.676364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.676364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.876364 (E_RNA) where: Base-Base interactions energy: -662.808 where: short stacking energy: -293.059 Base-Backbone interact. energy: 1.209 local terms energy: -290.277088 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -38.926 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1028.413190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.413190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.413190 (E_RNA) where: Base-Base interactions energy: -604.103 where: short stacking energy: -260.294 Base-Backbone interact. energy: -0.373 local terms energy: -288.937344 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -76.887 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1019.587192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.587192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.587192 (E_RNA) where: Base-Base interactions energy: -617.656 where: short stacking energy: -257.546 Base-Backbone interact. energy: -1.827 local terms energy: -265.103768 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -69.054 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -929.869510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.069510 (E_RNA) where: Base-Base interactions energy: -544.044 where: short stacking energy: -227.195 Base-Backbone interact. energy: 1.305 local terms energy: -250.330171 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -136.800 (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: 118 Temperature: 1.100000 Total energy: -949.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.920336 (E_RNA) where: Base-Base interactions energy: -532.553 where: short stacking energy: -255.502 Base-Backbone interact. energy: -0.490 local terms energy: -281.877395 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -76.638 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: 118 Temperature: 1.150000 Total energy: -916.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.162665 (E_RNA) where: Base-Base interactions energy: -521.669 where: short stacking energy: -243.732 Base-Backbone interact. energy: -0.714 local terms energy: -257.779581 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: -136.800 (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: 118 Temperature: 1.200000 Total energy: -810.590990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.590990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.190990 (E_RNA) where: Base-Base interactions energy: -457.762 where: short stacking energy: -194.525 Base-Backbone interact. energy: -1.491 local terms energy: -219.937927 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.036 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -789.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.980026 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -205.828 Base-Backbone interact. energy: -0.173 local terms energy: -205.723049 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -53.216 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -749.596038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.596038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.396038 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -170.370 Base-Backbone interact. energy: -1.477 local terms energy: -200.321455 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -35.741 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -565.907291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307291 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -145.169 Base-Backbone interact. energy: -1.540 local terms energy: -184.754375 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -22.928 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1098.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.901253 (E_RNA) where: Base-Base interactions energy: -659.779 where: short stacking energy: -294.488 Base-Backbone interact. energy: -0.677 local terms energy: -301.444638 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 0.950000 Total energy: -1017.032819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.032819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.032819 (E_RNA) where: Base-Base interactions energy: -585.850 where: short stacking energy: -255.869 Base-Backbone interact. energy: -2.625 local terms energy: -293.557954 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -72.017 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: 119 Temperature: 1.000000 Total energy: -1028.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.496830 (E_RNA) where: Base-Base interactions energy: -625.654 where: short stacking energy: -259.628 Base-Backbone interact. energy: 1.877 local terms energy: -267.719589 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.050000 Total energy: -923.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.179876 (E_RNA) where: Base-Base interactions energy: -539.013 where: short stacking energy: -225.840 Base-Backbone interact. energy: -2.002 local terms energy: -247.165427 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -62.340 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -927.612948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.612948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.812948 (E_RNA) where: Base-Base interactions energy: -526.874 where: short stacking energy: -243.451 Base-Backbone interact. energy: -0.605 local terms energy: -263.334178 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.150000 Total energy: -888.821526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.821526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.821526 (E_RNA) where: Base-Base interactions energy: -527.487 where: short stacking energy: -241.997 Base-Backbone interact. energy: -1.924 local terms energy: -224.409996 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -58.786 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: 119 Temperature: 1.200000 Total energy: -833.271826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.271826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.471826 (E_RNA) where: Base-Base interactions energy: -477.000 where: short stacking energy: -194.689 Base-Backbone interact. energy: 3.498 local terms energy: -222.970458 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.250000 Total energy: -789.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474213 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -187.501 Base-Backbone interact. energy: 1.559 local terms energy: -218.954715 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.283 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -743.843174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.843174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843174 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.715 local terms energy: -207.582634 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -34.247 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -584.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.094066 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -130.964 Base-Backbone interact. energy: -1.413 local terms energy: -157.872044 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -20.072 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1089.434585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.434585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.234585 (E_RNA) where: Base-Base interactions energy: -665.905 where: short stacking energy: -275.709 Base-Backbone interact. energy: -0.743 local terms energy: -289.587134 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -78.301 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: 120 Temperature: 0.950000 Total energy: -1015.089361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.089361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.289361 (E_RNA) where: Base-Base interactions energy: -610.598 where: short stacking energy: -273.876 Base-Backbone interact. energy: -1.100 local terms energy: -266.590692 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -73.432 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1026.304395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.304395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.304395 (E_RNA) where: Base-Base interactions energy: -628.121 where: short stacking energy: -263.542 Base-Backbone interact. energy: -1.083 local terms energy: -262.100229 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -72.549 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: 120 Temperature: 1.050000 Total energy: -935.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.443134 (E_RNA) where: Base-Base interactions energy: -543.150 where: short stacking energy: -228.039 Base-Backbone interact. energy: -1.755 local terms energy: -253.537355 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.100000 Total energy: -939.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.170938 (E_RNA) where: Base-Base interactions energy: -542.287 where: short stacking energy: -246.437 Base-Backbone interact. energy: 0.507 local terms energy: -261.391299 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.150000 Total energy: -884.604989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.604989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.404989 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -232.329 Base-Backbone interact. energy: 1.677 local terms energy: -239.796382 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -67.381 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -815.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890295 (E_RNA) where: Base-Base interactions energy: -454.512 where: short stacking energy: -214.749 Base-Backbone interact. energy: -0.839 local terms energy: -228.539293 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -55.222 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -762.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.265023 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -178.254 Base-Backbone interact. energy: 0.226 local terms energy: -219.661721 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -40.364 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -736.941490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.941490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941490 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -166.577 Base-Backbone interact. energy: -1.467 local terms energy: -193.132345 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -38.622 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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -588.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336965 (E_RNA) where: Base-Base interactions energy: -305.712 where: short stacking energy: -142.926 Base-Backbone interact. energy: 2.919 local terms energy: -183.544378 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -24.090 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1092.564124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.564124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.564124 (E_RNA) where: Base-Base interactions energy: -655.697 where: short stacking energy: -274.275 Base-Backbone interact. energy: -3.038 local terms energy: -298.829688 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -77.483 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1026.710248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.710248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.710248 (E_RNA) where: Base-Base interactions energy: -604.818 where: short stacking energy: -269.921 Base-Backbone interact. energy: -2.692 local terms energy: -284.199526 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -81.681 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: 121 Temperature: 1.000000 Total energy: -1020.438687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.438687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.438687 (E_RNA) where: Base-Base interactions energy: -609.420 where: short stacking energy: -257.076 Base-Backbone interact. energy: -1.375 local terms energy: -274.643536 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -75.437 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: 121 Temperature: 1.050000 Total energy: -931.194570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.194570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.194570 (E_RNA) where: Base-Base interactions energy: -544.977 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.604 local terms energy: -250.613735 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -58.390 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -928.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.204391 (E_RNA) where: Base-Base interactions energy: -527.254 where: short stacking energy: -254.908 Base-Backbone interact. energy: -1.232 local terms energy: -262.717469 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 1.150000 Total energy: -877.448009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.448009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.648009 (E_RNA) where: Base-Base interactions energy: -522.888 where: short stacking energy: -235.440 Base-Backbone interact. energy: -1.176 local terms energy: -216.583497 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 1.200000 Total energy: -797.617480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.617480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.217480 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -198.777 Base-Backbone interact. energy: -1.012 local terms energy: -241.254754 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -44.438 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -750.480459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.480459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.480459 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -168.558 Base-Backbone interact. energy: 0.446 local terms energy: -212.086450 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -37.781 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -733.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040116 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -168.767 Base-Backbone interact. energy: 0.311 local terms energy: -204.106354 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.001 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -602.883226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.283226 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.029 local terms energy: -176.372329 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -24.272 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1092.391147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.391147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.591147 (E_RNA) where: Base-Base interactions energy: -678.369 where: short stacking energy: -271.600 Base-Backbone interact. energy: -1.644 local terms energy: -275.578366 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 0.950000 Total energy: -1018.505489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.505489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.505489 (E_RNA) where: Base-Base interactions energy: -602.516 where: short stacking energy: -256.138 Base-Backbone interact. energy: 0.098 local terms energy: -281.087139 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -82.803 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: 122 Temperature: 1.000000 Total energy: -1032.356212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.356212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.356212 (E_RNA) where: Base-Base interactions energy: -640.131 where: short stacking energy: -254.614 Base-Backbone interact. energy: -3.372 local terms energy: -253.853253 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -70.355 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -946.363466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.363466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.563466 (E_RNA) where: Base-Base interactions energy: -537.598 where: short stacking energy: -220.227 Base-Backbone interact. energy: -1.145 local terms energy: -270.821271 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.100000 Total energy: -940.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.919160 (E_RNA) where: Base-Base interactions energy: -528.944 where: short stacking energy: -239.174 Base-Backbone interact. energy: -4.086 local terms energy: -273.889898 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -65.433 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: 122 Temperature: 1.150000 Total energy: -911.679391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.679391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.279391 (E_RNA) where: Base-Base interactions energy: -525.042 where: short stacking energy: -239.926 Base-Backbone interact. energy: -0.035 local terms energy: -255.202441 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -62.009 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -812.051544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.051544 (E_RNA) where: Base-Base interactions energy: -461.100 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.348 local terms energy: -215.603530 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -46.832 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -748.253165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.253165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053165 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -179.789 Base-Backbone interact. energy: -1.021 local terms energy: -203.620901 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -42.877 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -742.830888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.830888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630888 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -176.059 Base-Backbone interact. energy: -1.327 local terms energy: -182.843221 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -29.328 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -603.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903588 (E_RNA) where: Base-Base interactions energy: -330.996 where: short stacking energy: -143.101 Base-Backbone interact. energy: 1.011 local terms energy: -170.918689 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -23.409 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1079.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.692411 (E_RNA) where: Base-Base interactions energy: -661.932 where: short stacking energy: -266.013 Base-Backbone interact. energy: -1.033 local terms energy: -281.727544 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -68.642 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: 123 Temperature: 0.950000 Total energy: -1042.027618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.027618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.827618 (E_RNA) where: Base-Base interactions energy: -616.994 where: short stacking energy: -264.273 Base-Backbone interact. energy: 0.478 local terms energy: -292.310839 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -81.470 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1003.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.799943 (E_RNA) where: Base-Base interactions energy: -579.520 where: short stacking energy: -251.603 Base-Backbone interact. energy: 1.530 local terms energy: -293.809580 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -76.292 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: 123 Temperature: 1.050000 Total energy: -968.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.491474 (E_RNA) where: Base-Base interactions energy: -554.623 where: short stacking energy: -246.064 Base-Backbone interact. energy: -1.271 local terms energy: -277.597735 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -69.897 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -913.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130981 (E_RNA) where: Base-Base interactions energy: -512.799 where: short stacking energy: -239.919 Base-Backbone interact. energy: -1.079 local terms energy: -266.252759 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -66.624 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: 123 Temperature: 1.150000 Total energy: -930.659161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.659161 (E_RNA) where: Base-Base interactions energy: -533.544 where: short stacking energy: -244.245 Base-Backbone interact. energy: -0.402 local terms energy: -261.712759 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.006 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -806.434992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.434992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.834992 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -186.038 Base-Backbone interact. energy: 0.322 local terms energy: -252.767584 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -57.671 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -757.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.941806 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -189.958 Base-Backbone interact. energy: -0.891 local terms energy: -197.468300 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -46.066 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -757.325503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.325503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.725503 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -178.414 Base-Backbone interact. energy: 0.946 local terms energy: -217.689218 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -42.444 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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -589.437969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.037969 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -140.318 Base-Backbone interact. energy: 4.218 local terms energy: -191.259898 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -29.291 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1057.049842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.049842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.249842 (E_RNA) where: Base-Base interactions energy: -639.406 where: short stacking energy: -244.759 Base-Backbone interact. energy: -5.357 local terms energy: -275.487490 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -136.800 (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: -1081.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.524672 (E_RNA) where: Base-Base interactions energy: -660.703 where: short stacking energy: -287.235 Base-Backbone interact. energy: -1.673 local terms energy: -284.148483 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -77.004 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1027.054229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.054229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.054229 (E_RNA) where: Base-Base interactions energy: -606.987 where: short stacking energy: -268.363 Base-Backbone interact. energy: -3.092 local terms energy: -281.975382 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -71.055 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: 124 Temperature: 1.050000 Total energy: -971.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.384482 (E_RNA) where: Base-Base interactions energy: -568.756 where: short stacking energy: -255.100 Base-Backbone interact. energy: -2.918 local terms energy: -264.710427 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -68.680 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -932.649242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.649242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649242 (E_RNA) where: Base-Base interactions energy: -532.263 where: short stacking energy: -247.603 Base-Backbone interact. energy: -0.907 local terms energy: -264.478613 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -74.738 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: 124 Temperature: 1.150000 Total energy: -909.853346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.853346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.053346 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -239.229 Base-Backbone interact. energy: 0.739 local terms energy: -245.173066 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -35.494 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -810.302179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.302179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.102179 (E_RNA) where: Base-Base interactions energy: -459.119 where: short stacking energy: -195.287 Base-Backbone interact. energy: -1.000 local terms energy: -216.983580 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -45.885 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -767.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.577947 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -209.402 Base-Backbone interact. energy: -0.353 local terms energy: -195.141871 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -45.211 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -762.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172254 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -181.380 Base-Backbone interact. energy: 0.779 local terms energy: -218.294210 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -43.289 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -611.671917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.471917 (E_RNA) where: Base-Base interactions energy: -335.525 where: short stacking energy: -144.117 Base-Backbone interact. energy: -1.677 local terms energy: -168.270058 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -28.525 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1070.131574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.131574 (E_RNA) where: Base-Base interactions energy: -644.079 where: short stacking energy: -261.480 Base-Backbone interact. energy: -2.513 local terms energy: -288.538979 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -76.738 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: -1071.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.320701 (E_RNA) where: Base-Base interactions energy: -646.908 where: short stacking energy: -268.543 Base-Backbone interact. energy: -0.193 local terms energy: -289.219733 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -77.075 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: 125 Temperature: 1.000000 Total energy: -1022.349150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.349150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.749150 (E_RNA) where: Base-Base interactions energy: -607.117 where: short stacking energy: -269.373 Base-Backbone interact. energy: 0.439 local terms energy: -286.071076 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -70.755 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -952.694552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.694552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.694552 (E_RNA) where: Base-Base interactions energy: -547.060 where: short stacking energy: -238.065 Base-Backbone interact. energy: -0.714 local terms energy: -269.920527 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -69.948 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -928.805361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.805361 (E_RNA) where: Base-Base interactions energy: -539.213 where: short stacking energy: -238.987 Base-Backbone interact. energy: -0.706 local terms energy: -253.886397 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -67.881 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: 125 Temperature: 1.150000 Total energy: -935.295471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.095471 (E_RNA) where: Base-Base interactions energy: -541.496 where: short stacking energy: -241.769 Base-Backbone interact. energy: -0.968 local terms energy: -259.631450 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -71.767 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -812.512386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.312386 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -187.214 Base-Backbone interact. energy: -0.639 local terms energy: -234.301146 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -53.705 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: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -760.467812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.467812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.267812 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.996 local terms energy: -207.743626 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -35.141 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -744.061379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.061379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261379 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.901 local terms energy: -216.256078 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -664.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307614 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -156.154 Base-Backbone interact. energy: 1.217 local terms energy: -195.021902 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -33.615 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1102.641699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.641699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.641699 (E_RNA) where: Base-Base interactions energy: -659.413 where: short stacking energy: -288.042 Base-Backbone interact. energy: 2.501 local terms energy: -310.729566 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -82.826 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: 126 Temperature: 0.950000 Total energy: -1058.545039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.545039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.545039 (E_RNA) where: Base-Base interactions energy: -654.069 where: short stacking energy: -259.198 Base-Backbone interact. energy: -0.783 local terms energy: -268.693910 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -72.112 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1010.446045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.446045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.446045 (E_RNA) where: Base-Base interactions energy: -586.393 where: short stacking energy: -253.716 Base-Backbone interact. energy: -1.834 local terms energy: -287.219338 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -73.578 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: 126 Temperature: 1.050000 Total energy: -968.699094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.699094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.699094 (E_RNA) where: Base-Base interactions energy: -568.016 where: short stacking energy: -277.108 Base-Backbone interact. energy: 3.988 local terms energy: -269.670652 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -74.449 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -959.533219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.733219 (E_RNA) where: Base-Base interactions energy: -570.125 where: short stacking energy: -247.662 Base-Backbone interact. energy: -1.243 local terms energy: -251.365161 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: -136.800 (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: 126 Temperature: 1.150000 Total energy: -913.100018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.100018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.900018 (E_RNA) where: Base-Base interactions energy: -525.077 where: short stacking energy: -244.126 Base-Backbone interact. energy: -0.013 local terms energy: -254.809544 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -68.374 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -800.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.470993 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.528 local terms energy: -232.422803 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -55.806 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: 126 Temperature: 1.250000 Total energy: -775.837452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.837452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.637452 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -191.805 Base-Backbone interact. energy: -2.635 local terms energy: -215.579910 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -46.246 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -747.664765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.664765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664765 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.216 local terms energy: -194.594221 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -35.272 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -637.661443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.661443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.861443 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -159.163 Base-Backbone interact. energy: 1.212 local terms energy: -155.457234 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -33.498 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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1088.932237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.932237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.932237 (E_RNA) where: Base-Base interactions energy: -661.224 where: short stacking energy: -271.995 Base-Backbone interact. energy: -3.164 local terms energy: -289.544403 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -72.899 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: 127 Temperature: 0.950000 Total energy: -1025.510308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.510308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.710308 (E_RNA) where: Base-Base interactions energy: -593.216 where: short stacking energy: -266.266 Base-Backbone interact. energy: -1.121 local terms energy: -294.373605 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -78.580 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1053.626016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.626016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.626016 (E_RNA) where: Base-Base interactions energy: -639.362 where: short stacking energy: -263.910 Base-Backbone interact. energy: -1.152 local terms energy: -278.112470 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -73.599 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1000.925778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.925778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.525778 (E_RNA) where: Base-Base interactions energy: -586.705 where: short stacking energy: -252.191 Base-Backbone interact. energy: -1.899 local terms energy: -280.921538 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -80.906 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -962.249753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.249753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.649753 (E_RNA) where: Base-Base interactions energy: -570.730 where: short stacking energy: -248.247 Base-Backbone interact. energy: -1.065 local terms energy: -260.854940 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -75.541 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -923.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.171176 (E_RNA) where: Base-Base interactions energy: -547.466 where: short stacking energy: -252.716 Base-Backbone interact. energy: -1.342 local terms energy: -241.362495 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -74.828 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -872.386004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.386004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.586004 (E_RNA) where: Base-Base interactions energy: -506.136 where: short stacking energy: -224.732 Base-Backbone interact. energy: -0.029 local terms energy: -229.420809 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -136.800 (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: 127 Temperature: 1.250000 Total energy: -766.372027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.372027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.972027 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -181.345 Base-Backbone interact. energy: 0.625 local terms energy: -226.767896 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -39.755 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -739.213627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.213627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613627 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -185.899 Base-Backbone interact. energy: 0.834 local terms energy: -220.278298 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -48.369 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -648.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879346 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.653 local terms energy: -174.705666 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -22.448 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1103.262470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.262470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.462470 (E_RNA) where: Base-Base interactions energy: -669.429 where: short stacking energy: -269.957 Base-Backbone interact. energy: -2.997 local terms energy: -294.036444 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -74.179 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1034.499233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.499233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.499233 (E_RNA) where: Base-Base interactions energy: -614.948 where: short stacking energy: -270.813 Base-Backbone interact. energy: -1.721 local terms energy: -282.831023 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -76.255 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1058.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.230803 (E_RNA) where: Base-Base interactions energy: -636.163 where: short stacking energy: -269.607 Base-Backbone interact. energy: 3.110 local terms energy: -294.177716 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -80.275 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1004.290575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.290575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.090575 (E_RNA) where: Base-Base interactions energy: -587.972 where: short stacking energy: -268.647 Base-Backbone interact. energy: 0.130 local terms energy: -283.248747 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -78.868 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: 128 Temperature: 1.100000 Total energy: -973.232379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.232379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232379 (E_RNA) where: Base-Base interactions energy: -561.801 where: short stacking energy: -239.174 Base-Backbone interact. energy: 0.801 local terms energy: -277.231646 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -66.510 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: 128 Temperature: 1.150000 Total energy: -910.794480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.594480 (E_RNA) where: Base-Base interactions energy: -532.052 where: short stacking energy: -228.657 Base-Backbone interact. energy: -1.465 local terms energy: -244.077381 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -67.864 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -868.403689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.403689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.603689 (E_RNA) where: Base-Base interactions energy: -481.360 where: short stacking energy: -222.175 Base-Backbone interact. energy: -0.833 local terms energy: -249.410925 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: -136.800 (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: 128 Temperature: 1.250000 Total energy: -766.336481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.336481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.136481 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.330 local terms energy: -221.288639 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -40.243 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -731.715023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.715023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315023 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -175.381 Base-Backbone interact. energy: 1.976 local terms energy: -207.010746 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -41.135 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -657.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602747 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.960 local terms energy: -190.969105 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -21.953 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1101.111235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.111235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.311235 (E_RNA) where: Base-Base interactions energy: -670.502 where: short stacking energy: -263.373 Base-Backbone interact. energy: -1.749 local terms energy: -292.060614 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -136.800 (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: -1061.862382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.862382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.062382 (E_RNA) where: Base-Base interactions energy: -653.088 where: short stacking energy: -279.423 Base-Backbone interact. energy: 1.789 local terms energy: -273.763193 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -80.880 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1035.762136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.762136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.962136 (E_RNA) where: Base-Base interactions energy: -603.471 where: short stacking energy: -269.627 Base-Backbone interact. energy: -0.411 local terms energy: -295.080836 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.050000 Total energy: -974.120330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.120330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.320330 (E_RNA) where: Base-Base interactions energy: -572.976 where: short stacking energy: -249.408 Base-Backbone interact. energy: -1.111 local terms energy: -263.233558 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.100000 Total energy: -918.931593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.931593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.731593 (E_RNA) where: Base-Base interactions energy: -540.226 where: short stacking energy: -237.757 Base-Backbone interact. energy: -0.821 local terms energy: -244.684471 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -63.390 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: 129 Temperature: 1.150000 Total energy: -910.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.500925 (E_RNA) where: Base-Base interactions energy: -513.685 where: short stacking energy: -227.211 Base-Backbone interact. energy: -1.210 local terms energy: -260.606106 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -65.119 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -814.833127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.833127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.033127 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -200.469 Base-Backbone interact. energy: 2.354 local terms energy: -239.146099 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.250000 Total energy: -761.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.620383 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -185.850 Base-Backbone interact. energy: 0.327 local terms energy: -218.476372 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -42.549 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -746.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.696518 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -172.948 Base-Backbone interact. energy: -1.111 local terms energy: -214.046859 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.507 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -690.620196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.620196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020196 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.307 local terms energy: -202.016974 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -37.201 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1101.658114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.658114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.858114 (E_RNA) where: Base-Base interactions energy: -680.648 where: short stacking energy: -271.406 Base-Backbone interact. energy: -1.725 local terms energy: -282.485178 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 0.950000 Total energy: -1059.524765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.524765 (E_RNA) where: Base-Base interactions energy: -646.253 where: short stacking energy: -280.638 Base-Backbone interact. energy: -1.060 local terms energy: -277.211722 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -72.942 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -994.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.449798 (E_RNA) where: Base-Base interactions energy: -575.313 where: short stacking energy: -259.834 Base-Backbone interact. energy: -0.985 local terms energy: -283.151554 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -75.548 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -982.296656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.296656 (E_RNA) where: Base-Base interactions energy: -581.559 where: short stacking energy: -274.895 Base-Backbone interact. energy: -1.856 local terms energy: -263.881078 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -73.131 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: 130 Temperature: 1.100000 Total energy: -936.981381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.981381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.181381 (E_RNA) where: Base-Base interactions energy: -537.093 where: short stacking energy: -246.692 Base-Backbone interact. energy: 0.345 local terms energy: -263.433894 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 1.150000 Total energy: -879.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.593615 (E_RNA) where: Base-Base interactions energy: -500.071 where: short stacking energy: -211.111 Base-Backbone interact. energy: 0.513 local terms energy: -245.035439 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -50.597 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: 130 Temperature: 1.200000 Total energy: -800.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.451819 (E_RNA) where: Base-Base interactions energy: -449.440 where: short stacking energy: -211.138 Base-Backbone interact. energy: -0.710 local terms energy: -213.301598 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 1.250000 Total energy: -812.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.999167 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -200.924 Base-Backbone interact. energy: 0.414 local terms energy: -231.237130 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 1.300000 Total energy: -744.268795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.268795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.068795 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -180.127 Base-Backbone interact. energy: 0.994 local terms energy: -206.335901 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -42.631 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -696.727112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.727112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927112 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -170.192 Base-Backbone interact. energy: -1.184 local terms energy: -200.517269 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -35.913 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1082.944029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.944029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.944029 (E_RNA) where: Base-Base interactions energy: -644.720 where: short stacking energy: -265.429 Base-Backbone interact. energy: -4.289 local terms energy: -298.934383 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -78.430 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: 131 Temperature: 0.950000 Total energy: -1082.740087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.940087 (E_RNA) where: Base-Base interactions energy: -654.384 where: short stacking energy: -284.136 Base-Backbone interact. energy: -1.443 local terms energy: -290.112483 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.000000 Total energy: -1002.422501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.422501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.422501 (E_RNA) where: Base-Base interactions energy: -582.839 where: short stacking energy: -258.893 Base-Backbone interact. energy: 0.955 local terms energy: -285.538587 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -80.977 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -983.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.697582 (E_RNA) where: Base-Base interactions energy: -589.266 where: short stacking energy: -262.852 Base-Backbone interact. energy: 0.461 local terms energy: -257.892519 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.100000 Total energy: -908.315948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.315948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.515948 (E_RNA) where: Base-Base interactions energy: -512.047 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.268 local terms energy: -259.200874 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.150000 Total energy: -832.758621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.758621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.958621 (E_RNA) where: Base-Base interactions energy: -459.624 where: short stacking energy: -207.726 Base-Backbone interact. energy: -0.226 local terms energy: -236.108664 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.200000 Total energy: -801.249778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.249778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.249778 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -184.138 Base-Backbone interact. energy: 1.132 local terms energy: -228.502579 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -46.691 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -848.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.499002 (E_RNA) where: Base-Base interactions energy: -473.968 where: short stacking energy: -219.248 Base-Backbone interact. energy: 3.250 local terms energy: -242.781309 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -68.291 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -739.854716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.054716 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -187.417 Base-Backbone interact. energy: -0.798 local terms energy: -196.118963 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -40.945 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -698.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108370 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -158.706 Base-Backbone interact. energy: 1.307 local terms energy: -204.512762 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.656 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1090.834542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.834542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.834542 (E_RNA) where: Base-Base interactions energy: -674.963 where: short stacking energy: -282.261 Base-Backbone interact. energy: -0.208 local terms energy: -280.663588 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -76.586 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: 132 Temperature: 0.950000 Total energy: -1072.324406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.324406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.524406 (E_RNA) where: Base-Base interactions energy: -650.772 where: short stacking energy: -277.856 Base-Backbone interact. energy: -1.418 local terms energy: -283.334643 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -69.873 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1006.025212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.025212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.225212 (E_RNA) where: Base-Base interactions energy: -577.210 where: short stacking energy: -272.305 Base-Backbone interact. energy: -0.691 local terms energy: -291.324147 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -80.073 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.050000 Total energy: -998.449445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.449445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.649445 (E_RNA) where: Base-Base interactions energy: -585.578 where: short stacking energy: -264.398 Base-Backbone interact. energy: -0.364 local terms energy: -275.708008 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -75.522 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -892.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.212564 (E_RNA) where: Base-Base interactions energy: -497.209 where: short stacking energy: -220.520 Base-Backbone interact. energy: -0.256 local terms energy: -257.748159 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.150000 Total energy: -816.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380131 (E_RNA) where: Base-Base interactions energy: -450.177 where: short stacking energy: -204.976 Base-Backbone interact. energy: -0.481 local terms energy: -232.721576 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -51.165 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: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -852.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.551448 (E_RNA) where: Base-Base interactions energy: -484.703 where: short stacking energy: -213.469 Base-Backbone interact. energy: -1.462 local terms energy: -235.385905 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -55.285 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -809.682763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.682763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.882763 (E_RNA) where: Base-Base interactions energy: -462.941 where: short stacking energy: -196.487 Base-Backbone interact. energy: -0.039 local terms energy: -209.902078 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.300000 Total energy: -763.003117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.003117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403117 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.065 local terms energy: -228.292803 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -45.072 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -703.325422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.325422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325422 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.192 local terms energy: -197.920365 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -42.688 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1093.328738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.328738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.328738 (E_RNA) where: Base-Base interactions energy: -673.926 where: short stacking energy: -274.776 Base-Backbone interact. energy: -0.245 local terms energy: -284.157355 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -77.665 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: 133 Temperature: 0.950000 Total energy: -1050.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.753919 (E_RNA) where: Base-Base interactions energy: -617.885 where: short stacking energy: -250.504 Base-Backbone interact. energy: -0.586 local terms energy: -295.282506 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.000000 Total energy: -1015.941192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.141192 (E_RNA) where: Base-Base interactions energy: -612.110 where: short stacking energy: -274.282 Base-Backbone interact. energy: -0.083 local terms energy: -266.948507 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.050000 Total energy: -994.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.674846 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -250.067 Base-Backbone interact. energy: -0.884 local terms energy: -283.053861 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.100000 Total energy: -924.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.455799 (E_RNA) where: Base-Base interactions energy: -533.852 where: short stacking energy: -236.975 Base-Backbone interact. energy: -2.101 local terms energy: -251.502972 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -65.680 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -868.496965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.496965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.096965 (E_RNA) where: Base-Base interactions energy: -485.335 where: short stacking energy: -227.898 Base-Backbone interact. energy: -1.493 local terms energy: -250.269578 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -67.218 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -793.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.265934 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -194.494 Base-Backbone interact. energy: 2.355 local terms energy: -223.149018 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -54.045 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -747.329324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.329324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529324 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -179.702 Base-Backbone interact. energy: 0.732 local terms energy: -208.017767 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -34.092 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: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -757.601245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.601245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.001245 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -189.234 Base-Backbone interact. energy: -0.630 local terms energy: -204.039344 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -38.610 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -712.526563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.526563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926563 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.870 local terms energy: -201.976666 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -37.738 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1086.698914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.698914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.898914 (E_RNA) where: Base-Base interactions energy: -648.549 where: short stacking energy: -276.795 Base-Backbone interact. energy: -0.223 local terms energy: -301.126286 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -78.045 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1055.711754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.711754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.911754 (E_RNA) where: Base-Base interactions energy: -644.000 where: short stacking energy: -256.079 Base-Backbone interact. energy: -0.710 local terms energy: -274.201093 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.000000 Total energy: -1022.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.419723 (E_RNA) where: Base-Base interactions energy: -600.355 where: short stacking energy: -282.039 Base-Backbone interact. energy: 0.115 local terms energy: -287.178972 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -81.409 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -988.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.809124 (E_RNA) where: Base-Base interactions energy: -595.978 where: short stacking energy: -262.879 Base-Backbone interact. energy: -0.414 local terms energy: -260.417327 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -75.328 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -939.415727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.415727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.615727 (E_RNA) where: Base-Base interactions energy: -539.512 where: short stacking energy: -253.710 Base-Backbone interact. energy: 0.522 local terms energy: -263.626370 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.150000 Total energy: -883.486792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.486792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.686792 (E_RNA) where: Base-Base interactions energy: -493.480 where: short stacking energy: -207.106 Base-Backbone interact. energy: -1.221 local terms energy: -251.985866 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.200000 Total energy: -798.096504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.096504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.296504 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -198.162 Base-Backbone interact. energy: -1.074 local terms energy: -221.320657 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -56.878 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -757.102191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.102191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.302191 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.109 local terms energy: -218.421532 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -39.060 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -767.105011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.105011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.105011 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -173.962 Base-Backbone interact. energy: 0.783 local terms energy: -205.150698 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -41.064 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -696.023196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.023196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623196 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -170.327 Base-Backbone interact. energy: -1.587 local terms energy: -180.600651 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -40.124 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1078.045943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.045943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.245943 (E_RNA) where: Base-Base interactions energy: -658.703 where: short stacking energy: -285.231 Base-Backbone interact. energy: 0.467 local terms energy: -283.010333 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -136.800 (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: -1034.999160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.999160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.999160 (E_RNA) where: Base-Base interactions energy: -637.455 where: short stacking energy: -263.798 Base-Backbone interact. energy: -1.455 local terms energy: -261.088800 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -69.184 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: 135 Temperature: 1.000000 Total energy: -1018.992246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.992246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.992246 (E_RNA) where: Base-Base interactions energy: -610.741 where: short stacking energy: -266.375 Base-Backbone interact. energy: -2.251 local terms energy: -271.000355 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -79.296 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1001.245111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.245111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.445111 (E_RNA) where: Base-Base interactions energy: -582.483 where: short stacking energy: -265.412 Base-Backbone interact. energy: 0.040 local terms energy: -282.002457 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: -136.800 (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: 135 Temperature: 1.100000 Total energy: -920.104263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.104263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.904263 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -239.532 Base-Backbone interact. energy: -1.357 local terms energy: -269.603908 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -76.388 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: 135 Temperature: 1.150000 Total energy: -894.881371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.881371 (E_RNA) where: Base-Base interactions energy: -512.799 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.123 local terms energy: -246.959827 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -60.320 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: 135 Temperature: 1.200000 Total energy: -824.979407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.979407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.779407 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -198.844 Base-Backbone interact. energy: 0.105 local terms energy: -238.798492 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -49.586 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: 135 Temperature: 1.250000 Total energy: -763.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833406 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -200.600 Base-Backbone interact. energy: 0.950 local terms energy: -213.378794 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -53.043 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -746.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809745 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -172.520 Base-Backbone interact. energy: -2.122 local terms energy: -214.262178 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -44.137 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: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -720.793392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.793392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393392 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.010 local terms energy: -199.143150 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -34.278 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1101.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.443729 (E_RNA) where: Base-Base interactions energy: -663.418 where: short stacking energy: -292.687 Base-Backbone interact. energy: -0.587 local terms energy: -302.438718 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -83.561 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: -1040.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.104032 (E_RNA) where: Base-Base interactions energy: -629.764 where: short stacking energy: -268.919 Base-Backbone interact. energy: -2.286 local terms energy: -272.053783 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: -136.800 (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: 136 Temperature: 1.000000 Total energy: -1026.922691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.922691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.122691 (E_RNA) where: Base-Base interactions energy: -595.082 where: short stacking energy: -265.294 Base-Backbone interact. energy: -0.827 local terms energy: -294.214316 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: -136.800 (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: 136 Temperature: 1.050000 Total energy: -961.827601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.827601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.227601 (E_RNA) where: Base-Base interactions energy: -581.567 where: short stacking energy: -245.406 Base-Backbone interact. energy: -2.150 local terms energy: -248.511267 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -69.707 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -925.841913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841913 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -244.829 Base-Backbone interact. energy: -1.051 local terms energy: -240.312671 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -65.065 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: 136 Temperature: 1.150000 Total energy: -920.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.366075 (E_RNA) where: Base-Base interactions energy: -522.161 where: short stacking energy: -244.405 Base-Backbone interact. energy: -0.680 local terms energy: -262.525037 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -73.433 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: 136 Temperature: 1.200000 Total energy: -801.125492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.125492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.125492 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -207.527 Base-Backbone interact. energy: -1.829 local terms energy: -224.246086 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -43.122 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -772.042481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.642481 (E_RNA) where: Base-Base interactions energy: -450.492 where: short stacking energy: -193.037 Base-Backbone interact. energy: -0.409 local terms energy: -198.740969 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -42.492 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -745.312852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.312852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.512852 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -206.719 Base-Backbone interact. energy: -0.252 local terms energy: -216.192065 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -54.438 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -764.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.367293 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -183.594 Base-Backbone interact. energy: 0.234 local terms energy: -203.435805 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -37.829 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1098.000315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.000315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.800315 (E_RNA) where: Base-Base interactions energy: -667.645 where: short stacking energy: -289.169 Base-Backbone interact. energy: -1.735 local terms energy: -295.420361 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -84.245 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1064.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.140225 (E_RNA) where: Base-Base interactions energy: -642.034 where: short stacking energy: -265.615 Base-Backbone interact. energy: -0.990 local terms energy: -285.115734 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.000000 Total energy: -995.832943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.832943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.032943 (E_RNA) where: Base-Base interactions energy: -567.038 where: short stacking energy: -257.597 Base-Backbone interact. energy: -1.460 local terms energy: -290.535072 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.050000 Total energy: -1002.968428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.968428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.168428 (E_RNA) where: Base-Base interactions energy: -580.533 where: short stacking energy: -266.694 Base-Backbone interact. energy: -0.970 local terms energy: -284.665520 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -85.163 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -906.434061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.434061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.434061 (E_RNA) where: Base-Base interactions energy: -527.975 where: short stacking energy: -238.914 Base-Backbone interact. energy: -0.451 local terms energy: -243.007798 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -61.705 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: 137 Temperature: 1.150000 Total energy: -926.716497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.716497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.916497 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -249.330 Base-Backbone interact. energy: -1.265 local terms energy: -261.167927 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.200000 Total energy: -789.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.480449 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -198.922 Base-Backbone interact. energy: -1.241 local terms energy: -233.439910 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -47.063 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -782.876850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.876850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.476850 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -192.823 Base-Backbone interact. energy: 1.367 local terms energy: -239.641527 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -54.860 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -715.738869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.738869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138869 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -169.823 Base-Backbone interact. energy: 0.643 local terms energy: -207.493015 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -33.402 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -744.187186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.187186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.387186 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -170.325 Base-Backbone interact. energy: 6.028 local terms energy: -211.550649 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -43.300 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1091.842240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.842240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.042240 (E_RNA) where: Base-Base interactions energy: -649.218 where: short stacking energy: -288.089 Base-Backbone interact. energy: -0.425 local terms energy: -305.398732 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -87.400 Dist. restrs. and SS energy: -136.800 (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: 138 Temperature: 0.950000 Total energy: -1057.846614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.846614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.046614 (E_RNA) where: Base-Base interactions energy: -631.021 where: short stacking energy: -276.445 Base-Backbone interact. energy: -2.563 local terms energy: -287.462406 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: -136.800 (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: 138 Temperature: 1.000000 Total energy: -1010.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.331975 (E_RNA) where: Base-Base interactions energy: -592.232 where: short stacking energy: -284.127 Base-Backbone interact. energy: -0.810 local terms energy: -286.290083 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -84.792 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -995.566333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.566333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.366333 (E_RNA) where: Base-Base interactions energy: -579.511 where: short stacking energy: -265.171 Base-Backbone interact. energy: -0.478 local terms energy: -282.377652 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -79.592 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: 138 Temperature: 1.100000 Total energy: -943.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.322434 (E_RNA) where: Base-Base interactions energy: -544.374 where: short stacking energy: -267.096 Base-Backbone interact. energy: -0.435 local terms energy: -263.513629 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -80.049 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -882.320695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.320695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.320695 (E_RNA) where: Base-Base interactions energy: -504.989 where: short stacking energy: -221.383 Base-Backbone interact. energy: -0.392 local terms energy: -241.938966 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -50.399 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -792.975633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.975633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.575633 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.640 local terms energy: -240.414019 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -55.499 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -774.364517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.364517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.364517 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.750 local terms energy: -227.361731 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -43.814 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -718.795413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.795413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395413 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -194.744 Base-Backbone interact. energy: 0.104 local terms energy: -198.037739 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.567 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -714.408853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.408853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808853 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -184.098 Base-Backbone interact. energy: 0.321 local terms energy: -200.951716 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -47.616 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1103.352982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552982 (E_RNA) where: Base-Base interactions energy: -670.942 where: short stacking energy: -285.788 Base-Backbone interact. energy: -0.632 local terms energy: -294.978664 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 0.950000 Total energy: -1051.293180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.293180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.693180 (E_RNA) where: Base-Base interactions energy: -645.670 where: short stacking energy: -270.524 Base-Backbone interact. energy: -1.163 local terms energy: -274.860078 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -69.122 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1013.560298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.560298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.560298 (E_RNA) where: Base-Base interactions energy: -604.732 where: short stacking energy: -272.529 Base-Backbone interact. energy: -1.529 local terms energy: -272.299613 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -78.080 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1012.595689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.595689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.795689 (E_RNA) where: Base-Base interactions energy: -594.272 where: short stacking energy: -257.828 Base-Backbone interact. energy: -1.325 local terms energy: -280.198962 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -82.039 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -941.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.810285 (E_RNA) where: Base-Base interactions energy: -525.003 where: short stacking energy: -247.446 Base-Backbone interact. energy: 0.945 local terms energy: -280.752841 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 1.150000 Total energy: -901.143643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.343643 (E_RNA) where: Base-Base interactions energy: -508.744 where: short stacking energy: -224.544 Base-Backbone interact. energy: -0.354 local terms energy: -255.246011 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 1.200000 Total energy: -778.866743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.866743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.266743 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -196.099 Base-Backbone interact. energy: -0.181 local terms energy: -233.426349 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -50.399 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -777.089866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.089866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.289866 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -185.535 Base-Backbone interact. energy: -0.465 local terms energy: -228.333410 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 1.300000 Total energy: -720.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810141 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.820 local terms energy: -208.240698 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -40.185 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -672.702891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.702891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702891 (E_RNA) where: Base-Base interactions energy: -378.825 where: short stacking energy: -161.571 Base-Backbone interact. energy: 1.309 local terms energy: -178.186203 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -37.121 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1079.672822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.672822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.872822 (E_RNA) where: Base-Base interactions energy: -659.958 where: short stacking energy: -268.264 Base-Backbone interact. energy: -2.141 local terms energy: -280.774033 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -136.800 (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: -1079.898521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.898521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.098521 (E_RNA) where: Base-Base interactions energy: -639.823 where: short stacking energy: -285.215 Base-Backbone interact. energy: -0.646 local terms energy: -302.629043 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.000000 Total energy: -1000.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.592774 (E_RNA) where: Base-Base interactions energy: -599.397 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.526 local terms energy: -267.669800 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -68.337 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -960.843202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.843202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.043202 (E_RNA) where: Base-Base interactions energy: -555.743 where: short stacking energy: -242.433 Base-Backbone interact. energy: 1.187 local terms energy: -269.487732 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -73.975 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.100000 Total energy: -922.945883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.945883 (E_RNA) where: Base-Base interactions energy: -524.851 where: short stacking energy: -239.778 Base-Backbone interact. energy: 0.072 local terms energy: -263.166521 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -68.178 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -867.949077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.949077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.749077 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.465 local terms energy: -248.908154 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -62.297 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -803.094867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.094867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.494867 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -210.130 Base-Backbone interact. energy: -0.143 local terms energy: -258.173001 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -63.257 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -771.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.634028 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -186.981 Base-Backbone interact. energy: -0.996 local terms energy: -224.682361 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.173 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -699.236286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.236286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836286 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.552 local terms energy: -203.136467 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -38.928 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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -715.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661863 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -176.443 Base-Backbone interact. energy: -1.153 local terms energy: -209.232121 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -45.836 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1072.391538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.391538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.591538 (E_RNA) where: Base-Base interactions energy: -646.428 where: short stacking energy: -271.188 Base-Backbone interact. energy: 0.390 local terms energy: -289.552814 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -136.800 (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: 141 Temperature: 0.950000 Total energy: -1081.253701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.253701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.453701 (E_RNA) where: Base-Base interactions energy: -655.627 where: short stacking energy: -285.169 Base-Backbone interact. energy: 0.272 local terms energy: -289.098446 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -86.759 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1000.700970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.700970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.500970 (E_RNA) where: Base-Base interactions energy: -596.030 where: short stacking energy: -268.996 Base-Backbone interact. energy: -0.925 local terms energy: -270.545392 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -77.959 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -943.772145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.772145 (E_RNA) where: Base-Base interactions energy: -537.972 where: short stacking energy: -238.343 Base-Backbone interact. energy: -0.958 local terms energy: -269.841977 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -69.301 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: 141 Temperature: 1.100000 Total energy: -946.509367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.509367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.509367 (E_RNA) where: Base-Base interactions energy: -560.261 where: short stacking energy: -239.288 Base-Backbone interact. energy: 4.774 local terms energy: -256.022720 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -60.465 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -885.644132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.644132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.644132 (E_RNA) where: Base-Base interactions energy: -515.529 where: short stacking energy: -228.529 Base-Backbone interact. energy: -1.751 local terms energy: -233.363916 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -51.455 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -778.457166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.457166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.057166 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -211.304 Base-Backbone interact. energy: 2.201 local terms energy: -222.025399 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -49.852 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -761.729570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729570 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -178.390 Base-Backbone interact. energy: 4.100 local terms energy: -229.861906 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -52.338 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -725.127648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527648 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -174.037 Base-Backbone interact. energy: -2.007 local terms energy: -190.875461 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.212 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -716.138177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738177 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -179.020 Base-Backbone interact. energy: 1.954 local terms energy: -201.228114 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.033 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1094.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.587728 (E_RNA) where: Base-Base interactions energy: -659.839 where: short stacking energy: -276.588 Base-Backbone interact. energy: -1.014 local terms energy: -300.735264 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -75.165 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: 142 Temperature: 0.950000 Total energy: -1070.397140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.397140 (E_RNA) where: Base-Base interactions energy: -634.045 where: short stacking energy: -270.143 Base-Backbone interact. energy: -2.194 local terms energy: -299.157526 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -79.558 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: 142 Temperature: 1.000000 Total energy: -973.695616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.695616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.495616 (E_RNA) where: Base-Base interactions energy: -565.200 where: short stacking energy: -259.887 Base-Backbone interact. energy: -0.722 local terms energy: -274.573863 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -76.587 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -994.306581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.306581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.506581 (E_RNA) where: Base-Base interactions energy: -597.442 where: short stacking energy: -264.360 Base-Backbone interact. energy: -0.864 local terms energy: -259.201125 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -136.800 (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: 142 Temperature: 1.100000 Total energy: -962.757258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.757258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.957258 (E_RNA) where: Base-Base interactions energy: -560.611 where: short stacking energy: -237.140 Base-Backbone interact. energy: 0.014 local terms energy: -265.359941 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: -136.800 (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: 142 Temperature: 1.150000 Total energy: -875.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.713960 (E_RNA) where: Base-Base interactions energy: -493.581 where: short stacking energy: -225.662 Base-Backbone interact. energy: -0.944 local terms energy: -251.189166 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -55.348 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -807.826949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.826949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.826949 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -199.346 Base-Backbone interact. energy: 0.209 local terms energy: -244.639956 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -57.192 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -756.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.589231 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -195.144 Base-Backbone interact. energy: -0.235 local terms energy: -224.655630 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -53.445 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -704.547980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.547980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147980 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.077 local terms energy: -204.371735 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -40.555 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -707.487441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.487441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087441 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.840 local terms energy: -193.022515 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -35.455 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1064.453717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.453717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.653717 (E_RNA) where: Base-Base interactions energy: -653.892 where: short stacking energy: -279.494 Base-Backbone interact. energy: -2.351 local terms energy: -271.410638 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: -136.800 (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: 143 Temperature: 0.950000 Total energy: -1076.230118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.230118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.230118 (E_RNA) where: Base-Base interactions energy: -653.798 where: short stacking energy: -282.332 Base-Backbone interact. energy: -1.189 local terms energy: -286.243063 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -80.800 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: 143 Temperature: 1.000000 Total energy: -986.620154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.620154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.420154 (E_RNA) where: Base-Base interactions energy: -579.395 where: short stacking energy: -262.913 Base-Backbone interact. energy: -1.963 local terms energy: -272.062306 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -72.161 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1017.648822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.648822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.448822 (E_RNA) where: Base-Base interactions energy: -593.792 where: short stacking energy: -275.768 Base-Backbone interact. energy: -1.714 local terms energy: -288.942334 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -83.881 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -941.218172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.218172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.018172 (E_RNA) where: Base-Base interactions energy: -544.365 where: short stacking energy: -230.864 Base-Backbone interact. energy: -0.827 local terms energy: -262.825799 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -61.741 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: 143 Temperature: 1.150000 Total energy: -860.146335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.346335 (E_RNA) where: Base-Base interactions energy: -492.972 where: short stacking energy: -205.089 Base-Backbone interact. energy: -1.374 local terms energy: -229.001169 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: -136.800 (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: 143 Temperature: 1.200000 Total energy: -856.953089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.953089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.953089 (E_RNA) where: Base-Base interactions energy: -497.186 where: short stacking energy: -205.526 Base-Backbone interact. energy: -0.508 local terms energy: -224.259339 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -46.857 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -763.268206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.268206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.868206 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.265 local terms energy: -231.613977 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -42.904 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -710.394491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.394491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594491 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.733 local terms energy: -214.143240 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -47.316 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: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -711.900129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.900129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900129 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -183.267 Base-Backbone interact. energy: 2.062 local terms energy: -199.700549 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -43.889 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: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1093.327989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.327989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.527989 (E_RNA) where: Base-Base interactions energy: -646.988 where: short stacking energy: -288.137 Base-Backbone interact. energy: -1.422 local terms energy: -308.118172 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: -136.800 (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: 144 Temperature: 0.950000 Total energy: -1075.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.684729 (E_RNA) where: Base-Base interactions energy: -664.982 where: short stacking energy: -276.446 Base-Backbone interact. energy: -1.827 local terms energy: -275.875381 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -80.371 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1023.824732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.824732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.624732 (E_RNA) where: Base-Base interactions energy: -613.130 where: short stacking energy: -266.889 Base-Backbone interact. energy: 0.233 local terms energy: -277.727854 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -79.484 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: 144 Temperature: 1.050000 Total energy: -968.349521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.349521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.349521 (E_RNA) where: Base-Base interactions energy: -556.110 where: short stacking energy: -256.864 Base-Backbone interact. energy: -0.907 local terms energy: -276.332042 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -74.354 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -889.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.421564 (E_RNA) where: Base-Base interactions energy: -508.000 where: short stacking energy: -217.006 Base-Backbone interact. energy: -1.423 local terms energy: -242.998750 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -136.800 (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: 144 Temperature: 1.150000 Total energy: -884.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.251501 (E_RNA) where: Base-Base interactions energy: -516.683 where: short stacking energy: -218.314 Base-Backbone interact. energy: 0.293 local terms energy: -236.861831 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -61.333 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -871.749378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.749378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.149378 (E_RNA) where: Base-Base interactions energy: -508.793 where: short stacking energy: -215.037 Base-Backbone interact. energy: -2.055 local terms energy: -231.300547 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -63.042 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -771.994684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.994684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.394684 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.571 local terms energy: -229.772348 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -49.289 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -734.179753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.179753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.379753 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -182.737 Base-Backbone interact. energy: 2.472 local terms energy: -221.229658 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -42.515 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -677.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805149 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.074 local terms energy: -186.435083 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -33.473 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1090.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.816897 (E_RNA) where: Base-Base interactions energy: -656.854 where: short stacking energy: -281.496 Base-Backbone interact. energy: -0.543 local terms energy: -296.420412 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -136.800 (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: 145 Temperature: 0.950000 Total energy: -1060.880381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.880381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.880381 (E_RNA) where: Base-Base interactions energy: -634.596 where: short stacking energy: -280.734 Base-Backbone interact. energy: -1.040 local terms energy: -290.244958 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -80.904 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: 145 Temperature: 1.000000 Total energy: -1042.401946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.401946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.001946 (E_RNA) where: Base-Base interactions energy: -622.881 where: short stacking energy: -248.083 Base-Backbone interact. energy: -1.072 local terms energy: -287.048933 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -78.304 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -943.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.399793 (E_RNA) where: Base-Base interactions energy: -531.485 where: short stacking energy: -250.833 Base-Backbone interact. energy: -0.760 local terms energy: -276.154668 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -73.963 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: 145 Temperature: 1.100000 Total energy: -897.780637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.780637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.780637 (E_RNA) where: Base-Base interactions energy: -523.818 where: short stacking energy: -227.061 Base-Backbone interact. energy: -0.161 local terms energy: -238.801711 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -67.628 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -896.107927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.107927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.307927 (E_RNA) where: Base-Base interactions energy: -499.733 where: short stacking energy: -227.997 Base-Backbone interact. energy: -2.604 local terms energy: -256.971210 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: -136.800 (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: 145 Temperature: 1.200000 Total energy: -857.893807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.893807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.693807 (E_RNA) where: Base-Base interactions energy: -493.233 where: short stacking energy: -230.535 Base-Backbone interact. energy: 2.907 local terms energy: -234.368057 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -55.014 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: 145 Temperature: 1.250000 Total energy: -745.631151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.631151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631151 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -175.951 Base-Backbone interact. energy: 0.249 local terms energy: -218.795429 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -37.640 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -752.561637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.961637 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -169.873 Base-Backbone interact. energy: -1.204 local terms energy: -237.422378 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -54.251 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -667.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774839 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.913 local terms energy: -175.977897 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -30.345 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1065.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.754271 (E_RNA) where: Base-Base interactions energy: -625.670 where: short stacking energy: -286.379 Base-Backbone interact. energy: -1.084 local terms energy: -304.000480 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -83.474 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: 146 Temperature: 0.950000 Total energy: -1062.103011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.103011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.103011 (E_RNA) where: Base-Base interactions energy: -633.206 where: short stacking energy: -278.465 Base-Backbone interact. energy: 0.505 local terms energy: -294.402135 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -81.434 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: 146 Temperature: 1.000000 Total energy: -1028.533621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.533621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.333621 (E_RNA) where: Base-Base interactions energy: -633.748 where: short stacking energy: -250.924 Base-Backbone interact. energy: -1.029 local terms energy: -260.556635 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -71.805 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: 146 Temperature: 1.050000 Total energy: -955.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431299 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -241.741 Base-Backbone interact. energy: 0.236 local terms energy: -276.629251 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -67.456 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -917.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.740309 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -234.294 Base-Backbone interact. energy: -0.431 local terms energy: -270.303342 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -72.341 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -874.267853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.267853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.267853 (E_RNA) where: Base-Base interactions energy: -500.997 where: short stacking energy: -230.975 Base-Backbone interact. energy: -0.242 local terms energy: -238.028394 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -57.191 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -871.686490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.686490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.886490 (E_RNA) where: Base-Base interactions energy: -491.100 where: short stacking energy: -225.506 Base-Backbone interact. energy: -0.592 local terms energy: -243.195030 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -67.096 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -779.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.645462 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -208.609 Base-Backbone interact. energy: 1.036 local terms energy: -228.485677 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -48.071 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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -772.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.014066 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -200.200 Base-Backbone interact. energy: -0.797 local terms energy: -218.518957 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -724.586243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386243 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.547 local terms energy: -222.105206 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -44.234 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1058.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.448370 (E_RNA) where: Base-Base interactions energy: -615.187 where: short stacking energy: -290.221 Base-Backbone interact. energy: -0.928 local terms energy: -307.332996 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -83.491 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: 147 Temperature: 0.950000 Total energy: -1062.855079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.855079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.855079 (E_RNA) where: Base-Base interactions energy: -619.240 where: short stacking energy: -276.905 Base-Backbone interact. energy: -1.673 local terms energy: -306.941628 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -86.209 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: 147 Temperature: 1.000000 Total energy: -1021.224162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.224162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.224162 (E_RNA) where: Base-Base interactions energy: -612.926 where: short stacking energy: -263.984 Base-Backbone interact. energy: -2.403 local terms energy: -270.894643 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -77.119 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: 147 Temperature: 1.050000 Total energy: -964.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.333920 (E_RNA) where: Base-Base interactions energy: -550.678 where: short stacking energy: -261.922 Base-Backbone interact. energy: -0.364 local terms energy: -282.292587 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -76.830 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: 147 Temperature: 1.100000 Total energy: -929.928172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.928172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.728172 (E_RNA) where: Base-Base interactions energy: -520.791 where: short stacking energy: -218.388 Base-Backbone interact. energy: -0.869 local terms energy: -275.067629 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -65.626 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: 147 Temperature: 1.150000 Total energy: -870.280783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.280783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.280783 (E_RNA) where: Base-Base interactions energy: -493.874 where: short stacking energy: -215.647 Base-Backbone interact. energy: -1.082 local terms energy: -240.324656 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -62.917 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -871.722298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.722298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.722298 (E_RNA) where: Base-Base interactions energy: -491.586 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.524 local terms energy: -244.612016 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -67.568 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -792.307942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.307942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.907942 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.389 local terms energy: -217.308339 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -45.068 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -742.043440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.043440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643440 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -161.783 Base-Backbone interact. energy: -1.006 local terms energy: -224.574368 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -36.485 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -721.634158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.634158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034158 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.139 local terms energy: -209.265209 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -29.861 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1080.899144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.899144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.899144 (E_RNA) where: Base-Base interactions energy: -640.587 where: short stacking energy: -285.022 Base-Backbone interact. energy: -1.767 local terms energy: -303.544912 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -80.614 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1041.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.469543 (E_RNA) where: Base-Base interactions energy: -620.085 where: short stacking energy: -276.306 Base-Backbone interact. energy: 0.352 local terms energy: -284.736377 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -81.784 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1001.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.633277 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -255.952 Base-Backbone interact. energy: -2.700 local terms energy: -265.064620 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.050000 Total energy: -958.446778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.446778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.646778 (E_RNA) where: Base-Base interactions energy: -549.446 where: short stacking energy: -263.828 Base-Backbone interact. energy: -0.951 local terms energy: -271.249106 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.100000 Total energy: -912.255363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.255363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.455363 (E_RNA) where: Base-Base interactions energy: -532.398 where: short stacking energy: -241.004 Base-Backbone interact. energy: -1.468 local terms energy: -241.590118 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.150000 Total energy: -877.944821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.944821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.944821 (E_RNA) where: Base-Base interactions energy: -502.685 where: short stacking energy: -227.906 Base-Backbone interact. energy: -0.394 local terms energy: -239.865351 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -61.735 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -850.020649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.020649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.820649 (E_RNA) where: Base-Base interactions energy: -479.043 where: short stacking energy: -211.019 Base-Backbone interact. energy: 2.221 local terms energy: -239.998396 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -55.930 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -791.050057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.050057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.850057 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -207.090 Base-Backbone interact. energy: 0.635 local terms energy: -222.823389 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -51.037 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -758.074248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.074248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.674248 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -198.782 Base-Backbone interact. energy: -0.481 local terms energy: -196.359578 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -40.690 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -718.232001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.232001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832001 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.009 local terms energy: -201.821507 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -37.245 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1109.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.258197 (E_RNA) where: Base-Base interactions energy: -667.949 where: short stacking energy: -288.504 Base-Backbone interact. energy: -1.522 local terms energy: -304.787078 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -85.901 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: 149 Temperature: 0.950000 Total energy: -1039.850262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.850262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.050262 (E_RNA) where: Base-Base interactions energy: -617.860 where: short stacking energy: -247.984 Base-Backbone interact. energy: -1.545 local terms energy: -283.645521 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 1.000000 Total energy: -998.862746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.862746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.062746 (E_RNA) where: Base-Base interactions energy: -580.411 where: short stacking energy: -271.270 Base-Backbone interact. energy: 0.498 local terms energy: -282.149839 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 1.050000 Total energy: -946.966348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.966348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.966348 (E_RNA) where: Base-Base interactions energy: -548.403 where: short stacking energy: -255.645 Base-Backbone interact. energy: 1.397 local terms energy: -264.961044 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -78.084 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: 149 Temperature: 1.100000 Total energy: -909.321459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.321459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.721459 (E_RNA) where: Base-Base interactions energy: -511.338 where: short stacking energy: -240.002 Base-Backbone interact. energy: -0.240 local terms energy: -268.143770 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -64.563 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: 149 Temperature: 1.150000 Total energy: -878.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.126751 (E_RNA) where: Base-Base interactions energy: -516.078 where: short stacking energy: -231.920 Base-Backbone interact. energy: -1.085 local terms energy: -225.963666 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -54.665 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -841.492084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.492084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.292084 (E_RNA) where: Base-Base interactions energy: -474.726 where: short stacking energy: -201.104 Base-Backbone interact. energy: -0.463 local terms energy: -233.102666 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -50.624 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: 149 Temperature: 1.250000 Total energy: -774.875350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.875350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.075350 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.367 local terms energy: -227.989574 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -44.436 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -749.243018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.243018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.843018 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -180.053 Base-Backbone interact. energy: -1.191 local terms energy: -202.983986 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.445 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -725.962076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.962076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762076 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -169.157 Base-Backbone interact. energy: 0.605 local terms energy: -198.610733 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -43.384 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1093.485575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.485575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.685575 (E_RNA) where: Base-Base interactions energy: -660.567 where: short stacking energy: -278.246 Base-Backbone interact. energy: 0.258 local terms energy: -296.376900 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 0.950000 Total energy: -1032.426361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.426361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.226361 (E_RNA) where: Base-Base interactions energy: -639.504 where: short stacking energy: -268.011 Base-Backbone interact. energy: -1.226 local terms energy: -258.497175 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -66.856 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1004.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.333685 (E_RNA) where: Base-Base interactions energy: -593.878 where: short stacking energy: -248.545 Base-Backbone interact. energy: -1.449 local terms energy: -274.006634 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -73.804 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: 150 Temperature: 1.050000 Total energy: -948.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.052373 (E_RNA) where: Base-Base interactions energy: -556.147 where: short stacking energy: -259.888 Base-Backbone interact. energy: 0.081 local terms energy: -256.985969 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -68.225 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: 150 Temperature: 1.100000 Total energy: -882.545122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.545122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.545122 (E_RNA) where: Base-Base interactions energy: -488.447 where: short stacking energy: -216.046 Base-Backbone interact. energy: -1.537 local terms energy: -257.560724 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -66.238 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -871.689324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.689324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.289324 (E_RNA) where: Base-Base interactions energy: -485.297 where: short stacking energy: -228.680 Base-Backbone interact. energy: -0.908 local terms energy: -254.084447 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -65.032 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -823.442099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.442099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.642099 (E_RNA) where: Base-Base interactions energy: -459.502 where: short stacking energy: -204.577 Base-Backbone interact. energy: -2.076 local terms energy: -225.064347 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 1.250000 Total energy: -785.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.072217 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -187.016 Base-Backbone interact. energy: 0.937 local terms energy: -225.319496 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -52.715 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -728.382881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.382881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982881 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.942 local terms energy: -207.317896 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -39.349 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -706.690665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290665 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -178.449 Base-Backbone interact. energy: 0.200 local terms energy: -201.840180 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -40.128 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1094.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.995362 (E_RNA) where: Base-Base interactions energy: -663.677 where: short stacking energy: -287.160 Base-Backbone interact. energy: -1.030 local terms energy: -293.287961 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -86.404 Dist. restrs. and SS energy: -136.800 (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: 151 Temperature: 0.950000 Total energy: -1027.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.436867 (E_RNA) where: Base-Base interactions energy: -608.003 where: short stacking energy: -263.944 Base-Backbone interact. energy: -0.902 local terms energy: -281.531825 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -73.297 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1028.591321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.591321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.591321 (E_RNA) where: Base-Base interactions energy: -627.659 where: short stacking energy: -246.459 Base-Backbone interact. energy: 0.569 local terms energy: -266.501634 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -66.364 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: 151 Temperature: 1.050000 Total energy: -905.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.423616 (E_RNA) where: Base-Base interactions energy: -521.146 where: short stacking energy: -240.168 Base-Backbone interact. energy: 0.599 local terms energy: -249.876037 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -69.262 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: 151 Temperature: 1.100000 Total energy: -940.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.491259 (E_RNA) where: Base-Base interactions energy: -553.917 where: short stacking energy: -254.070 Base-Backbone interact. energy: -0.615 local terms energy: -254.959576 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -65.773 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: 151 Temperature: 1.150000 Total energy: -882.831212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.831212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.031212 (E_RNA) where: Base-Base interactions energy: -508.467 where: short stacking energy: -232.774 Base-Backbone interact. energy: -0.186 local terms energy: -237.377962 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: -136.800 (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: 151 Temperature: 1.200000 Total energy: -825.214369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.214369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.214369 (E_RNA) where: Base-Base interactions energy: -461.433 where: short stacking energy: -198.320 Base-Backbone interact. energy: 2.311 local terms energy: -231.091744 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -57.920 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -778.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502156 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -151.567 Base-Backbone interact. energy: -1.069 local terms energy: -227.026879 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -38.773 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -766.024579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.024579 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -179.559 Base-Backbone interact. energy: -0.923 local terms energy: -220.391502 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -687.601594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.601594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401594 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -141.034 Base-Backbone interact. energy: -1.169 local terms energy: -197.496964 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -23.567 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1099.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.556077 (E_RNA) where: Base-Base interactions energy: -657.887 where: short stacking energy: -288.529 Base-Backbone interact. energy: -2.967 local terms energy: -301.702755 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -81.387 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1038.451075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.451075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.451075 (E_RNA) where: Base-Base interactions energy: -611.501 where: short stacking energy: -271.153 Base-Backbone interact. energy: -0.737 local terms energy: -291.213218 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -83.729 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: 152 Temperature: 1.000000 Total energy: -1006.722237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.722237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.922237 (E_RNA) where: Base-Base interactions energy: -592.407 where: short stacking energy: -250.445 Base-Backbone interact. energy: -1.994 local terms energy: -275.520581 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -69.692 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.050000 Total energy: -917.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.378002 (E_RNA) where: Base-Base interactions energy: -518.427 where: short stacking energy: -242.450 Base-Backbone interact. energy: -2.348 local terms energy: -261.603020 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -64.006 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: 152 Temperature: 1.100000 Total energy: -925.602803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.602803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.802803 (E_RNA) where: Base-Base interactions energy: -526.410 where: short stacking energy: -246.093 Base-Backbone interact. energy: 1.374 local terms energy: -263.766516 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.150000 Total energy: -909.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.891391 (E_RNA) where: Base-Base interactions energy: -530.221 where: short stacking energy: -239.520 Base-Backbone interact. energy: -0.234 local terms energy: -242.436417 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -67.899 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -827.925690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.925690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.925690 (E_RNA) where: Base-Base interactions energy: -452.568 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.183 local terms energy: -240.175233 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -56.798 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -758.168264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.968264 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -187.971 Base-Backbone interact. energy: 0.416 local terms energy: -205.828386 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -40.241 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: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -772.499229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.099229 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -189.020 Base-Backbone interact. energy: -0.369 local terms energy: -220.575996 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -57.670 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -703.091819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.091819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291819 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -169.023 Base-Backbone interact. energy: 0.469 local terms energy: -203.088332 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -41.412 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: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1101.118735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.118735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.118735 (E_RNA) where: Base-Base interactions energy: -680.860 where: short stacking energy: -308.171 Base-Backbone interact. energy: -0.771 local terms energy: -284.487107 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -81.367 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: 153 Temperature: 0.950000 Total energy: -1034.779845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.779845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.779845 (E_RNA) where: Base-Base interactions energy: -638.907 where: short stacking energy: -263.461 Base-Backbone interact. energy: -0.087 local terms energy: -260.786540 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -71.275 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1011.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.802225 (E_RNA) where: Base-Base interactions energy: -601.782 where: short stacking energy: -266.708 Base-Backbone interact. energy: -1.778 local terms energy: -273.242226 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -77.182 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: 153 Temperature: 1.050000 Total energy: -914.806361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.806361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.606361 (E_RNA) where: Base-Base interactions energy: -520.052 where: short stacking energy: -254.183 Base-Backbone interact. energy: -0.371 local terms energy: -261.183658 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -72.231 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -876.430319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.430319 (E_RNA) where: Base-Base interactions energy: -485.959 where: short stacking energy: -204.001 Base-Backbone interact. energy: -1.265 local terms energy: -254.206130 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -58.488 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: 153 Temperature: 1.150000 Total energy: -908.323608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.323608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.323608 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -238.590 Base-Backbone interact. energy: -1.229 local terms energy: -258.878682 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -72.415 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -808.456524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.056524 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -204.315 Base-Backbone interact. energy: -1.747 local terms energy: -232.714757 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -57.170 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -776.774344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.774344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.574344 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -193.173 Base-Backbone interact. energy: -1.398 local terms energy: -201.660158 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -51.094 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -757.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.653771 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -183.707 Base-Backbone interact. energy: 0.516 local terms energy: -206.145404 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -45.105 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -742.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.795189 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -165.752 Base-Backbone interact. energy: -1.630 local terms energy: -202.214011 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -33.219 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1100.367751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.367751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.967751 (E_RNA) where: Base-Base interactions energy: -681.237 where: short stacking energy: -291.954 Base-Backbone interact. energy: -1.011 local terms energy: -286.719707 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -80.554 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: 154 Temperature: 0.950000 Total energy: -1052.945556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.945556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.145556 (E_RNA) where: Base-Base interactions energy: -652.005 where: short stacking energy: -284.392 Base-Backbone interact. energy: -2.626 local terms energy: -261.514325 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -136.800 (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: 154 Temperature: 1.000000 Total energy: -1015.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.526164 (E_RNA) where: Base-Base interactions energy: -607.834 where: short stacking energy: -268.112 Base-Backbone interact. energy: -0.515 local terms energy: -270.177657 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: -136.800 (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: 154 Temperature: 1.050000 Total energy: -935.516213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.516213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116213 (E_RNA) where: Base-Base interactions energy: -524.842 where: short stacking energy: -250.307 Base-Backbone interact. energy: -3.214 local terms energy: -276.060185 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -77.787 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -930.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.610597 (E_RNA) where: Base-Base interactions energy: -537.970 where: short stacking energy: -235.399 Base-Backbone interact. energy: -0.778 local terms energy: -258.863382 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -66.401 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: 154 Temperature: 1.150000 Total energy: -893.785385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.785385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.385385 (E_RNA) where: Base-Base interactions energy: -502.911 where: short stacking energy: -221.794 Base-Backbone interact. energy: 0.741 local terms energy: -260.215507 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -70.525 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -821.887416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.887416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.887416 (E_RNA) where: Base-Base interactions energy: -452.188 where: short stacking energy: -201.236 Base-Backbone interact. energy: -1.305 local terms energy: -233.394036 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -54.521 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -793.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.910029 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -188.582 Base-Backbone interact. energy: 3.558 local terms energy: -214.849524 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -44.552 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -767.926131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.926131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.326131 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -187.208 Base-Backbone interact. energy: -1.868 local terms energy: -212.097056 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -46.990 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -756.250911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.250911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.450911 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -170.156 Base-Backbone interact. energy: 0.458 local terms energy: -235.870406 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -40.617 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1080.899557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.899557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.899557 (E_RNA) where: Base-Base interactions energy: -649.839 where: short stacking energy: -286.327 Base-Backbone interact. energy: -1.465 local terms energy: -294.595184 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -80.688 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: 155 Temperature: 0.950000 Total energy: -1066.588586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.588586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.788586 (E_RNA) where: Base-Base interactions energy: -657.073 where: short stacking energy: -261.866 Base-Backbone interact. energy: -1.063 local terms energy: -271.652242 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -74.331 Dist. restrs. and SS energy: -136.800 (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: 155 Temperature: 1.000000 Total energy: -1021.124014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.124014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.124014 (E_RNA) where: Base-Base interactions energy: -588.938 where: short stacking energy: -277.219 Base-Backbone interact. energy: -0.540 local terms energy: -296.646090 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -84.034 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: 155 Temperature: 1.050000 Total energy: -922.748180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.748180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.548180 (E_RNA) where: Base-Base interactions energy: -510.295 where: short stacking energy: -228.518 Base-Backbone interact. energy: -1.202 local terms energy: -278.051456 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -70.341 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: 155 Temperature: 1.100000 Total energy: -932.211032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.211032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.611032 (E_RNA) where: Base-Base interactions energy: -535.749 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.582 local terms energy: -266.279581 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -71.394 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -881.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.980977 (E_RNA) where: Base-Base interactions energy: -495.445 where: short stacking energy: -215.236 Base-Backbone interact. energy: -0.611 local terms energy: -248.925481 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -62.503 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: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -811.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.014103 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -209.421 Base-Backbone interact. energy: 1.907 local terms energy: -240.535411 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -53.015 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -793.733721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.733721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.133721 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -194.358 Base-Backbone interact. energy: -1.200 local terms energy: -228.799788 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -48.080 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -742.500973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300973 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -174.079 Base-Backbone interact. energy: -1.114 local terms energy: -199.852161 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -35.553 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -751.155107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.155107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.955107 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.013 local terms energy: -212.243568 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -43.385 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1091.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.340503 (E_RNA) where: Base-Base interactions energy: -660.458 where: short stacking energy: -289.197 Base-Backbone interact. energy: -0.515 local terms energy: -297.366951 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -85.849 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1030.285595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.285595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.285595 (E_RNA) where: Base-Base interactions energy: -628.106 where: short stacking energy: -252.010 Base-Backbone interact. energy: -2.656 local terms energy: -264.523448 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -65.510 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1028.813816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.813816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.813816 (E_RNA) where: Base-Base interactions energy: -629.120 where: short stacking energy: -286.592 Base-Backbone interact. energy: -1.289 local terms energy: -263.405318 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -78.284 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: 156 Temperature: 1.050000 Total energy: -936.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.523819 (E_RNA) where: Base-Base interactions energy: -534.113 where: short stacking energy: -250.272 Base-Backbone interact. energy: -0.038 local terms energy: -269.372221 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -66.797 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: 156 Temperature: 1.100000 Total energy: -941.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.062544 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -230.966 Base-Backbone interact. energy: -0.721 local terms energy: -263.615226 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -70.889 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -867.990545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.990545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.590545 (E_RNA) where: Base-Base interactions energy: -481.146 where: short stacking energy: -216.355 Base-Backbone interact. energy: -1.294 local terms energy: -254.151367 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -59.684 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -842.186427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.186427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.186427 (E_RNA) where: Base-Base interactions energy: -490.664 where: short stacking energy: -227.503 Base-Backbone interact. energy: -0.267 local terms energy: -216.254929 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -62.862 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -795.652012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.652012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.652012 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.313 local terms energy: -243.430576 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -39.082 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: 156 Temperature: 1.300000 Total energy: -767.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.744256 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.744 local terms energy: -220.538922 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -48.962 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -734.278446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.278446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278446 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -179.395 Base-Backbone interact. energy: -0.637 local terms energy: -196.504657 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -39.360 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1088.015153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.015153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.815153 (E_RNA) where: Base-Base interactions energy: -664.166 where: short stacking energy: -295.488 Base-Backbone interact. energy: -0.621 local terms energy: -290.027980 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -84.107 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1065.250574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.250574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.450574 (E_RNA) where: Base-Base interactions energy: -648.481 where: short stacking energy: -293.261 Base-Backbone interact. energy: -0.785 local terms energy: -279.184783 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -83.666 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1021.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.775246 (E_RNA) where: Base-Base interactions energy: -618.253 where: short stacking energy: -256.680 Base-Backbone interact. energy: -0.985 local terms energy: -267.536793 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -70.746 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: 157 Temperature: 1.050000 Total energy: -919.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.711903 (E_RNA) where: Base-Base interactions energy: -519.946 where: short stacking energy: -248.663 Base-Backbone interact. energy: -0.847 local terms energy: -261.918612 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -75.766 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -941.266062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.266062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.466062 (E_RNA) where: Base-Base interactions energy: -549.558 where: short stacking energy: -234.171 Base-Backbone interact. energy: 3.635 local terms energy: -258.542496 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: -136.800 (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: 157 Temperature: 1.150000 Total energy: -858.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.382747 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -216.456 Base-Backbone interact. energy: -0.241 local terms energy: -235.189172 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: -136.800 (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: 157 Temperature: 1.200000 Total energy: -856.394882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.394882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.194882 (E_RNA) where: Base-Base interactions energy: -475.400 where: short stacking energy: -220.305 Base-Backbone interact. energy: 1.052 local terms energy: -248.846873 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -64.338 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -751.671719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.671719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.471719 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -183.367 Base-Backbone interact. energy: 1.055 local terms energy: -212.250987 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -49.949 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -811.703335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.703335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.503335 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -202.813 Base-Backbone interact. energy: -0.975 local terms energy: -234.130845 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -55.583 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -726.582207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.582207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982207 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -175.853 Base-Backbone interact. energy: 1.184 local terms energy: -219.574507 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -43.108 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1095.187568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.187568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.387568 (E_RNA) where: Base-Base interactions energy: -659.898 where: short stacking energy: -272.713 Base-Backbone interact. energy: -0.704 local terms energy: -297.785630 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -81.152 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1073.649738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.649738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.449738 (E_RNA) where: Base-Base interactions energy: -642.241 where: short stacking energy: -290.305 Base-Backbone interact. energy: -1.963 local terms energy: -296.245578 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -81.334 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: 158 Temperature: 1.000000 Total energy: -1008.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.235023 (E_RNA) where: Base-Base interactions energy: -608.977 where: short stacking energy: -240.397 Base-Backbone interact. energy: 3.434 local terms energy: -265.691178 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: -136.800 (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: 158 Temperature: 1.050000 Total energy: -924.891942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.891942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.891942 (E_RNA) where: Base-Base interactions energy: -520.228 where: short stacking energy: -247.639 Base-Backbone interact. energy: -1.212 local terms energy: -268.452599 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -74.719 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: 158 Temperature: 1.100000 Total energy: -932.873474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.073474 (E_RNA) where: Base-Base interactions energy: -527.889 where: short stacking energy: -247.256 Base-Backbone interact. energy: -0.590 local terms energy: -267.594922 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: -136.800 (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: 158 Temperature: 1.150000 Total energy: -829.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.453317 (E_RNA) where: Base-Base interactions energy: -462.165 where: short stacking energy: -214.968 Base-Backbone interact. energy: -0.000 local terms energy: -236.287961 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -53.749 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -855.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.924819 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -197.155 Base-Backbone interact. energy: -0.931 local terms energy: -244.045906 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -49.545 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -764.129201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.929201 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -180.805 Base-Backbone interact. energy: -2.245 local terms energy: -204.541673 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -37.379 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -738.274655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.274655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074655 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.849 local terms energy: -214.391533 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -39.544 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -767.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.743334 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.413 local terms energy: -208.291525 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -37.531 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: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1096.743116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.743116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.743116 (E_RNA) where: Base-Base interactions energy: -670.498 where: short stacking energy: -280.921 Base-Backbone interact. energy: 0.252 local terms energy: -291.497616 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -77.629 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1072.833605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.833605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.833605 (E_RNA) where: Base-Base interactions energy: -636.641 where: short stacking energy: -269.958 Base-Backbone interact. energy: -0.600 local terms energy: -300.592785 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -90.186 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: 159 Temperature: 1.000000 Total energy: -1028.553023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.553023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.353023 (E_RNA) where: Base-Base interactions energy: -621.823 where: short stacking energy: -253.346 Base-Backbone interact. energy: -1.828 local terms energy: -271.702472 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -71.311 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: 159 Temperature: 1.050000 Total energy: -974.565404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.565404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.565404 (E_RNA) where: Base-Base interactions energy: -574.017 where: short stacking energy: -256.959 Base-Backbone interact. energy: -1.774 local terms energy: -263.774093 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -71.523 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: 159 Temperature: 1.100000 Total energy: -905.597594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.597594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.397594 (E_RNA) where: Base-Base interactions energy: -507.123 where: short stacking energy: -242.760 Base-Backbone interact. energy: -0.912 local terms energy: -264.362678 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -75.554 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: 159 Temperature: 1.150000 Total energy: -852.440199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.440199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.240199 (E_RNA) where: Base-Base interactions energy: -477.116 where: short stacking energy: -226.124 Base-Backbone interact. energy: 1.257 local terms energy: -243.380894 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -60.847 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -884.226014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.226014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.226014 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -217.484 Base-Backbone interact. energy: -0.365 local terms energy: -251.113447 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -65.824 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -749.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.005489 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -198.241 Base-Backbone interact. energy: 0.140 local terms energy: -204.342978 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.433 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -764.598295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.598295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.798295 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -175.271 Base-Backbone interact. energy: -1.409 local terms energy: -224.519675 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -136.800 (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: 159 Temperature: 1.350000 Total energy: -721.027391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.027391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227391 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -179.988 Base-Backbone interact. energy: 5.732 local terms energy: -192.161002 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -45.717 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1120.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.378694 (E_RNA) where: Base-Base interactions energy: -684.013 where: short stacking energy: -298.513 Base-Backbone interact. energy: 0.253 local terms energy: -305.618965 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -82.384 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1059.989009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.989009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.989009 (E_RNA) where: Base-Base interactions energy: -629.223 where: short stacking energy: -274.546 Base-Backbone interact. energy: -0.725 local terms energy: -295.040538 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -79.484 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: 160 Temperature: 1.000000 Total energy: -1052.319032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.319032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.519032 (E_RNA) where: Base-Base interactions energy: -651.650 where: short stacking energy: -262.247 Base-Backbone interact. energy: -1.349 local terms energy: -262.520029 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.050000 Total energy: -982.785870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.785870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.185870 (E_RNA) where: Base-Base interactions energy: -576.433 where: short stacking energy: -263.986 Base-Backbone interact. energy: -1.003 local terms energy: -275.749076 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -77.567 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: 160 Temperature: 1.100000 Total energy: -909.513156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.513156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.513156 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -235.377 Base-Backbone interact. energy: -0.472 local terms energy: -252.310481 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -62.034 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: 160 Temperature: 1.150000 Total energy: -819.229479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.229479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.429479 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -194.242 Base-Backbone interact. energy: -1.466 local terms energy: -244.707043 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.200000 Total energy: -871.381972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.581972 (E_RNA) where: Base-Base interactions energy: -500.277 where: short stacking energy: -222.124 Base-Backbone interact. energy: -1.256 local terms energy: -233.049027 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.250000 Total energy: -760.218784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.218784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.418784 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.582 local terms energy: -236.445718 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -46.585 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -754.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.718787 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -188.302 Base-Backbone interact. energy: 0.372 local terms energy: -212.974939 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -41.883 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -752.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.240133 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -190.125 Base-Backbone interact. energy: 0.831 local terms energy: -193.042962 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -37.111 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1088.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.976877 (E_RNA) where: Base-Base interactions energy: -652.631 where: short stacking energy: -285.581 Base-Backbone interact. energy: -1.567 local terms energy: -297.779124 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: -136.800 (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: 161 Temperature: 0.950000 Total energy: -1052.475200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.475200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.475200 (E_RNA) where: Base-Base interactions energy: -640.979 where: short stacking energy: -270.278 Base-Backbone interact. energy: -1.056 local terms energy: -275.440564 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -81.531 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: 161 Temperature: 1.000000 Total energy: -1023.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.971206 (E_RNA) where: Base-Base interactions energy: -617.681 where: short stacking energy: -256.369 Base-Backbone interact. energy: 1.732 local terms energy: -273.021908 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -63.852 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1010.521559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.521559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.721559 (E_RNA) where: Base-Base interactions energy: -584.891 where: short stacking energy: -265.112 Base-Backbone interact. energy: -0.689 local terms energy: -288.141240 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: -136.800 (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: -919.027293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.027293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.227293 (E_RNA) where: Base-Base interactions energy: -522.559 where: short stacking energy: -242.784 Base-Backbone interact. energy: -0.006 local terms energy: -259.662336 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: -136.800 (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: 161 Temperature: 1.150000 Total energy: -897.163245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.163245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.163245 (E_RNA) where: Base-Base interactions energy: -529.433 where: short stacking energy: -231.341 Base-Backbone interact. energy: 2.209 local terms energy: -234.939808 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -56.393 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -809.067079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.067079 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.971 local terms energy: -229.792195 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -57.047 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -765.124410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.724410 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -193.457 Base-Backbone interact. energy: -1.197 local terms energy: -212.180438 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.890 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -736.694582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.694582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294582 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.016 local terms energy: -209.140202 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -39.462 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -712.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804674 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -172.954 Base-Backbone interact. energy: 1.081 local terms energy: -183.990912 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -40.986 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1083.433057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.433057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.633057 (E_RNA) where: Base-Base interactions energy: -656.525 where: short stacking energy: -274.588 Base-Backbone interact. energy: -1.770 local terms energy: -288.338480 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 0.950000 Total energy: -1060.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.486604 (E_RNA) where: Base-Base interactions energy: -651.584 where: short stacking energy: -273.537 Base-Backbone interact. energy: 0.032 local terms energy: -275.934823 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -80.777 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: 162 Temperature: 1.000000 Total energy: -1004.110067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.110067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.310067 (E_RNA) where: Base-Base interactions energy: -605.983 where: short stacking energy: -251.909 Base-Backbone interact. energy: 0.653 local terms energy: -261.979848 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.050000 Total energy: -974.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.798137 (E_RNA) where: Base-Base interactions energy: -548.257 where: short stacking energy: -241.844 Base-Backbone interact. energy: -1.786 local terms energy: -287.755648 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -77.722 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: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -894.631266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.631266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.831266 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -239.339 Base-Backbone interact. energy: 0.817 local terms energy: -247.247266 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.150000 Total energy: -894.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.375646 (E_RNA) where: Base-Base interactions energy: -512.477 where: short stacking energy: -236.119 Base-Backbone interact. energy: -0.983 local terms energy: -245.915903 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -67.655 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -828.311642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.311642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.511642 (E_RNA) where: Base-Base interactions energy: -471.167 where: short stacking energy: -212.126 Base-Backbone interact. energy: 1.980 local terms energy: -222.324746 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -59.522 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -745.331263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.331263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531263 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.465 local terms energy: -212.170571 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -41.000 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -714.044591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644591 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -184.525 Base-Backbone interact. energy: 1.260 local terms energy: -204.835293 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -40.795 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -708.934363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.934363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734363 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -154.812 Base-Backbone interact. energy: -1.435 local terms energy: -203.493760 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -34.755 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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1082.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.819249 (E_RNA) where: Base-Base interactions energy: -666.411 where: short stacking energy: -288.354 Base-Backbone interact. energy: 0.803 local terms energy: -280.211184 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 0.950000 Total energy: -1048.569369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.569369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.769369 (E_RNA) where: Base-Base interactions energy: -637.092 where: short stacking energy: -279.250 Base-Backbone interact. energy: 0.444 local terms energy: -275.121483 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 1.000000 Total energy: -991.884711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.884711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.684711 (E_RNA) where: Base-Base interactions energy: -573.536 where: short stacking energy: -243.261 Base-Backbone interact. energy: -1.206 local terms energy: -283.942814 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -65.831 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: 163 Temperature: 1.050000 Total energy: -1000.617627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.617627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.617627 (E_RNA) where: Base-Base interactions energy: -585.719 where: short stacking energy: -267.851 Base-Backbone interact. energy: -2.500 local terms energy: -277.398768 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -77.064 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: 163 Temperature: 1.100000 Total energy: -908.560013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.560013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.560013 (E_RNA) where: Base-Base interactions energy: -530.380 where: short stacking energy: -249.733 Base-Backbone interact. energy: 0.154 local terms energy: -243.334777 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -65.873 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: 163 Temperature: 1.150000 Total energy: -854.526475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.526475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.726475 (E_RNA) where: Base-Base interactions energy: -467.730 where: short stacking energy: -220.244 Base-Backbone interact. energy: -1.555 local terms energy: -248.441770 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 1.200000 Total energy: -868.754364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.754364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.154364 (E_RNA) where: Base-Base interactions energy: -474.512 where: short stacking energy: -212.703 Base-Backbone interact. energy: 0.159 local terms energy: -264.800967 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -63.400 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -794.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.719014 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.916 local terms energy: -232.911012 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -53.065 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -741.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176649 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.952 local terms energy: -204.749611 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 1.350000 Total energy: -720.729607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.729607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529607 (E_RNA) where: Base-Base interactions energy: -382.991 where: short stacking energy: -160.689 Base-Backbone interact. energy: 2.129 local terms energy: -206.667574 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -47.332 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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1083.249099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.049099 (E_RNA) where: Base-Base interactions energy: -650.564 where: short stacking energy: -295.870 Base-Backbone interact. energy: 0.716 local terms energy: -300.200708 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -89.352 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1042.645080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.645080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.645080 (E_RNA) where: Base-Base interactions energy: -631.870 where: short stacking energy: -273.073 Base-Backbone interact. energy: -0.501 local terms energy: -275.273549 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -80.975 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: 164 Temperature: 1.000000 Total energy: -1007.313185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.313185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.513185 (E_RNA) where: Base-Base interactions energy: -584.454 where: short stacking energy: -272.931 Base-Backbone interact. energy: -1.543 local terms energy: -284.515885 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -81.176 Dist. restrs. and SS energy: -136.800 (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: 164 Temperature: 1.050000 Total energy: -988.571417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.571417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.771417 (E_RNA) where: Base-Base interactions energy: -596.098 where: short stacking energy: -265.431 Base-Backbone interact. energy: 8.851 local terms energy: -264.523863 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -74.666 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -883.024889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.024889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.024889 (E_RNA) where: Base-Base interactions energy: -486.094 where: short stacking energy: -223.885 Base-Backbone interact. energy: 0.020 local terms energy: -261.951360 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -68.346 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -858.898107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.698107 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -223.811 Base-Backbone interact. energy: 0.295 local terms energy: -241.016413 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -60.023 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -889.867241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.867241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.467241 (E_RNA) where: Base-Base interactions energy: -509.733 where: short stacking energy: -224.667 Base-Backbone interact. energy: 0.030 local terms energy: -248.763798 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -66.099 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -758.980675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.980675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.180675 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -166.064 Base-Backbone interact. energy: 0.682 local terms energy: -222.338762 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -37.242 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -772.827400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.827400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.827400 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -196.948 Base-Backbone interact. energy: 0.961 local terms energy: -215.070534 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -51.857 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -728.037696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.037696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637696 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -164.677 Base-Backbone interact. energy: -1.776 local terms energy: -215.077678 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -27.273 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1085.740476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.740476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.740476 (E_RNA) where: Base-Base interactions energy: -659.266 where: short stacking energy: -283.009 Base-Backbone interact. energy: -0.364 local terms energy: -291.109987 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -86.333 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1062.562286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.562286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.762286 (E_RNA) where: Base-Base interactions energy: -638.502 where: short stacking energy: -265.969 Base-Backbone interact. energy: -0.592 local terms energy: -286.667734 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 1.000000 Total energy: -1038.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.382529 (E_RNA) where: Base-Base interactions energy: -615.557 where: short stacking energy: -268.554 Base-Backbone interact. energy: -1.790 local terms energy: -286.035899 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -85.016 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: 165 Temperature: 1.050000 Total energy: -966.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.379749 (E_RNA) where: Base-Base interactions energy: -584.444 where: short stacking energy: -235.371 Base-Backbone interact. energy: 1.343 local terms energy: -246.278684 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 1.100000 Total energy: -942.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.406989 (E_RNA) where: Base-Base interactions energy: -544.086 where: short stacking energy: -246.698 Base-Backbone interact. energy: -1.045 local terms energy: -262.275433 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -73.931 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -914.338662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.338662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.138662 (E_RNA) where: Base-Base interactions energy: -507.107 where: short stacking energy: -227.014 Base-Backbone interact. energy: 1.029 local terms energy: -275.060310 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -68.431 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: 165 Temperature: 1.200000 Total energy: -859.340773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.140773 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -214.156 Base-Backbone interact. energy: -0.814 local terms energy: -254.904437 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -65.913 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -788.177244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.177244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377244 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -195.731 Base-Backbone interact. energy: -0.851 local terms energy: -211.399207 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 1.300000 Total energy: -742.884541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.884541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884541 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.042 local terms energy: -211.437857 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -33.911 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -668.003526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.003526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803526 (E_RNA) where: Base-Base interactions energy: -368.574 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.863 local terms energy: -183.366587 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -30.467 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1075.443819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.443819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.643819 (E_RNA) where: Base-Base interactions energy: -670.951 where: short stacking energy: -290.272 Base-Backbone interact. energy: -0.898 local terms energy: -266.794204 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -78.330 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1062.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.916151 (E_RNA) where: Base-Base interactions energy: -645.267 where: short stacking energy: -268.468 Base-Backbone interact. energy: 0.869 local terms energy: -281.518582 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: -136.800 (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: 166 Temperature: 1.000000 Total energy: -1039.820508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.820508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.020508 (E_RNA) where: Base-Base interactions energy: -624.096 where: short stacking energy: -271.736 Base-Backbone interact. energy: -0.470 local terms energy: -278.454389 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: -136.800 (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: 166 Temperature: 1.050000 Total energy: -958.083906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.083906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.083906 (E_RNA) where: Base-Base interactions energy: -561.692 where: short stacking energy: -249.507 Base-Backbone interact. energy: -1.757 local terms energy: -259.634672 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -70.870 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: 166 Temperature: 1.100000 Total energy: -926.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.241726 (E_RNA) where: Base-Base interactions energy: -535.042 where: short stacking energy: -233.106 Base-Backbone interact. energy: -2.023 local terms energy: -256.176565 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -66.466 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: 166 Temperature: 1.150000 Total energy: -922.199491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.199491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.399491 (E_RNA) where: Base-Base interactions energy: -521.449 where: short stacking energy: -238.748 Base-Backbone interact. energy: 0.226 local terms energy: -264.176685 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -72.758 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -855.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.629934 (E_RNA) where: Base-Base interactions energy: -481.638 where: short stacking energy: -195.859 Base-Backbone interact. energy: -0.672 local terms energy: -238.319450 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -48.813 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -774.799848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.799848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.599848 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -180.897 Base-Backbone interact. energy: -1.484 local terms energy: -208.319291 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.166 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -744.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838863 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -177.661 Base-Backbone interact. energy: 2.233 local terms energy: -210.050842 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -39.518 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -700.704416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.704416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104416 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.750 local terms energy: -186.560761 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -42.238 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1066.520358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.520358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.720358 (E_RNA) where: Base-Base interactions energy: -648.539 where: short stacking energy: -286.471 Base-Backbone interact. energy: -0.776 local terms energy: -280.405289 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: -136.800 (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: 167 Temperature: 0.950000 Total energy: -1073.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.213105 (E_RNA) where: Base-Base interactions energy: -647.312 where: short stacking energy: -288.496 Base-Backbone interact. energy: -0.893 local terms energy: -290.008688 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -78.035 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: 167 Temperature: 1.000000 Total energy: -1016.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.401135 (E_RNA) where: Base-Base interactions energy: -594.332 where: short stacking energy: -263.466 Base-Backbone interact. energy: 0.007 local terms energy: -287.076512 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -78.315 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: 167 Temperature: 1.050000 Total energy: -973.567451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.567451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.767451 (E_RNA) where: Base-Base interactions energy: -593.075 where: short stacking energy: -257.293 Base-Backbone interact. energy: 1.668 local terms energy: -245.360220 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: -136.800 (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: 167 Temperature: 1.100000 Total energy: -929.597388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.597388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.197388 (E_RNA) where: Base-Base interactions energy: -548.849 where: short stacking energy: -244.004 Base-Backbone interact. energy: -1.368 local terms energy: -247.979993 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -67.999 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: 167 Temperature: 1.150000 Total energy: -925.638971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.638971 (E_RNA) where: Base-Base interactions energy: -564.252 where: short stacking energy: -252.004 Base-Backbone interact. energy: -0.349 local terms energy: -226.038139 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -68.754 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -867.303154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.303154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.503154 (E_RNA) where: Base-Base interactions energy: -497.058 where: short stacking energy: -198.247 Base-Backbone interact. energy: 0.754 local terms energy: -234.199240 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: -136.800 (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: 167 Temperature: 1.250000 Total energy: -766.133065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.133065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933065 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -190.486 Base-Backbone interact. energy: 1.558 local terms energy: -199.625810 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.778 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -746.255314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.255314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255314 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -174.103 Base-Backbone interact. energy: 8.916 local terms energy: -207.112707 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -32.931 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -702.067614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867614 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -180.724 Base-Backbone interact. energy: -1.129 local terms energy: -203.148531 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -39.064 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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1077.923447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.923447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.123447 (E_RNA) where: Base-Base interactions energy: -633.467 where: short stacking energy: -270.497 Base-Backbone interact. energy: 0.543 local terms energy: -308.199696 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -81.228 Dist. restrs. and SS energy: -136.800 (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: 168 Temperature: 0.950000 Total energy: -1046.293683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.293683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.493683 (E_RNA) where: Base-Base interactions energy: -629.639 where: short stacking energy: -260.361 Base-Backbone interact. energy: -0.899 local terms energy: -278.956465 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -136.800 (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: 168 Temperature: 1.000000 Total energy: -1020.247201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.247201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.247201 (E_RNA) where: Base-Base interactions energy: -629.736 where: short stacking energy: -266.454 Base-Backbone interact. energy: -0.218 local terms energy: -255.293388 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -69.241 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: 168 Temperature: 1.050000 Total energy: -989.237360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.237360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.037360 (E_RNA) where: Base-Base interactions energy: -593.070 where: short stacking energy: -248.799 Base-Backbone interact. energy: 0.489 local terms energy: -263.456640 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -70.653 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: 168 Temperature: 1.100000 Total energy: -951.148826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.148826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.148826 (E_RNA) where: Base-Base interactions energy: -560.070 where: short stacking energy: -244.952 Base-Backbone interact. energy: 1.755 local terms energy: -257.833995 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.104 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -897.835474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.835474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.235474 (E_RNA) where: Base-Base interactions energy: -514.594 where: short stacking energy: -236.477 Base-Backbone interact. energy: -0.663 local terms energy: -252.978440 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -65.232 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -838.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.081624 (E_RNA) where: Base-Base interactions energy: -472.355 where: short stacking energy: -200.788 Base-Backbone interact. energy: -2.131 local terms energy: -228.596391 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -56.121 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -774.613871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.613871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.813871 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -175.790 Base-Backbone interact. energy: -1.443 local terms energy: -237.892709 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -730.720795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.720795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320795 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -167.351 Base-Backbone interact. energy: 1.397 local terms energy: -213.640465 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -37.212 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -697.195554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195554 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -170.285 Base-Backbone interact. energy: -1.359 local terms energy: -195.734840 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -44.715 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1079.003731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.003731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.203731 (E_RNA) where: Base-Base interactions energy: -662.210 where: short stacking energy: -288.262 Base-Backbone interact. energy: -1.711 local terms energy: -278.282692 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -85.485 Dist. restrs. and SS energy: -136.800 (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: 169 Temperature: 0.950000 Total energy: -1046.676635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.676635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.876635 (E_RNA) where: Base-Base interactions energy: -639.593 where: short stacking energy: -249.536 Base-Backbone interact. energy: -0.716 local terms energy: -269.568199 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: -136.800 (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: 169 Temperature: 1.000000 Total energy: -1028.688765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.688765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.688765 (E_RNA) where: Base-Base interactions energy: -606.789 where: short stacking energy: -245.231 Base-Backbone interact. energy: -0.733 local terms energy: -286.166397 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -72.981 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: 169 Temperature: 1.050000 Total energy: -961.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.201795 (E_RNA) where: Base-Base interactions energy: -557.087 where: short stacking energy: -225.227 Base-Backbone interact. energy: 0.738 local terms energy: -271.853417 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -62.036 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: 169 Temperature: 1.100000 Total energy: -952.586860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.586860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.386860 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -250.688 Base-Backbone interact. energy: -2.019 local terms energy: -268.554076 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -74.280 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: 169 Temperature: 1.150000 Total energy: -927.611085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.611085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.611085 (E_RNA) where: Base-Base interactions energy: -524.069 where: short stacking energy: -258.221 Base-Backbone interact. energy: -0.571 local terms energy: -267.971338 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -80.163 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -840.684410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.684410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.884410 (E_RNA) where: Base-Base interactions energy: -484.104 where: short stacking energy: -217.590 Base-Backbone interact. energy: 0.623 local terms energy: -220.402568 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -136.800 (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: 169 Temperature: 1.250000 Total energy: -799.490348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.490348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.090348 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -200.534 Base-Backbone interact. energy: -1.448 local terms energy: -230.666014 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -46.110 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -753.801117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.401117 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -185.165 Base-Backbone interact. energy: -1.789 local terms energy: -209.791340 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -42.451 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -707.249946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.249946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649946 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -177.220 Base-Backbone interact. energy: -1.004 local terms energy: -194.256086 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -32.705 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1096.508709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.508709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.708709 (E_RNA) where: Base-Base interactions energy: -665.800 where: short stacking energy: -283.121 Base-Backbone interact. energy: -1.661 local terms energy: -292.247501 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 0.950000 Total energy: -1057.970088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.970088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.170088 (E_RNA) where: Base-Base interactions energy: -617.381 where: short stacking energy: -254.333 Base-Backbone interact. energy: -1.284 local terms energy: -302.505718 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -78.457 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 1.000000 Total energy: -1012.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.810524 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -255.126 Base-Backbone interact. energy: 0.291 local terms energy: -270.989148 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -75.375 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: 170 Temperature: 1.050000 Total energy: -974.430402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.430402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.230402 (E_RNA) where: Base-Base interactions energy: -584.930 where: short stacking energy: -243.079 Base-Backbone interact. energy: -2.939 local terms energy: -253.361763 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -64.013 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -930.657598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.657598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.857598 (E_RNA) where: Base-Base interactions energy: -538.107 where: short stacking energy: -238.367 Base-Backbone interact. energy: -1.804 local terms energy: -253.946144 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 1.150000 Total energy: -892.822616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.822616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.022616 (E_RNA) where: Base-Base interactions energy: -516.278 where: short stacking energy: -227.385 Base-Backbone interact. energy: -1.973 local terms energy: -246.771052 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -58.451 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -860.064467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.064467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.464467 (E_RNA) where: Base-Base interactions energy: -488.768 where: short stacking energy: -224.515 Base-Backbone interact. energy: 0.591 local terms energy: -242.287298 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -64.024 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -755.815229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.815229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.815229 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -178.343 Base-Backbone interact. energy: -1.215 local terms energy: -205.298391 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -43.289 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -752.875632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.875632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675632 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.356 local terms energy: -214.347358 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -40.634 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -691.940086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.940086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340086 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.296 local terms energy: -191.295994 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -30.702 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1077.486215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.486215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.686215 (E_RNA) where: Base-Base interactions energy: -668.053 where: short stacking energy: -274.577 Base-Backbone interact. energy: -2.078 local terms energy: -270.554973 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -74.170 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1041.282291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.282291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.482291 (E_RNA) where: Base-Base interactions energy: -615.321 where: short stacking energy: -265.738 Base-Backbone interact. energy: -0.882 local terms energy: -288.279963 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -76.219 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1030.691122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.491122 (E_RNA) where: Base-Base interactions energy: -616.686 where: short stacking energy: -271.440 Base-Backbone interact. energy: 1.292 local terms energy: -282.097061 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -81.368 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: 171 Temperature: 1.050000 Total energy: -978.744222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.744222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.744222 (E_RNA) where: Base-Base interactions energy: -582.031 where: short stacking energy: -244.515 Base-Backbone interact. energy: -1.548 local terms energy: -260.165032 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -59.855 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: 171 Temperature: 1.100000 Total energy: -918.112343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.112343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.312343 (E_RNA) where: Base-Base interactions energy: -525.602 where: short stacking energy: -230.358 Base-Backbone interact. energy: -1.422 local terms energy: -254.288271 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 1.150000 Total energy: -868.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.608031 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -216.577 Base-Backbone interact. energy: -1.548 local terms energy: -243.406796 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 1.200000 Total energy: -878.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.949567 (E_RNA) where: Base-Base interactions energy: -513.416 where: short stacking energy: -220.313 Base-Backbone interact. energy: 5.060 local terms energy: -236.593572 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -58.566 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -804.828146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.828146 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.356 local terms energy: -223.802522 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -42.073 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -744.007394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807394 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -175.151 Base-Backbone interact. energy: -1.193 local terms energy: -194.144749 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -32.683 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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -705.521939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721939 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.704 local terms energy: -202.050844 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -34.282 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1090.779393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.779393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.779393 (E_RNA) where: Base-Base interactions energy: -655.002 where: short stacking energy: -260.507 Base-Backbone interact. energy: -2.890 local terms energy: -297.886714 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -77.233 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: 172 Temperature: 0.950000 Total energy: -1044.499359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.499359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.699359 (E_RNA) where: Base-Base interactions energy: -624.913 where: short stacking energy: -274.115 Base-Backbone interact. energy: -0.402 local terms energy: -282.383735 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -82.928 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.000000 Total energy: -1042.224627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.224627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.424627 (E_RNA) where: Base-Base interactions energy: -626.943 where: short stacking energy: -262.977 Base-Backbone interact. energy: 0.318 local terms energy: -278.799857 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.050000 Total energy: -959.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.186244 (E_RNA) where: Base-Base interactions energy: -564.386 where: short stacking energy: -238.689 Base-Backbone interact. energy: -3.686 local terms energy: -255.113528 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.100000 Total energy: -936.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.763490 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -221.667 Base-Backbone interact. energy: 2.033 local terms energy: -256.451033 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -67.491 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: 172 Temperature: 1.150000 Total energy: -890.995310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.995310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995310 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -234.142 Base-Backbone interact. energy: -1.388 local terms energy: -245.014180 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -63.565 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -880.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.083284 (E_RNA) where: Base-Base interactions energy: -525.142 where: short stacking energy: -221.221 Base-Backbone interact. energy: -0.152 local terms energy: -218.789109 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.250000 Total energy: -824.237987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.237987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.037987 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -202.053 Base-Backbone interact. energy: -0.936 local terms energy: -229.072823 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -55.088 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -714.276522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.276522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076522 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.810 local terms energy: -196.987164 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -38.117 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -699.288567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.288567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288567 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -167.033 Base-Backbone interact. energy: -1.583 local terms energy: -183.370971 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -27.104 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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1075.510307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.510307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.510307 (E_RNA) where: Base-Base interactions energy: -648.224 where: short stacking energy: -282.007 Base-Backbone interact. energy: -0.279 local terms energy: -292.007419 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -85.977 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1050.847166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.847166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.847166 (E_RNA) where: Base-Base interactions energy: -633.469 where: short stacking energy: -266.911 Base-Backbone interact. energy: 0.040 local terms energy: -282.418844 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -77.968 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1038.910529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.910529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.110529 (E_RNA) where: Base-Base interactions energy: -629.844 where: short stacking energy: -270.579 Base-Backbone interact. energy: 0.020 local terms energy: -272.286844 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 1.050000 Total energy: -959.782543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.782543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.582543 (E_RNA) where: Base-Base interactions energy: -549.253 where: short stacking energy: -255.999 Base-Backbone interact. energy: -0.975 local terms energy: -276.354472 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -80.683 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: 173 Temperature: 1.100000 Total energy: -894.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.602817 (E_RNA) where: Base-Base interactions energy: -525.041 where: short stacking energy: -225.621 Base-Backbone interact. energy: -1.650 local terms energy: -232.912070 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -64.228 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -911.603321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.603321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.803321 (E_RNA) where: Base-Base interactions energy: -531.519 where: short stacking energy: -231.453 Base-Backbone interact. energy: -1.617 local terms energy: -241.667310 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 1.200000 Total energy: -855.873630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.873630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273630 (E_RNA) where: Base-Base interactions energy: -482.703 where: short stacking energy: -222.460 Base-Backbone interact. energy: -0.361 local terms energy: -243.209244 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -59.086 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -853.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.573563 (E_RNA) where: Base-Base interactions energy: -488.332 where: short stacking energy: -214.870 Base-Backbone interact. energy: -1.478 local terms energy: -228.763384 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -63.589 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: 173 Temperature: 1.300000 Total energy: -721.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535391 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -178.821 Base-Backbone interact. energy: 2.433 local terms energy: -213.526202 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -35.551 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -712.974669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.974669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774669 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.724 local terms energy: -178.860299 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.388 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1084.504959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.504959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.704959 (E_RNA) where: Base-Base interactions energy: -643.662 where: short stacking energy: -276.204 Base-Backbone interact. energy: -0.773 local terms energy: -303.269980 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -136.800 (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: 174 Temperature: 0.950000 Total energy: -1049.151434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.151434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.151434 (E_RNA) where: Base-Base interactions energy: -643.028 where: short stacking energy: -269.855 Base-Backbone interact. energy: -1.125 local terms energy: -269.997838 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -76.382 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1045.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.330689 (E_RNA) where: Base-Base interactions energy: -639.222 where: short stacking energy: -271.610 Base-Backbone interact. energy: -0.530 local terms energy: -268.578336 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -78.105 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -962.330391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.330391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.130391 (E_RNA) where: Base-Base interactions energy: -538.376 where: short stacking energy: -252.374 Base-Backbone interact. energy: -0.354 local terms energy: -290.400608 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -72.429 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -930.756845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.756845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.556845 (E_RNA) where: Base-Base interactions energy: -535.344 where: short stacking energy: -231.590 Base-Backbone interact. energy: 0.271 local terms energy: -262.484354 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -67.910 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -902.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.990283 (E_RNA) where: Base-Base interactions energy: -533.159 where: short stacking energy: -200.027 Base-Backbone interact. energy: -2.343 local terms energy: -230.488759 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -46.504 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -894.686024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.686024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486024 (E_RNA) where: Base-Base interactions energy: -513.879 where: short stacking energy: -223.687 Base-Backbone interact. energy: -1.446 local terms energy: -246.161446 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -61.551 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -813.521827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.521827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.521827 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -198.660 Base-Backbone interact. energy: -1.481 local terms energy: -216.999986 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -53.807 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -721.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532523 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -152.129 Base-Backbone interact. energy: -1.026 local terms energy: -202.439221 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -33.705 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -680.263651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.263651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663651 (E_RNA) where: Base-Base interactions energy: -368.786 where: short stacking energy: -163.980 Base-Backbone interact. energy: -3.915 local terms energy: -186.962511 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -29.291 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1079.444419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.444419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.644419 (E_RNA) where: Base-Base interactions energy: -640.386 where: short stacking energy: -299.675 Base-Backbone interact. energy: 0.287 local terms energy: -302.545430 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 0.950000 Total energy: -1068.177231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.177231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.977231 (E_RNA) where: Base-Base interactions energy: -647.363 where: short stacking energy: -273.536 Base-Backbone interact. energy: -1.483 local terms energy: -286.130928 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -83.855 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: 175 Temperature: 1.000000 Total energy: -1028.774566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.774566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.374566 (E_RNA) where: Base-Base interactions energy: -613.388 where: short stacking energy: -253.340 Base-Backbone interact. energy: -2.072 local terms energy: -281.913894 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -76.595 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -952.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.690219 (E_RNA) where: Base-Base interactions energy: -539.081 where: short stacking energy: -248.861 Base-Backbone interact. energy: -0.944 local terms energy: -275.665555 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 1.100000 Total energy: -910.017472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.017472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.817472 (E_RNA) where: Base-Base interactions energy: -507.738 where: short stacking energy: -218.464 Base-Backbone interact. energy: -0.445 local terms energy: -268.634589 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -64.683 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: 175 Temperature: 1.150000 Total energy: -939.164587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.164587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.764587 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -213.250 Base-Backbone interact. energy: -1.020 local terms energy: -264.448210 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -61.762 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -853.980923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.980923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.780923 (E_RNA) where: Base-Base interactions energy: -485.789 where: short stacking energy: -211.476 Base-Backbone interact. energy: -0.751 local terms energy: -234.241886 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -50.373 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -802.513739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.513739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.713739 (E_RNA) where: Base-Base interactions energy: -451.008 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.821 local terms energy: -213.885376 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 1.300000 Total energy: -705.621374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.621374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021374 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -177.009 Base-Backbone interact. energy: 0.817 local terms energy: -193.924893 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -40.145 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -723.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165967 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.880 local terms energy: -207.438605 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -38.165 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1079.010510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.010510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.010510 (E_RNA) where: Base-Base interactions energy: -664.245 where: short stacking energy: -283.528 Base-Backbone interact. energy: 0.260 local terms energy: -280.025940 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -78.599 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: 176 Temperature: 0.950000 Total energy: -1048.512099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.512099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.712099 (E_RNA) where: Base-Base interactions energy: -629.146 where: short stacking energy: -278.813 Base-Backbone interact. energy: -0.392 local terms energy: -282.173923 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: -136.800 (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: 176 Temperature: 1.000000 Total energy: -1021.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.910586 (E_RNA) where: Base-Base interactions energy: -605.037 where: short stacking energy: -261.654 Base-Backbone interact. energy: -0.508 local terms energy: -279.365717 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: -136.800 (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: 176 Temperature: 1.050000 Total energy: -973.079068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.079068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.279068 (E_RNA) where: Base-Base interactions energy: -573.865 where: short stacking energy: -260.777 Base-Backbone interact. energy: 0.656 local terms energy: -263.069884 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: -136.800 (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: 176 Temperature: 1.100000 Total energy: -941.683959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.683959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.283959 (E_RNA) where: Base-Base interactions energy: -548.874 where: short stacking energy: -209.303 Base-Backbone interact. energy: -0.356 local terms energy: -261.054308 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -58.341 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: 176 Temperature: 1.150000 Total energy: -862.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.217020 (E_RNA) where: Base-Base interactions energy: -486.602 where: short stacking energy: -235.614 Base-Backbone interact. energy: -0.938 local terms energy: -239.677528 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -70.211 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -853.427104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.427104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.627104 (E_RNA) where: Base-Base interactions energy: -468.291 where: short stacking energy: -206.974 Base-Backbone interact. energy: -1.399 local terms energy: -246.936882 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -54.949 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -825.498956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.498956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.498956 (E_RNA) where: Base-Base interactions energy: -473.926 where: short stacking energy: -199.494 Base-Backbone interact. energy: -2.282 local terms energy: -214.290595 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -52.046 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -731.791192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.791192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.191192 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -179.561 Base-Backbone interact. energy: -0.470 local terms energy: -205.364388 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -50.855 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -719.033563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.033563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233563 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.130 local terms energy: -200.458549 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: -136.800 (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: 177 Temperature: 0.900000 Total energy: -1086.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.850645 (E_RNA) where: Base-Base interactions energy: -654.128 where: short stacking energy: -280.125 Base-Backbone interact. energy: -0.330 local terms energy: -297.393404 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -75.811 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: 177 Temperature: 0.950000 Total energy: -1044.410423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.410423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.210423 (E_RNA) where: Base-Base interactions energy: -626.738 where: short stacking energy: -273.971 Base-Backbone interact. energy: -0.676 local terms energy: -283.796895 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -76.494 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: 177 Temperature: 1.000000 Total energy: -1030.815785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.815785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.015785 (E_RNA) where: Base-Base interactions energy: -611.878 where: short stacking energy: -263.241 Base-Backbone interact. energy: -0.621 local terms energy: -281.516395 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -80.079 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -965.679588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.679588 (E_RNA) where: Base-Base interactions energy: -551.601 where: short stacking energy: -236.189 Base-Backbone interact. energy: -0.506 local terms energy: -278.573359 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -70.734 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: 177 Temperature: 1.100000 Total energy: -953.318258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.318258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.118258 (E_RNA) where: Base-Base interactions energy: -573.817 where: short stacking energy: -233.784 Base-Backbone interact. energy: 2.075 local terms energy: -248.375702 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -67.691 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: 177 Temperature: 1.150000 Total energy: -894.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.837837 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -223.296 Base-Backbone interact. energy: 1.402 local terms energy: -273.056260 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -63.346 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -865.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.710569 (E_RNA) where: Base-Base interactions energy: -495.124 where: short stacking energy: -226.943 Base-Backbone interact. energy: -1.712 local terms energy: -233.874307 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -61.494 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -817.379386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.379386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.179386 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -207.233 Base-Backbone interact. energy: -2.230 local terms energy: -224.992930 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -50.968 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -716.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432172 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.754 local terms energy: -204.175488 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -37.521 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -732.175699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.175699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975699 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -170.476 Base-Backbone interact. energy: -1.218 local terms energy: -198.103919 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -44.621 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1119.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.764335 (E_RNA) where: Base-Base interactions energy: -687.031 where: short stacking energy: -292.499 Base-Backbone interact. energy: -0.809 local terms energy: -296.924560 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -87.205 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: 178 Temperature: 0.950000 Total energy: -1050.279207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.279207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.279207 (E_RNA) where: Base-Base interactions energy: -621.726 where: short stacking energy: -284.303 Base-Backbone interact. energy: -2.476 local terms energy: -291.077655 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -86.331 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: 178 Temperature: 1.000000 Total energy: -1043.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.111639 (E_RNA) where: Base-Base interactions energy: -616.313 where: short stacking energy: -264.549 Base-Backbone interact. energy: -0.163 local terms energy: -290.636152 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: -136.800 (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: 178 Temperature: 1.050000 Total energy: -955.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.982929 (E_RNA) where: Base-Base interactions energy: -561.510 where: short stacking energy: -261.499 Base-Backbone interact. energy: -1.181 local terms energy: -259.291842 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -66.106 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: 178 Temperature: 1.100000 Total energy: -953.368013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.368013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.568013 (E_RNA) where: Base-Base interactions energy: -569.447 where: short stacking energy: -246.843 Base-Backbone interact. energy: 3.025 local terms energy: -250.145869 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: -136.800 (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: 178 Temperature: 1.150000 Total energy: -897.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.694709 (E_RNA) where: Base-Base interactions energy: -513.077 where: short stacking energy: -228.173 Base-Backbone interact. energy: -1.612 local terms energy: -250.006348 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -66.030 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: 178 Temperature: 1.200000 Total energy: -829.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.675765 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -196.635 Base-Backbone interact. energy: -1.198 local terms energy: -235.578734 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -834.832661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.832661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.632661 (E_RNA) where: Base-Base interactions energy: -463.250 where: short stacking energy: -195.613 Base-Backbone interact. energy: -0.621 local terms energy: -237.761647 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -52.172 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -749.779667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.179667 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -180.927 Base-Backbone interact. energy: -0.916 local terms energy: -206.779066 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -41.507 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -734.766937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.766937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966937 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -188.113 Base-Backbone interact. energy: 1.771 local terms energy: -216.859656 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -42.848 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1113.370749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.370749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.170749 (E_RNA) where: Base-Base interactions energy: -675.580 where: short stacking energy: -287.047 Base-Backbone interact. energy: 0.220 local terms energy: -304.811188 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -85.926 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: 179 Temperature: 0.950000 Total energy: -1048.151916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.151916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.351916 (E_RNA) where: Base-Base interactions energy: -619.939 where: short stacking energy: -266.107 Base-Backbone interact. energy: -1.333 local terms energy: -290.080182 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: -136.800 (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: 179 Temperature: 1.000000 Total energy: -1051.229170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.229170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.429170 (E_RNA) where: Base-Base interactions energy: -630.397 where: short stacking energy: -259.788 Base-Backbone interact. energy: -1.153 local terms energy: -282.879257 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -81.125 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: 179 Temperature: 1.050000 Total energy: -1001.737222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.737222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.937222 (E_RNA) where: Base-Base interactions energy: -598.534 where: short stacking energy: -248.587 Base-Backbone interact. energy: -1.857 local terms energy: -264.546719 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: -136.800 (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: 179 Temperature: 1.100000 Total energy: -939.994877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.994877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.394877 (E_RNA) where: Base-Base interactions energy: -535.657 where: short stacking energy: -250.482 Base-Backbone interact. energy: -0.919 local terms energy: -273.818490 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -71.521 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -898.237202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.437202 (E_RNA) where: Base-Base interactions energy: -513.486 where: short stacking energy: -220.103 Base-Backbone interact. energy: -1.056 local terms energy: -246.895122 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: -136.800 (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: 179 Temperature: 1.200000 Total energy: -834.238550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.238550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.638550 (E_RNA) where: Base-Base interactions energy: -458.686 where: short stacking energy: -211.417 Base-Backbone interact. energy: -3.255 local terms energy: -242.697466 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -53.565 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -849.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.966573 (E_RNA) where: Base-Base interactions energy: -483.357 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.433 local terms energy: -232.175854 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -58.002 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -754.809266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.809266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.409266 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -179.388 Base-Backbone interact. energy: -1.258 local terms energy: -206.170019 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -44.596 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -700.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517465 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -174.875 Base-Backbone interact. energy: -1.057 local terms energy: -186.397385 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -37.498 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: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1109.283405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.283405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.483405 (E_RNA) where: Base-Base interactions energy: -681.052 where: short stacking energy: -271.729 Base-Backbone interact. energy: -1.070 local terms energy: -290.361711 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 0.950000 Total energy: -1048.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.819076 (E_RNA) where: Base-Base interactions energy: -618.939 where: short stacking energy: -290.104 Base-Backbone interact. energy: -0.824 local terms energy: -292.055935 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.000000 Total energy: -1028.045766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.045766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.245766 (E_RNA) where: Base-Base interactions energy: -603.482 where: short stacking energy: -250.804 Base-Backbone interact. energy: -0.880 local terms energy: -286.884391 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.050000 Total energy: -993.248224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.248224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.448224 (E_RNA) where: Base-Base interactions energy: -605.584 where: short stacking energy: -254.426 Base-Backbone interact. energy: 0.203 local terms energy: -251.066862 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.100000 Total energy: -949.869093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.869093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.069093 (E_RNA) where: Base-Base interactions energy: -575.080 where: short stacking energy: -234.419 Base-Backbone interact. energy: -0.434 local terms energy: -237.554839 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -58.497 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -881.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.015662 (E_RNA) where: Base-Base interactions energy: -499.063 where: short stacking energy: -221.976 Base-Backbone interact. energy: -0.344 local terms energy: -245.609389 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.200000 Total energy: -890.800224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.800224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.600224 (E_RNA) where: Base-Base interactions energy: -532.367 where: short stacking energy: -225.425 Base-Backbone interact. energy: -1.617 local terms energy: -223.616340 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -60.268 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -794.279347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.279347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.079347 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -193.109 Base-Backbone interact. energy: 0.234 local terms energy: -232.662860 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -44.770 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -745.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.336393 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -170.583 Base-Backbone interact. energy: -2.183 local terms energy: -224.655052 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -46.939 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -732.652836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.652836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652836 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -164.032 Base-Backbone interact. energy: 0.245 local terms energy: -202.532351 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -40.299 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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1113.032317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.032317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.232317 (E_RNA) where: Base-Base interactions energy: -673.016 where: short stacking energy: -290.518 Base-Backbone interact. energy: -0.709 local terms energy: -302.507299 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -86.243 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 0.950000 Total energy: -1045.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.050917 (E_RNA) where: Base-Base interactions energy: -618.329 where: short stacking energy: -281.971 Base-Backbone interact. energy: 0.221 local terms energy: -291.943209 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -83.865 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: 181 Temperature: 1.000000 Total energy: -1014.097761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.097761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.297761 (E_RNA) where: Base-Base interactions energy: -616.017 where: short stacking energy: -264.479 Base-Backbone interact. energy: -0.574 local terms energy: -260.706359 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 1.050000 Total energy: -988.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.026677 (E_RNA) where: Base-Base interactions energy: -595.609 where: short stacking energy: -239.328 Base-Backbone interact. energy: -1.818 local terms energy: -257.599953 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -62.406 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: 181 Temperature: 1.100000 Total energy: -958.322201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.322201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.922201 (E_RNA) where: Base-Base interactions energy: -560.111 where: short stacking energy: -252.371 Base-Backbone interact. energy: -1.757 local terms energy: -265.054194 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -65.883 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -882.118961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.118961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.118961 (E_RNA) where: Base-Base interactions energy: -496.227 where: short stacking energy: -215.080 Base-Backbone interact. energy: -0.132 local terms energy: -250.759959 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -58.115 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -869.985217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.985217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.785217 (E_RNA) where: Base-Base interactions energy: -487.928 where: short stacking energy: -229.547 Base-Backbone interact. energy: 0.726 local terms energy: -249.583075 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -66.607 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -780.965453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.965453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.365453 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -192.399 Base-Backbone interact. energy: -0.502 local terms energy: -220.182852 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -45.589 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -751.659243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.459243 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.721 local terms energy: -227.093823 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -52.601 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -722.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300382 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.348 local terms energy: -186.719817 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 0.900000 Total energy: -1106.207386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.207386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.407386 (E_RNA) where: Base-Base interactions energy: -680.933 where: short stacking energy: -293.155 Base-Backbone interact. energy: -0.896 local terms energy: -287.577927 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 0.950000 Total energy: -1048.745459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.745459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.945459 (E_RNA) where: Base-Base interactions energy: -619.532 where: short stacking energy: -293.100 Base-Backbone interact. energy: -0.728 local terms energy: -291.685176 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.000000 Total energy: -1034.361498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.561498 (E_RNA) where: Base-Base interactions energy: -613.147 where: short stacking energy: -260.837 Base-Backbone interact. energy: 1.078 local terms energy: -285.492028 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.050000 Total energy: -980.296592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.296592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.096592 (E_RNA) where: Base-Base interactions energy: -578.675 where: short stacking energy: -255.841 Base-Backbone interact. energy: -0.708 local terms energy: -267.713239 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -74.639 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: 182 Temperature: 1.100000 Total energy: -945.520699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.520699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.720699 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -259.344 Base-Backbone interact. energy: 0.997 local terms energy: -249.028653 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.150000 Total energy: -928.105515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.105515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.305515 (E_RNA) where: Base-Base interactions energy: -531.725 where: short stacking energy: -241.699 Base-Backbone interact. energy: 0.192 local terms energy: -259.772987 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.200000 Total energy: -847.324171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.324171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.124171 (E_RNA) where: Base-Base interactions energy: -477.552 where: short stacking energy: -207.621 Base-Backbone interact. energy: 1.293 local terms energy: -237.865035 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -51.809 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -771.251377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.251377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651377 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -190.823 Base-Backbone interact. energy: -2.697 local terms energy: -209.411507 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -41.974 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: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -742.524791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.524791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524791 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -196.498 Base-Backbone interact. energy: -1.858 local terms energy: -201.839613 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.393 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -737.170121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570121 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -157.923 Base-Backbone interact. energy: -1.377 local terms energy: -218.668854 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -32.139 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1104.971894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.971894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.771894 (E_RNA) where: Base-Base interactions energy: -674.833 where: short stacking energy: -287.484 Base-Backbone interact. energy: -1.319 local terms energy: -295.620000 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -86.611 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: 183 Temperature: 0.950000 Total energy: -1054.353786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.353786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.353786 (E_RNA) where: Base-Base interactions energy: -639.161 where: short stacking energy: -272.686 Base-Backbone interact. energy: -0.234 local terms energy: -279.958459 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -76.930 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: 183 Temperature: 1.000000 Total energy: -1021.448071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.448071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.448071 (E_RNA) where: Base-Base interactions energy: -627.076 where: short stacking energy: -279.624 Base-Backbone interact. energy: -0.702 local terms energy: -258.669890 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -80.555 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: 183 Temperature: 1.050000 Total energy: -953.202350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.202350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.202350 (E_RNA) where: Base-Base interactions energy: -544.633 where: short stacking energy: -252.648 Base-Backbone interact. energy: 0.083 local terms energy: -273.652798 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -70.119 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: 183 Temperature: 1.100000 Total energy: -980.463525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.463525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.463525 (E_RNA) where: Base-Base interactions energy: -576.015 where: short stacking energy: -245.834 Base-Backbone interact. energy: 0.000 local terms energy: -269.448913 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -69.189 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -939.014954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.014954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.414954 (E_RNA) where: Base-Base interactions energy: -550.913 where: short stacking energy: -238.134 Base-Backbone interact. energy: -0.640 local terms energy: -257.862037 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -59.014 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -835.258916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.258916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.858916 (E_RNA) where: Base-Base interactions energy: -465.685 where: short stacking energy: -203.938 Base-Backbone interact. energy: -0.607 local terms energy: -237.566434 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -57.553 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -762.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.430872 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -193.297 Base-Backbone interact. energy: -1.731 local terms energy: -205.588073 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -44.208 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -765.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.451762 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -188.916 Base-Backbone interact. energy: -1.763 local terms energy: -238.163447 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -46.397 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -724.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828101 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -161.501 Base-Backbone interact. energy: 1.329 local terms energy: -193.455160 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -36.949 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1113.245432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.245432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.245432 (E_RNA) where: Base-Base interactions energy: -688.988 where: short stacking energy: -295.942 Base-Backbone interact. energy: 0.331 local terms energy: -289.588426 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -86.574 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: 184 Temperature: 0.950000 Total energy: -1052.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.337064 (E_RNA) where: Base-Base interactions energy: -624.462 where: short stacking energy: -276.550 Base-Backbone interact. energy: -0.742 local terms energy: -292.132802 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -83.583 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1040.094380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.094380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.294380 (E_RNA) where: Base-Base interactions energy: -622.251 where: short stacking energy: -272.750 Base-Backbone interact. energy: -0.080 local terms energy: -280.962535 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: -136.800 (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: 184 Temperature: 1.050000 Total energy: -966.367560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.367560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.367560 (E_RNA) where: Base-Base interactions energy: -543.552 where: short stacking energy: -252.034 Base-Backbone interact. energy: -1.390 local terms energy: -286.424826 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -81.524 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: 184 Temperature: 1.100000 Total energy: -994.846597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.846597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.846597 (E_RNA) where: Base-Base interactions energy: -604.794 where: short stacking energy: -247.789 Base-Backbone interact. energy: 2.134 local terms energy: -257.186843 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -68.536 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -905.264355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.464355 (E_RNA) where: Base-Base interactions energy: -518.700 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.523 local terms energy: -249.240990 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -136.800 (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: 184 Temperature: 1.200000 Total energy: -864.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.390304 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -214.636 Base-Backbone interact. energy: 0.476 local terms energy: -235.996620 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: -136.800 (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: 184 Temperature: 1.250000 Total energy: -769.572513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.572513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.972513 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -204.895 Base-Backbone interact. energy: -0.020 local terms energy: -198.032320 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -39.357 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -730.436947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.436947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836947 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -180.036 Base-Backbone interact. energy: -0.965 local terms energy: -205.557006 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -39.130 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -732.152289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.152289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552289 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -175.405 Base-Backbone interact. energy: 4.025 local terms energy: -221.679036 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -48.632 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1101.165016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.165016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.165016 (E_RNA) where: Base-Base interactions energy: -667.891 where: short stacking energy: -283.138 Base-Backbone interact. energy: -2.483 local terms energy: -295.790860 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -83.870 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: 185 Temperature: 0.950000 Total energy: -1063.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.841263 (E_RNA) where: Base-Base interactions energy: -631.396 where: short stacking energy: -276.462 Base-Backbone interact. energy: -0.625 local terms energy: -294.819552 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: -136.800 (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: 185 Temperature: 1.000000 Total energy: -1020.995362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.995362 (E_RNA) where: Base-Base interactions energy: -600.865 where: short stacking energy: -262.741 Base-Backbone interact. energy: -0.641 local terms energy: -284.488902 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -81.771 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: 185 Temperature: 1.050000 Total energy: -999.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.940822 (E_RNA) where: Base-Base interactions energy: -605.709 where: short stacking energy: -239.886 Base-Backbone interact. energy: -0.413 local terms energy: -258.818530 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -66.377 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: 185 Temperature: 1.100000 Total energy: -937.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.992897 (E_RNA) where: Base-Base interactions energy: -545.155 where: short stacking energy: -235.873 Base-Backbone interact. energy: -0.727 local terms energy: -255.110794 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: -136.800 (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: 185 Temperature: 1.150000 Total energy: -902.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.189126 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -225.057 Base-Backbone interact. energy: -0.750 local terms energy: -242.437271 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -63.179 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -843.493322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.493322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.693322 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -205.416 Base-Backbone interact. energy: 0.022 local terms energy: -245.000114 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -59.903 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -790.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.240423 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -186.738 Base-Backbone interact. energy: -1.642 local terms energy: -220.258712 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -41.990 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -745.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.113709 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -174.671 Base-Backbone interact. energy: -1.112 local terms energy: -220.933504 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -43.315 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -695.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333122 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -160.077 Base-Backbone interact. energy: 1.172 local terms energy: -217.728714 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -43.642 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1107.237339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.237339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.237339 (E_RNA) where: Base-Base interactions energy: -663.816 where: short stacking energy: -300.321 Base-Backbone interact. energy: -1.312 local terms energy: -307.109194 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -85.496 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: 186 Temperature: 0.950000 Total energy: -1056.691610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.691610 (E_RNA) where: Base-Base interactions energy: -630.034 where: short stacking energy: -273.560 Base-Backbone interact. energy: -2.863 local terms energy: -288.794340 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -79.755 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: 186 Temperature: 1.000000 Total energy: -1020.150140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.150140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.750140 (E_RNA) where: Base-Base interactions energy: -630.885 where: short stacking energy: -245.765 Base-Backbone interact. energy: -2.403 local terms energy: -255.462339 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -61.471 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1011.187154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.187154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.987154 (E_RNA) where: Base-Base interactions energy: -607.109 where: short stacking energy: -263.249 Base-Backbone interact. energy: -0.719 local terms energy: -270.159054 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -74.904 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -949.945510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.945510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945510 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -233.784 Base-Backbone interact. energy: -1.389 local terms energy: -267.317389 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -71.111 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: 186 Temperature: 1.150000 Total energy: -904.398877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.398877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.398877 (E_RNA) where: Base-Base interactions energy: -518.097 where: short stacking energy: -247.451 Base-Backbone interact. energy: -0.322 local terms energy: -250.980221 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -73.483 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -855.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.461995 (E_RNA) where: Base-Base interactions energy: -497.315 where: short stacking energy: -226.534 Base-Backbone interact. energy: -0.635 local terms energy: -227.511992 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -58.370 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -785.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.273560 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -179.782 Base-Backbone interact. energy: 4.265 local terms energy: -234.839333 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -43.209 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -753.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.535253 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.241 local terms energy: -223.962290 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -42.044 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -701.542777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.542777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342777 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -168.502 Base-Backbone interact. energy: 0.009 local terms energy: -204.380961 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.282 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1092.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.821685 (E_RNA) where: Base-Base interactions energy: -651.661 where: short stacking energy: -300.869 Base-Backbone interact. energy: -0.537 local terms energy: -303.624037 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: -136.800 (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: 187 Temperature: 0.950000 Total energy: -1073.522019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.522019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.722019 (E_RNA) where: Base-Base interactions energy: -631.989 where: short stacking energy: -272.821 Base-Backbone interact. energy: -0.328 local terms energy: -304.404832 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: -136.800 (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: -981.530200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.530200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.730200 (E_RNA) where: Base-Base interactions energy: -598.235 where: short stacking energy: -244.673 Base-Backbone interact. energy: 1.170 local terms energy: -247.665024 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: -136.800 (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: 187 Temperature: 1.050000 Total energy: -1009.349445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.349445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.549445 (E_RNA) where: Base-Base interactions energy: -597.596 where: short stacking energy: -265.529 Base-Backbone interact. energy: -0.608 local terms energy: -274.346119 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -78.091 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -947.127421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.127421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.927421 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -247.370 Base-Backbone interact. energy: 0.957 local terms energy: -237.574658 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -62.386 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: 187 Temperature: 1.150000 Total energy: -904.413258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.413258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.213258 (E_RNA) where: Base-Base interactions energy: -525.005 where: short stacking energy: -240.937 Base-Backbone interact. energy: -1.769 local terms energy: -244.439088 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -70.646 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -845.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059211 (E_RNA) where: Base-Base interactions energy: -499.459 where: short stacking energy: -215.810 Base-Backbone interact. energy: -0.864 local terms energy: -213.736686 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -45.662 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -781.109283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.109283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.109283 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -190.839 Base-Backbone interact. energy: -1.212 local terms energy: -220.627733 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -51.801 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -754.083033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.083033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.883033 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.162 local terms energy: -207.784089 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -40.339 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -695.374354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.374354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374354 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -171.219 Base-Backbone interact. energy: -3.575 local terms energy: -194.757860 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -37.914 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1082.512959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.512959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.312959 (E_RNA) where: Base-Base interactions energy: -651.000 where: short stacking energy: -285.675 Base-Backbone interact. energy: -0.450 local terms energy: -297.862351 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -85.486 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1069.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.394616 (E_RNA) where: Base-Base interactions energy: -646.098 where: short stacking energy: -273.137 Base-Backbone interact. energy: -1.292 local terms energy: -285.004767 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -42.672 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1040.930370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.930370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.930370 (E_RNA) where: Base-Base interactions energy: -616.886 where: short stacking energy: -268.758 Base-Backbone interact. energy: -1.575 local terms energy: -287.470093 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -86.173 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: 188 Temperature: 1.050000 Total energy: -973.266225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.266225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.066225 (E_RNA) where: Base-Base interactions energy: -575.629 where: short stacking energy: -223.472 Base-Backbone interact. energy: -1.657 local terms energy: -262.780533 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -66.672 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -954.711002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.711002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.511002 (E_RNA) where: Base-Base interactions energy: -571.346 where: short stacking energy: -247.342 Base-Backbone interact. energy: -0.258 local terms energy: -249.906564 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -66.082 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: 188 Temperature: 1.150000 Total energy: -910.816283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.816283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.616283 (E_RNA) where: Base-Base interactions energy: -512.063 where: short stacking energy: -234.941 Base-Backbone interact. energy: 0.825 local terms energy: -266.378083 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -69.850 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -847.467989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.467989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.467989 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -208.813 Base-Backbone interact. energy: -0.097 local terms energy: -253.369786 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -60.566 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -784.217512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.217512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.217512 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.514 local terms energy: -223.793627 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -51.790 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -777.487447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.487447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087447 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -190.285 Base-Backbone interact. energy: -1.492 local terms energy: -209.782662 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -41.116 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -742.725053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.725053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.925053 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -171.338 Base-Backbone interact. energy: -1.075 local terms energy: -214.562429 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -36.153 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1106.211596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.211596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.411596 (E_RNA) where: Base-Base interactions energy: -663.427 where: short stacking energy: -292.713 Base-Backbone interact. energy: -3.522 local terms energy: -302.462598 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 0.950000 Total energy: -1067.633086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.633086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.433086 (E_RNA) where: Base-Base interactions energy: -638.440 where: short stacking energy: -276.491 Base-Backbone interact. energy: -0.544 local terms energy: -295.448928 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -80.509 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: 189 Temperature: 1.000000 Total energy: -1053.186858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.186858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.386858 (E_RNA) where: Base-Base interactions energy: -638.265 where: short stacking energy: -287.812 Base-Backbone interact. energy: -0.163 local terms energy: -277.958441 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.050000 Total energy: -970.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.900232 (E_RNA) where: Base-Base interactions energy: -576.584 where: short stacking energy: -250.463 Base-Backbone interact. energy: 0.519 local terms energy: -257.835252 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.100000 Total energy: -960.562152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.562152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.762152 (E_RNA) where: Base-Base interactions energy: -569.262 where: short stacking energy: -239.415 Base-Backbone interact. energy: 1.000 local terms energy: -255.500146 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.150000 Total energy: -879.843430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.843430 (E_RNA) where: Base-Base interactions energy: -513.182 where: short stacking energy: -219.980 Base-Backbone interact. energy: 3.543 local terms energy: -235.204651 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -56.490 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: 189 Temperature: 1.200000 Total energy: -868.129527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.129527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.729527 (E_RNA) where: Base-Base interactions energy: -499.202 where: short stacking energy: -227.400 Base-Backbone interact. energy: 0.265 local terms energy: -237.792728 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -52.238 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -830.822884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.822884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.022884 (E_RNA) where: Base-Base interactions energy: -460.188 where: short stacking energy: -202.379 Base-Backbone interact. energy: -1.945 local terms energy: -231.889169 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.300000 Total energy: -770.865796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.865796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.665796 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.099 local terms energy: -218.477314 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -44.819 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -690.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703213 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -177.692 Base-Backbone interact. energy: -1.204 local terms energy: -184.883911 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -43.533 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1088.016128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.016128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.216128 (E_RNA) where: Base-Base interactions energy: -647.685 where: short stacking energy: -290.854 Base-Backbone interact. energy: -1.280 local terms energy: -302.250650 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -83.083 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1046.156064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.156064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.756064 (E_RNA) where: Base-Base interactions energy: -621.518 where: short stacking energy: -276.701 Base-Backbone interact. energy: -1.461 local terms energy: -291.777684 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -77.954 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1033.356578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.356578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.556578 (E_RNA) where: Base-Base interactions energy: -614.433 where: short stacking energy: -275.275 Base-Backbone interact. energy: -0.721 local terms energy: -281.402948 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -83.653 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.050000 Total energy: -978.362388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.562388 (E_RNA) where: Base-Base interactions energy: -582.494 where: short stacking energy: -264.259 Base-Backbone interact. energy: 0.776 local terms energy: -259.845036 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.100000 Total energy: -964.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.890387 (E_RNA) where: Base-Base interactions energy: -561.229 where: short stacking energy: -238.338 Base-Backbone interact. energy: -1.736 local terms energy: -264.925815 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -74.253 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.150000 Total energy: -892.836881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.836881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.036881 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -226.767 Base-Backbone interact. energy: -0.353 local terms energy: -252.807174 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.200000 Total energy: -896.582719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.582719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.182719 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -230.245 Base-Backbone interact. energy: -0.743 local terms energy: -248.652308 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -67.123 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -825.133509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.133509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.133509 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -190.841 Base-Backbone interact. energy: -1.772 local terms energy: -207.548770 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -44.425 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: 190 Temperature: 1.300000 Total energy: -742.008995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.008995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608995 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -186.890 Base-Backbone interact. energy: -0.819 local terms energy: -202.641299 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -39.248 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -706.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208393 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -161.286 Base-Backbone interact. energy: -2.246 local terms energy: -199.610953 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -38.458 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1089.729509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.729509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.729509 (E_RNA) where: Base-Base interactions energy: -642.369 where: short stacking energy: -280.964 Base-Backbone interact. energy: -0.578 local terms energy: -311.782291 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -88.077 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1051.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.015633 (E_RNA) where: Base-Base interactions energy: -632.561 where: short stacking energy: -270.408 Base-Backbone interact. energy: -1.328 local terms energy: -282.126598 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -77.802 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: 191 Temperature: 1.000000 Total energy: -1037.509580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.509580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.709580 (E_RNA) where: Base-Base interactions energy: -612.426 where: short stacking energy: -268.673 Base-Backbone interact. energy: -0.397 local terms energy: -287.886234 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -80.680 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -965.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.503657 (E_RNA) where: Base-Base interactions energy: -580.622 where: short stacking energy: -247.756 Base-Backbone interact. energy: -0.264 local terms energy: -249.617108 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -67.471 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: 191 Temperature: 1.100000 Total energy: -986.324487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.324487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.324487 (E_RNA) where: Base-Base interactions energy: -596.155 where: short stacking energy: -242.898 Base-Backbone interact. energy: -2.528 local terms energy: -252.641046 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -69.902 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: 191 Temperature: 1.150000 Total energy: -909.697174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.697174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.697174 (E_RNA) where: Base-Base interactions energy: -525.414 where: short stacking energy: -234.778 Base-Backbone interact. energy: -1.470 local terms energy: -247.813702 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -69.546 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -916.365886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.365886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.965886 (E_RNA) where: Base-Base interactions energy: -535.247 where: short stacking energy: -232.390 Base-Backbone interact. energy: -0.432 local terms energy: -249.287060 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -66.010 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -815.409313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.409313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.009313 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -189.668 Base-Backbone interact. energy: 0.336 local terms energy: -211.259655 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -48.409 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -780.835620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.835620 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.963 local terms energy: -218.544289 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -37.886 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -717.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706388 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -175.680 Base-Backbone interact. energy: -1.094 local terms energy: -201.236519 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -45.490 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1098.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.139469 (E_RNA) where: Base-Base interactions energy: -668.001 where: short stacking energy: -295.450 Base-Backbone interact. energy: -0.477 local terms energy: -294.662431 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -78.698 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1067.796817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.796817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.996817 (E_RNA) where: Base-Base interactions energy: -647.584 where: short stacking energy: -274.138 Base-Backbone interact. energy: -1.523 local terms energy: -281.889964 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: -136.800 (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: 192 Temperature: 1.000000 Total energy: -1031.767644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.767644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.967644 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -259.601 Base-Backbone interact. energy: -0.531 local terms energy: -281.261063 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -136.800 (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: 192 Temperature: 1.050000 Total energy: -984.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.354361 (E_RNA) where: Base-Base interactions energy: -584.074 where: short stacking energy: -238.971 Base-Backbone interact. energy: -2.172 local terms energy: -263.108474 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -63.341 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -987.639569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.639569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.839569 (E_RNA) where: Base-Base interactions energy: -572.782 where: short stacking energy: -236.743 Base-Backbone interact. energy: -3.079 local terms energy: -274.979036 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -67.296 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -881.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.624706 (E_RNA) where: Base-Base interactions energy: -501.888 where: short stacking energy: -219.440 Base-Backbone interact. energy: -1.097 local terms energy: -241.639332 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -136.800 (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: 192 Temperature: 1.200000 Total energy: -891.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.535598 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -227.696 Base-Backbone interact. energy: 0.733 local terms energy: -263.116606 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -71.561 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -783.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.865405 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.846 local terms energy: -234.611025 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -45.262 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: 192 Temperature: 1.300000 Total energy: -736.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371062 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -173.174 Base-Backbone interact. energy: 1.397 local terms energy: -188.752263 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -42.040 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -694.846438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.846438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646438 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.785 local terms energy: -193.571092 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -38.679 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1089.438891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.438891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.638891 (E_RNA) where: Base-Base interactions energy: -666.084 where: short stacking energy: -297.162 Base-Backbone interact. energy: -1.603 local terms energy: -284.951996 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 0.950000 Total energy: -1079.520378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.520378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.520378 (E_RNA) where: Base-Base interactions energy: -652.005 where: short stacking energy: -293.528 Base-Backbone interact. energy: -1.221 local terms energy: -291.295036 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -88.978 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1049.022198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.022198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.222198 (E_RNA) where: Base-Base interactions energy: -622.102 where: short stacking energy: -269.875 Base-Backbone interact. energy: -2.351 local terms energy: -287.768443 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -84.692 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 1.050000 Total energy: -985.475459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.475459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.275459 (E_RNA) where: Base-Base interactions energy: -580.504 where: short stacking energy: -242.964 Base-Backbone interact. energy: 0.559 local terms energy: -272.330094 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -65.754 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: 193 Temperature: 1.100000 Total energy: -1000.087288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.087288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.287288 (E_RNA) where: Base-Base interactions energy: -604.313 where: short stacking energy: -263.012 Base-Backbone interact. energy: -0.595 local terms energy: -267.379316 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -71.434 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -920.123064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.123064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.123064 (E_RNA) where: Base-Base interactions energy: -537.391 where: short stacking energy: -252.597 Base-Backbone interact. energy: 2.173 local terms energy: -249.904662 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -74.011 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -867.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.648451 (E_RNA) where: Base-Base interactions energy: -498.732 where: short stacking energy: -228.017 Base-Backbone interact. energy: 0.579 local terms energy: -237.496000 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -57.122 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -768.337018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.337018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.137018 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.661 local terms energy: -224.720867 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -42.968 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -747.943429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.943429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743429 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -187.897 Base-Backbone interact. energy: 0.138 local terms energy: -189.771514 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -41.866 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -709.436591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.436591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436591 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -165.806 Base-Backbone interact. energy: -1.270 local terms energy: -222.086264 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -39.299 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: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1100.888822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.888822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.688822 (E_RNA) where: Base-Base interactions energy: -662.925 where: short stacking energy: -302.005 Base-Backbone interact. energy: -1.727 local terms energy: -303.036979 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -87.450 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: 194 Temperature: 0.950000 Total energy: -1063.959151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.959151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.159151 (E_RNA) where: Base-Base interactions energy: -644.358 where: short stacking energy: -280.725 Base-Backbone interact. energy: -2.144 local terms energy: -280.656745 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -79.252 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1025.573963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.573963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.973963 (E_RNA) where: Base-Base interactions energy: -606.979 where: short stacking energy: -259.518 Base-Backbone interact. energy: -0.053 local terms energy: -288.941790 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -71.180 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1015.740788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.740788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.740788 (E_RNA) where: Base-Base interactions energy: -617.318 where: short stacking energy: -275.354 Base-Backbone interact. energy: -0.888 local terms energy: -262.535380 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -81.762 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: 194 Temperature: 1.100000 Total energy: -978.851946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.851946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.651946 (E_RNA) where: Base-Base interactions energy: -588.982 where: short stacking energy: -241.588 Base-Backbone interact. energy: -1.686 local terms energy: -254.983906 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -67.266 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: 194 Temperature: 1.150000 Total energy: -884.273640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.273640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.273640 (E_RNA) where: Base-Base interactions energy: -505.387 where: short stacking energy: -228.893 Base-Backbone interact. energy: -0.780 local terms energy: -243.106902 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -70.397 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -789.162583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.162583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.362583 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -196.757 Base-Backbone interact. energy: -0.629 local terms energy: -216.152735 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -136.800 (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: 194 Temperature: 1.250000 Total energy: -840.547487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.547487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.547487 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.892 local terms energy: -220.899440 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -59.146 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: 194 Temperature: 1.300000 Total energy: -743.162198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.162198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162198 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -165.864 Base-Backbone interact. energy: 0.261 local terms energy: -206.309809 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -39.133 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -711.287430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.287430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687430 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -179.450 Base-Backbone interact. energy: 1.929 local terms energy: -201.179294 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -31.451 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1107.463095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.663095 (E_RNA) where: Base-Base interactions energy: -657.673 where: short stacking energy: -290.694 Base-Backbone interact. energy: -1.204 local terms energy: -311.786517 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -86.719 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1064.921783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.921783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.121783 (E_RNA) where: Base-Base interactions energy: -645.396 where: short stacking energy: -287.090 Base-Backbone interact. energy: -0.863 local terms energy: -281.863337 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: -136.800 (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: 195 Temperature: 1.000000 Total energy: -1017.784058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.784058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.784058 (E_RNA) where: Base-Base interactions energy: -613.340 where: short stacking energy: -254.988 Base-Backbone interact. energy: 0.526 local terms energy: -269.970214 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -70.955 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: 195 Temperature: 1.050000 Total energy: -1013.453615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.453615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.253615 (E_RNA) where: Base-Base interactions energy: -607.242 where: short stacking energy: -263.940 Base-Backbone interact. energy: 0.144 local terms energy: -273.155398 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -80.634 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: 195 Temperature: 1.100000 Total energy: -976.598954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.598954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.798954 (E_RNA) where: Base-Base interactions energy: -566.558 where: short stacking energy: -236.746 Base-Backbone interact. energy: -2.042 local terms energy: -271.198968 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: -136.800 (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: 195 Temperature: 1.150000 Total energy: -846.342994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.342994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.342994 (E_RNA) where: Base-Base interactions energy: -477.848 where: short stacking energy: -220.721 Base-Backbone interact. energy: -0.493 local terms energy: -233.001998 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -60.917 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: 195 Temperature: 1.200000 Total energy: -904.951748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.951748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.951748 (E_RNA) where: Base-Base interactions energy: -510.394 where: short stacking energy: -238.163 Base-Backbone interact. energy: -0.301 local terms energy: -259.256247 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -66.603 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -822.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.189348 (E_RNA) where: Base-Base interactions energy: -473.590 where: short stacking energy: -211.804 Base-Backbone interact. energy: -0.464 local terms energy: -213.134853 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -55.605 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: 195 Temperature: 1.300000 Total energy: -741.538290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.538290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138290 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -185.388 Base-Backbone interact. energy: 0.840 local terms energy: -189.019618 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -28.134 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -672.029779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.029779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229779 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -150.580 Base-Backbone interact. energy: 2.094 local terms energy: -204.529791 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -33.523 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1110.167129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.167129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.367129 (E_RNA) where: Base-Base interactions energy: -677.842 where: short stacking energy: -289.840 Base-Backbone interact. energy: -0.939 local terms energy: -294.586254 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -84.125 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1070.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.186318 (E_RNA) where: Base-Base interactions energy: -632.276 where: short stacking energy: -282.651 Base-Backbone interact. energy: -0.866 local terms energy: -301.044623 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -136.800 (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: 196 Temperature: 1.000000 Total energy: -1038.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.606240 (E_RNA) where: Base-Base interactions energy: -616.018 where: short stacking energy: -274.031 Base-Backbone interact. energy: 0.128 local terms energy: -289.716717 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -82.386 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -974.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.860490 (E_RNA) where: Base-Base interactions energy: -581.111 where: short stacking energy: -237.408 Base-Backbone interact. energy: -0.653 local terms energy: -258.095876 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -62.902 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -911.158348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.158348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.358348 (E_RNA) where: Base-Base interactions energy: -534.172 where: short stacking energy: -233.630 Base-Backbone interact. energy: -0.768 local terms energy: -239.418632 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -136.800 (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: 196 Temperature: 1.150000 Total energy: -944.904608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.904608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.104608 (E_RNA) where: Base-Base interactions energy: -577.237 where: short stacking energy: -234.480 Base-Backbone interact. energy: -1.635 local terms energy: -229.232588 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: -136.800 (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: 196 Temperature: 1.200000 Total energy: -841.982168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.982168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.182168 (E_RNA) where: Base-Base interactions energy: -480.714 where: short stacking energy: -223.884 Base-Backbone interact. energy: -0.209 local terms energy: -224.259459 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -61.442 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -831.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.642357 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -202.744 Base-Backbone interact. energy: -0.614 local terms energy: -237.097596 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -56.578 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -771.591628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.591628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.591628 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.060 local terms energy: -217.099437 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -38.510 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -682.823791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.823791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823791 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.829 local terms energy: -196.460664 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -34.420 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1109.898361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.898361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.098361 (E_RNA) where: Base-Base interactions energy: -676.012 where: short stacking energy: -297.444 Base-Backbone interact. energy: -0.944 local terms energy: -296.142350 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: -136.800 (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: -1058.060039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.060039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.060039 (E_RNA) where: Base-Base interactions energy: -630.267 where: short stacking energy: -281.501 Base-Backbone interact. energy: -0.495 local terms energy: -292.297755 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -81.778 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1038.965818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.565818 (E_RNA) where: Base-Base interactions energy: -596.951 where: short stacking energy: -266.137 Base-Backbone interact. energy: -1.792 local terms energy: -308.823292 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -83.445 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -997.863374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.863374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.063374 (E_RNA) where: Base-Base interactions energy: -596.888 where: short stacking energy: -260.159 Base-Backbone interact. energy: -0.157 local terms energy: -264.018500 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.100000 Total energy: -904.651455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.651455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.651455 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -210.407 Base-Backbone interact. energy: -2.618 local terms energy: -246.111557 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -57.747 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: 197 Temperature: 1.150000 Total energy: -914.054652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.054652 (E_RNA) where: Base-Base interactions energy: -534.298 where: short stacking energy: -230.681 Base-Backbone interact. energy: -1.289 local terms energy: -243.467781 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -66.508 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -861.271180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.271180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.071180 (E_RNA) where: Base-Base interactions energy: -481.810 where: short stacking energy: -219.077 Base-Backbone interact. energy: -0.257 local terms energy: -246.004047 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -58.205 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -860.531450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.531450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731450 (E_RNA) where: Base-Base interactions energy: -497.060 where: short stacking energy: -231.349 Base-Backbone interact. energy: -0.942 local terms energy: -234.728907 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -72.279 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -750.770123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.770123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970123 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.234 local terms energy: -181.963186 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.350000 Total energy: -685.164255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.164255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364255 (E_RNA) where: Base-Base interactions energy: -353.650 where: short stacking energy: -154.680 Base-Backbone interact. energy: -1.217 local terms energy: -211.497811 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -29.782 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1106.347237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.347237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.347237 (E_RNA) where: Base-Base interactions energy: -680.144 where: short stacking energy: -287.177 Base-Backbone interact. energy: -1.844 local terms energy: -289.359119 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -84.473 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: 198 Temperature: 0.950000 Total energy: -1044.760829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.760829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.960829 (E_RNA) where: Base-Base interactions energy: -619.558 where: short stacking energy: -270.594 Base-Backbone interact. energy: -1.584 local terms energy: -286.819476 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -71.607 Dist. restrs. and SS energy: -136.800 (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: -1025.997118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.997118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.797118 (E_RNA) where: Base-Base interactions energy: -628.841 where: short stacking energy: -259.668 Base-Backbone interact. energy: 1.335 local terms energy: -265.291392 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -73.157 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -996.649115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.649115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.649115 (E_RNA) where: Base-Base interactions energy: -601.979 where: short stacking energy: -254.717 Base-Backbone interact. energy: 2.403 local terms energy: -262.073533 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -74.878 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -963.342046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.342046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.342046 (E_RNA) where: Base-Base interactions energy: -567.391 where: short stacking energy: -235.636 Base-Backbone interact. energy: -2.687 local terms energy: -258.263841 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -59.082 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: 198 Temperature: 1.150000 Total energy: -890.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.797703 (E_RNA) where: Base-Base interactions energy: -519.213 where: short stacking energy: -232.346 Base-Backbone interact. energy: 0.197 local terms energy: -238.781581 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -61.766 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -866.550763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.550763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.350763 (E_RNA) where: Base-Base interactions energy: -496.481 where: short stacking energy: -225.377 Base-Backbone interact. energy: 6.456 local terms energy: -243.325988 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -67.164 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -830.873657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.873657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.873657 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -201.001 Base-Backbone interact. energy: 1.025 local terms energy: -234.652568 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -58.033 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: 198 Temperature: 1.300000 Total energy: -757.481053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.481053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.681053 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.728 local terms energy: -212.751002 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -136.800 (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: 198 Temperature: 1.350000 Total energy: -696.251534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251534 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -180.160 Base-Backbone interact. energy: 1.933 local terms energy: -195.752157 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -44.179 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: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1093.545346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.545346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.345346 (E_RNA) where: Base-Base interactions energy: -681.891 where: short stacking energy: -291.678 Base-Backbone interact. energy: -0.112 local terms energy: -278.341973 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -84.899 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: 199 Temperature: 0.950000 Total energy: -1057.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.970666 (E_RNA) where: Base-Base interactions energy: -629.523 where: short stacking energy: -277.660 Base-Backbone interact. energy: -0.857 local terms energy: -292.591141 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -80.219 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: 199 Temperature: 1.000000 Total energy: -1055.505374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.505374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.305374 (E_RNA) where: Base-Base interactions energy: -636.435 where: short stacking energy: -274.027 Base-Backbone interact. energy: -1.218 local terms energy: -284.652946 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -77.390 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: 199 Temperature: 1.050000 Total energy: -1015.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.437830 (E_RNA) where: Base-Base interactions energy: -609.718 where: short stacking energy: -254.428 Base-Backbone interact. energy: 5.071 local terms energy: -277.791354 where: bonds (distance) C4'-P energy: -61.150 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -69.506 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -986.466099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.466099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.466099 (E_RNA) where: Base-Base interactions energy: -593.407 where: short stacking energy: -256.446 Base-Backbone interact. energy: 1.084 local terms energy: -259.143536 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -66.518 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: 199 Temperature: 1.150000 Total energy: -921.053370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.053370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.053370 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -221.020 Base-Backbone interact. energy: 0.194 local terms energy: -255.683353 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -64.590 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -840.558669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.558669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.758669 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -188.997 Base-Backbone interact. energy: -2.026 local terms energy: -240.764998 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -136.800 (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: 199 Temperature: 1.250000 Total energy: -769.346222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.346222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346222 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -179.050 Base-Backbone interact. energy: -1.160 local terms energy: -214.091104 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -40.209 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -774.099694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.099694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.099694 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.572 local terms energy: -204.526674 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -48.535 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -667.854395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.854395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454395 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.321 local terms energy: -202.476224 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -30.751 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1112.899258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.899258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.899258 (E_RNA) where: Base-Base interactions energy: -670.844 where: short stacking energy: -294.924 Base-Backbone interact. energy: -1.188 local terms energy: -305.867423 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -82.824 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: 200 Temperature: 0.950000 Total energy: -1073.982540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.982540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.182540 (E_RNA) where: Base-Base interactions energy: -639.575 where: short stacking energy: -292.267 Base-Backbone interact. energy: -0.917 local terms energy: -296.690575 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -90.728 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.000000 Total energy: -1043.774892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.774892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.974892 (E_RNA) where: Base-Base interactions energy: -623.818 where: short stacking energy: -251.879 Base-Backbone interact. energy: -1.345 local terms energy: -281.812168 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -74.432 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1030.228603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.228603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.228603 (E_RNA) where: Base-Base interactions energy: -606.832 where: short stacking energy: -267.093 Base-Backbone interact. energy: -1.723 local terms energy: -286.673240 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -75.348 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -981.043356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.043356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.243356 (E_RNA) where: Base-Base interactions energy: -599.188 where: short stacking energy: -253.420 Base-Backbone interact. energy: 0.714 local terms energy: -245.769021 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.150000 Total energy: -913.482231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.482231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.282231 (E_RNA) where: Base-Base interactions energy: -512.638 where: short stacking energy: -214.961 Base-Backbone interact. energy: -1.459 local terms energy: -266.185927 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -71.706 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: 200 Temperature: 1.200000 Total energy: -857.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.457586 (E_RNA) where: Base-Base interactions energy: -483.768 where: short stacking energy: -214.857 Base-Backbone interact. energy: -0.890 local terms energy: -239.800203 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -57.164 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: 200 Temperature: 1.250000 Total energy: -781.061827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.061827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.061827 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -192.028 Base-Backbone interact. energy: -0.584 local terms energy: -218.992330 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -46.497 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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -717.181676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.181676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181676 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -159.613 Base-Backbone interact. energy: 1.176 local terms energy: -198.811053 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -36.144 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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -695.578388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178388 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -161.343 Base-Backbone interact. energy: -1.577 local terms energy: -201.892246 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -37.489 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1112.638903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.638903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.638903 (E_RNA) where: Base-Base interactions energy: -675.027 where: short stacking energy: -297.249 Base-Backbone interact. energy: -1.685 local terms energy: -300.926665 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -85.034 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: 201 Temperature: 0.950000 Total energy: -1071.602979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.602979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.402979 (E_RNA) where: Base-Base interactions energy: -636.777 where: short stacking energy: -283.607 Base-Backbone interact. energy: -0.636 local terms energy: -300.989497 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -84.135 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: 201 Temperature: 1.000000 Total energy: -1003.154286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.154286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.154286 (E_RNA) where: Base-Base interactions energy: -586.975 where: short stacking energy: -241.398 Base-Backbone interact. energy: -1.172 local terms energy: -280.007380 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -68.793 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: 201 Temperature: 1.050000 Total energy: -1026.684291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.684291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.684291 (E_RNA) where: Base-Base interactions energy: -631.216 where: short stacking energy: -288.185 Base-Backbone interact. energy: -0.574 local terms energy: -259.894157 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -76.092 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -962.834938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.834938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.234938 (E_RNA) where: Base-Base interactions energy: -575.743 where: short stacking energy: -262.309 Base-Backbone interact. energy: -1.280 local terms energy: -256.212292 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -64.483 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -861.584056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.584056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.384056 (E_RNA) where: Base-Base interactions energy: -494.873 where: short stacking energy: -224.375 Base-Backbone interact. energy: 6.839 local terms energy: -240.350576 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -50.323 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -845.521932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.521932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.521932 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -211.149 Base-Backbone interact. energy: -0.041 local terms energy: -260.462640 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -62.886 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -755.932278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.932278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.132278 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -184.212 Base-Backbone interact. energy: -1.458 local terms energy: -213.016286 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -43.735 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -710.864373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.864373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464373 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -176.202 Base-Backbone interact. energy: -1.699 local terms energy: -198.652606 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -37.954 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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -693.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279881 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.729 local terms energy: -193.243086 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -28.143 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1104.133346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.133346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.733346 (E_RNA) where: Base-Base interactions energy: -672.315 where: short stacking energy: -291.689 Base-Backbone interact. energy: 0.126 local terms energy: -300.543869 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -81.435 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: 202 Temperature: 0.950000 Total energy: -1070.694521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.894521 (E_RNA) where: Base-Base interactions energy: -645.030 where: short stacking energy: -288.638 Base-Backbone interact. energy: -0.182 local terms energy: -288.682413 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -85.503 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1039.543688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.543688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.543688 (E_RNA) where: Base-Base interactions energy: -628.125 where: short stacking energy: -280.995 Base-Backbone interact. energy: -1.311 local terms energy: -275.107349 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -75.407 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: 202 Temperature: 1.050000 Total energy: -1026.647892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.647892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.847892 (E_RNA) where: Base-Base interactions energy: -622.411 where: short stacking energy: -242.460 Base-Backbone interact. energy: -0.319 local terms energy: -267.117793 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.100000 Total energy: -979.005510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.005510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.805510 (E_RNA) where: Base-Base interactions energy: -582.997 where: short stacking energy: -250.872 Base-Backbone interact. energy: -0.380 local terms energy: -262.429072 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -69.730 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: 202 Temperature: 1.150000 Total energy: -859.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.603055 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -212.435 Base-Backbone interact. energy: -0.672 local terms energy: -244.320500 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -55.825 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: 202 Temperature: 1.200000 Total energy: -822.426264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.426264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.626264 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -206.602 Base-Backbone interact. energy: -0.381 local terms energy: -231.557067 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -51.759 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -792.607991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.607991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.607991 (E_RNA) where: Base-Base interactions energy: -445.327 where: short stacking energy: -185.640 Base-Backbone interact. energy: 2.917 local terms energy: -215.198624 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -30.242 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -729.339758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.339758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939758 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.440 local terms energy: -199.944842 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -43.987 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -700.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071666 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.934 local terms energy: -204.722278 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -42.976 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1120.790398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.790398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.790398 (E_RNA) where: Base-Base interactions energy: -701.737 where: short stacking energy: -310.474 Base-Backbone interact. energy: 0.535 local terms energy: -284.588221 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -86.069 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: 203 Temperature: 0.950000 Total energy: -1065.356429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.356429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.356429 (E_RNA) where: Base-Base interactions energy: -641.534 where: short stacking energy: -287.504 Base-Backbone interact. energy: -1.014 local terms energy: -287.808744 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -79.454 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: 203 Temperature: 1.000000 Total energy: -1047.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.924695 (E_RNA) where: Base-Base interactions energy: -618.545 where: short stacking energy: -280.837 Base-Backbone interact. energy: -0.808 local terms energy: -291.571420 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -136.800 (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: 203 Temperature: 1.050000 Total energy: -1011.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.140928 (E_RNA) where: Base-Base interactions energy: -601.713 where: short stacking energy: -247.896 Base-Backbone interact. energy: -2.714 local terms energy: -270.713335 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: -136.800 (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: 203 Temperature: 1.100000 Total energy: -970.155416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.155416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.355416 (E_RNA) where: Base-Base interactions energy: -572.203 where: short stacking energy: -242.565 Base-Backbone interact. energy: -1.221 local terms energy: -259.931846 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: -136.800 (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: 203 Temperature: 1.150000 Total energy: -869.330751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.330751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.530751 (E_RNA) where: Base-Base interactions energy: -487.218 where: short stacking energy: -213.045 Base-Backbone interact. energy: -0.555 local terms energy: -244.758225 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -58.020 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -816.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.682143 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -208.811 Base-Backbone interact. energy: -0.589 local terms energy: -253.842600 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -57.340 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -743.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.525009 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -182.567 Base-Backbone interact. energy: 1.050 local terms energy: -214.794736 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -43.924 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -751.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.583216 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -176.185 Base-Backbone interact. energy: -1.855 local terms energy: -192.714509 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -40.376 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -705.538805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.538805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738805 (E_RNA) where: Base-Base interactions energy: -380.369 where: short stacking energy: -174.365 Base-Backbone interact. energy: 4.159 local terms energy: -210.528574 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -36.514 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1109.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.643677 (E_RNA) where: Base-Base interactions energy: -689.679 where: short stacking energy: -295.563 Base-Backbone interact. energy: -0.611 local terms energy: -284.354623 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -87.728 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: 204 Temperature: 0.950000 Total energy: -1058.718995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.718995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.918995 (E_RNA) where: Base-Base interactions energy: -636.142 where: short stacking energy: -269.295 Base-Backbone interact. energy: -2.097 local terms energy: -283.679846 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -80.417 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1041.546091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.546091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.546091 (E_RNA) where: Base-Base interactions energy: -610.701 where: short stacking energy: -285.408 Base-Backbone interact. energy: -1.368 local terms energy: -294.477169 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -92.775 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: 204 Temperature: 1.050000 Total energy: -1013.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.024648 (E_RNA) where: Base-Base interactions energy: -613.224 where: short stacking energy: -249.979 Base-Backbone interact. energy: -3.227 local terms energy: -261.573736 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -72.801 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -978.750621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.750621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.750621 (E_RNA) where: Base-Base interactions energy: -571.582 where: short stacking energy: -239.968 Base-Backbone interact. energy: -0.458 local terms energy: -271.710817 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -68.679 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: 204 Temperature: 1.150000 Total energy: -869.537343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.537343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.337343 (E_RNA) where: Base-Base interactions energy: -482.961 where: short stacking energy: -204.907 Base-Backbone interact. energy: -2.368 local terms energy: -251.008137 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -58.676 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -819.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.991743 (E_RNA) where: Base-Base interactions energy: -449.030 where: short stacking energy: -207.775 Base-Backbone interact. energy: -1.436 local terms energy: -232.525103 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: -136.800 (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: 204 Temperature: 1.250000 Total energy: -750.730812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.330812 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.171 local terms energy: -219.118502 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -43.816 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -779.179984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.179984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.179984 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -190.561 Base-Backbone interact. energy: 0.188 local terms energy: -223.444432 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -37.866 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -709.957982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.957982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157982 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.339 local terms energy: -184.893083 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 0.900000 Total energy: -1100.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.684625 (E_RNA) where: Base-Base interactions energy: -676.554 where: short stacking energy: -297.684 Base-Backbone interact. energy: -2.028 local terms energy: -285.102455 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -84.753 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1071.708311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.708311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.908311 (E_RNA) where: Base-Base interactions energy: -627.348 where: short stacking energy: -281.599 Base-Backbone interact. energy: -0.791 local terms energy: -306.769227 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 1.000000 Total energy: -1040.723604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.723604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.923604 (E_RNA) where: Base-Base interactions energy: -619.814 where: short stacking energy: -271.119 Base-Backbone interact. energy: -1.411 local terms energy: -282.698540 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 1.050000 Total energy: -1002.735047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.735047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.135047 (E_RNA) where: Base-Base interactions energy: -604.716 where: short stacking energy: -249.636 Base-Backbone interact. energy: -2.015 local terms energy: -266.404766 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -66.022 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -961.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.999403 (E_RNA) where: Base-Base interactions energy: -562.649 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.059 local terms energy: -262.291272 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 1.150000 Total energy: -887.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.037481 (E_RNA) where: Base-Base interactions energy: -496.790 where: short stacking energy: -214.077 Base-Backbone interact. energy: -0.796 local terms energy: -254.450704 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -57.689 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: 205 Temperature: 1.200000 Total energy: -819.646954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.646954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.646954 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -200.101 Base-Backbone interact. energy: -1.664 local terms energy: -242.798594 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -50.384 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -801.074707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.074707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.874707 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -196.450 Base-Backbone interact. energy: -1.317 local terms energy: -244.355022 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -51.598 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -743.037971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.637971 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -192.916 Base-Backbone interact. energy: 1.139 local terms energy: -214.470411 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -40.701 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -724.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084266 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -180.730 Base-Backbone interact. energy: -0.873 local terms energy: -184.251893 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -37.804 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1107.089033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.089033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.289033 (E_RNA) where: Base-Base interactions energy: -659.985 where: short stacking energy: -283.689 Base-Backbone interact. energy: -2.655 local terms energy: -307.649255 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 0.950000 Total energy: -1065.033872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.033872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.033872 (E_RNA) where: Base-Base interactions energy: -635.859 where: short stacking energy: -281.445 Base-Backbone interact. energy: -0.627 local terms energy: -293.548256 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -85.437 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: 206 Temperature: 1.000000 Total energy: -1027.916061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.916061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.116061 (E_RNA) where: Base-Base interactions energy: -607.545 where: short stacking energy: -257.490 Base-Backbone interact. energy: -1.386 local terms energy: -282.185231 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: -136.800 (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: -997.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.577297 (E_RNA) where: Base-Base interactions energy: -615.229 where: short stacking energy: -250.198 Base-Backbone interact. energy: -1.086 local terms energy: -244.262329 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.100000 Total energy: -985.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.102717 (E_RNA) where: Base-Base interactions energy: -584.276 where: short stacking energy: -248.182 Base-Backbone interact. energy: 0.447 local terms energy: -265.272955 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.150000 Total energy: -885.886441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.886441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.686441 (E_RNA) where: Base-Base interactions energy: -491.603 where: short stacking energy: -222.932 Base-Backbone interact. energy: -2.376 local terms energy: -258.707870 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -57.323 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -839.106966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.106966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.106966 (E_RNA) where: Base-Base interactions energy: -470.955 where: short stacking energy: -236.518 Base-Backbone interact. energy: -0.470 local terms energy: -232.681306 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -67.325 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: 206 Temperature: 1.250000 Total energy: -817.288806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.288806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.488806 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -198.748 Base-Backbone interact. energy: 0.905 local terms energy: -238.880882 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.300000 Total energy: -726.236769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.236769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236769 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -162.899 Base-Backbone interact. energy: -1.029 local terms energy: -188.739667 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -36.743 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -676.218514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018514 (E_RNA) where: Base-Base interactions energy: -362.607 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.238 local terms energy: -198.173759 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -27.661 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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1104.809605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.809605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.009605 (E_RNA) where: Base-Base interactions energy: -679.759 where: short stacking energy: -294.140 Base-Backbone interact. energy: 0.910 local terms energy: -289.161102 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -88.517 Dist. restrs. and SS energy: -136.800 (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: 207 Temperature: 0.950000 Total energy: -1063.409714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.409714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.409714 (E_RNA) where: Base-Base interactions energy: -613.310 where: short stacking energy: -265.043 Base-Backbone interact. energy: 1.736 local terms energy: -316.836069 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -88.754 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: 207 Temperature: 1.000000 Total energy: -1061.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.363025 (E_RNA) where: Base-Base interactions energy: -636.963 where: short stacking energy: -286.816 Base-Backbone interact. energy: 0.669 local terms energy: -290.069047 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -80.866 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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -983.960273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.960273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.160273 (E_RNA) where: Base-Base interactions energy: -587.694 where: short stacking energy: -246.316 Base-Backbone interact. energy: 1.960 local terms energy: -261.425817 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: -136.800 (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: 207 Temperature: 1.100000 Total energy: -987.259111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.259111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.259111 (E_RNA) where: Base-Base interactions energy: -579.649 where: short stacking energy: -236.310 Base-Backbone interact. energy: -0.413 local terms energy: -272.196305 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -75.319 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: 207 Temperature: 1.150000 Total energy: -899.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.123193 (E_RNA) where: Base-Base interactions energy: -489.531 where: short stacking energy: -229.808 Base-Backbone interact. energy: 1.100 local terms energy: -277.692805 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -74.277 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: 207 Temperature: 1.200000 Total energy: -813.651842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.651842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251842 (E_RNA) where: Base-Base interactions energy: -454.227 where: short stacking energy: -218.779 Base-Backbone interact. energy: -1.005 local terms energy: -227.020261 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -56.512 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -820.048833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.048833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.248833 (E_RNA) where: Base-Base interactions energy: -462.834 where: short stacking energy: -184.371 Base-Backbone interact. energy: -0.582 local terms energy: -228.832850 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -52.135 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -765.392435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.392435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.592435 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -193.611 Base-Backbone interact. energy: -1.191 local terms energy: -198.797100 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: -136.800 (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: 207 Temperature: 1.350000 Total energy: -692.861838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.861838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861838 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.383 local terms energy: -186.239139 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -37.376 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1079.485592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.485592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.485592 (E_RNA) where: Base-Base interactions energy: -644.470 where: short stacking energy: -303.426 Base-Backbone interact. energy: 2.028 local terms energy: -302.043520 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -87.185 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1106.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.183427 (E_RNA) where: Base-Base interactions energy: -666.648 where: short stacking energy: -280.293 Base-Backbone interact. energy: -0.721 local terms energy: -302.813984 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.000000 Total energy: -1043.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.748468 (E_RNA) where: Base-Base interactions energy: -628.411 where: short stacking energy: -274.137 Base-Backbone interact. energy: -0.456 local terms energy: -277.881078 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -78.351 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.050000 Total energy: -982.154116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.154116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.154116 (E_RNA) where: Base-Base interactions energy: -593.231 where: short stacking energy: -243.487 Base-Backbone interact. energy: 0.690 local terms energy: -254.612708 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -62.535 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: 208 Temperature: 1.100000 Total energy: -1000.849327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.849327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.849327 (E_RNA) where: Base-Base interactions energy: -607.073 where: short stacking energy: -247.603 Base-Backbone interact. energy: -3.258 local terms energy: -255.518106 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -75.032 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: 208 Temperature: 1.150000 Total energy: -889.527080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.527080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.327080 (E_RNA) where: Base-Base interactions energy: -508.046 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.932 local terms energy: -247.349376 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -58.617 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -865.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.549854 (E_RNA) where: Base-Base interactions energy: -505.681 where: short stacking energy: -245.343 Base-Backbone interact. energy: -1.321 local terms energy: -236.547694 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -66.541 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -784.712098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.712098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.912098 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -212.888 Base-Backbone interact. energy: -0.203 local terms energy: -214.953967 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.300000 Total energy: -762.112318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.112318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.112318 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.591 local terms energy: -228.372433 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -41.592 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -683.338479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.338479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938479 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -165.007 Base-Backbone interact. energy: 1.964 local terms energy: -192.453331 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -38.260 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1089.228226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.228226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.228226 (E_RNA) where: Base-Base interactions energy: -648.556 where: short stacking energy: -300.667 Base-Backbone interact. energy: -0.783 local terms energy: -304.889133 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -84.215 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1084.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.332397 (E_RNA) where: Base-Base interactions energy: -656.219 where: short stacking energy: -281.498 Base-Backbone interact. energy: -0.499 local terms energy: -292.614863 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -82.634 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: -1048.272474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.472474 (E_RNA) where: Base-Base interactions energy: -622.031 where: short stacking energy: -280.654 Base-Backbone interact. energy: -0.802 local terms energy: -288.639543 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -83.605 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1010.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.180043 (E_RNA) where: Base-Base interactions energy: -618.592 where: short stacking energy: -260.273 Base-Backbone interact. energy: 1.294 local terms energy: -257.881504 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -69.680 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -973.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.103982 (E_RNA) where: Base-Base interactions energy: -587.956 where: short stacking energy: -235.006 Base-Backbone interact. energy: 0.193 local terms energy: -249.340968 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: -136.800 (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: 209 Temperature: 1.150000 Total energy: -906.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.812160 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -232.626 Base-Backbone interact. energy: -2.674 local terms energy: -246.526975 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -65.372 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -860.145181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.145181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.145181 (E_RNA) where: Base-Base interactions energy: -490.572 where: short stacking energy: -223.749 Base-Backbone interact. energy: 2.387 local terms energy: -245.960178 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -54.192 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -767.458416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.458416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458416 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -194.538 Base-Backbone interact. energy: -0.697 local terms energy: -209.123765 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -44.067 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: 209 Temperature: 1.300000 Total energy: -770.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.879366 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -176.555 Base-Backbone interact. energy: -2.371 local terms energy: -231.690180 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -48.312 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -714.686250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.686250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686250 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -175.970 Base-Backbone interact. energy: 0.116 local terms energy: -210.382725 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -38.236 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1100.811283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.811283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.011283 (E_RNA) where: Base-Base interactions energy: -649.625 where: short stacking energy: -294.069 Base-Backbone interact. energy: 0.135 local terms energy: -314.521239 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -82.030 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1092.258825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.258825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.458825 (E_RNA) where: Base-Base interactions energy: -663.135 where: short stacking energy: -286.290 Base-Backbone interact. energy: 0.201 local terms energy: -292.525160 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: -136.800 (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: 210 Temperature: 1.000000 Total energy: -1051.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.278268 (E_RNA) where: Base-Base interactions energy: -634.602 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.973 local terms energy: -279.704070 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -74.490 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: 210 Temperature: 1.050000 Total energy: -1000.823668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.023668 (E_RNA) where: Base-Base interactions energy: -603.423 where: short stacking energy: -268.762 Base-Backbone interact. energy: 1.602 local terms energy: -262.202518 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: -136.800 (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: 210 Temperature: 1.100000 Total energy: -967.971915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.971915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.971915 (E_RNA) where: Base-Base interactions energy: -555.271 where: short stacking energy: -240.202 Base-Backbone interact. energy: -0.362 local terms energy: -277.339130 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -66.317 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: 210 Temperature: 1.150000 Total energy: -902.686134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.686134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.886134 (E_RNA) where: Base-Base interactions energy: -513.265 where: short stacking energy: -226.142 Base-Backbone interact. energy: -1.177 local terms energy: -251.444772 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -59.462 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -856.249136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.249136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.049136 (E_RNA) where: Base-Base interactions energy: -499.318 where: short stacking energy: -224.772 Base-Backbone interact. energy: -0.649 local terms energy: -232.081359 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -56.488 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -771.116113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.716113 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -203.379 Base-Backbone interact. energy: -2.015 local terms energy: -218.166711 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -42.788 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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -772.691846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.691846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.691846 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -199.380 Base-Backbone interact. energy: -0.956 local terms energy: -210.353083 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -40.114 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -695.221196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421196 (E_RNA) where: Base-Base interactions energy: -365.200 where: short stacking energy: -165.231 Base-Backbone interact. energy: -2.145 local terms energy: -218.076052 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -38.212 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1100.762690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.762690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.762690 (E_RNA) where: Base-Base interactions energy: -668.335 where: short stacking energy: -298.608 Base-Backbone interact. energy: -1.489 local terms energy: -295.938673 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -83.454 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1066.695486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.695486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.495486 (E_RNA) where: Base-Base interactions energy: -653.123 where: short stacking energy: -289.641 Base-Backbone interact. energy: 3.001 local terms energy: -283.373579 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -80.454 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: 211 Temperature: 1.000000 Total energy: -1044.774356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.774356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.774356 (E_RNA) where: Base-Base interactions energy: -631.832 where: short stacking energy: -248.477 Base-Backbone interact. energy: -1.479 local terms energy: -276.463726 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -66.353 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: 211 Temperature: 1.050000 Total energy: -1020.245814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.245814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.445814 (E_RNA) where: Base-Base interactions energy: -611.277 where: short stacking energy: -269.660 Base-Backbone interact. energy: -1.062 local terms energy: -271.106658 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: -136.800 (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: 211 Temperature: 1.100000 Total energy: -956.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.957893 (E_RNA) where: Base-Base interactions energy: -552.341 where: short stacking energy: -241.462 Base-Backbone interact. energy: -1.817 local terms energy: -272.800056 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -69.644 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: 211 Temperature: 1.150000 Total energy: -880.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.831489 (E_RNA) where: Base-Base interactions energy: -500.325 where: short stacking energy: -227.836 Base-Backbone interact. energy: -0.494 local terms energy: -246.012251 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -59.699 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: 211 Temperature: 1.200000 Total energy: -908.339044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.339044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.139044 (E_RNA) where: Base-Base interactions energy: -506.801 where: short stacking energy: -226.536 Base-Backbone interact. energy: -1.183 local terms energy: -267.155395 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -70.034 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: 211 Temperature: 1.250000 Total energy: -778.333312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.333312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.333312 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -191.154 Base-Backbone interact. energy: -1.061 local terms energy: -215.930980 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -50.374 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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -756.606153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.606153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.006153 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -186.573 Base-Backbone interact. energy: 0.229 local terms energy: -205.634526 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -43.682 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -686.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789565 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -165.123 Base-Backbone interact. energy: -1.218 local terms energy: -205.628860 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -36.980 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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1115.137986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.137986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.137986 (E_RNA) where: Base-Base interactions energy: -678.873 where: short stacking energy: -298.724 Base-Backbone interact. energy: -0.709 local terms energy: -300.556266 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -77.249 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: 212 Temperature: 0.950000 Total energy: -1067.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.745256 (E_RNA) where: Base-Base interactions energy: -626.351 where: short stacking energy: -290.484 Base-Backbone interact. energy: -0.096 local terms energy: -304.297906 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -67.520 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: -136.800 (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: 212 Temperature: 1.000000 Total energy: -1046.517838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.517838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.717838 (E_RNA) where: Base-Base interactions energy: -636.168 where: short stacking energy: -258.219 Base-Backbone interact. energy: -0.965 local terms energy: -272.585433 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: -136.800 (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: 212 Temperature: 1.050000 Total energy: -1001.660881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.660881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.260881 (E_RNA) where: Base-Base interactions energy: -597.782 where: short stacking energy: -260.457 Base-Backbone interact. energy: -1.706 local terms energy: -270.773777 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -80.586 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -958.950200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.950200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.350200 (E_RNA) where: Base-Base interactions energy: -558.270 where: short stacking energy: -239.857 Base-Backbone interact. energy: -0.322 local terms energy: -270.758342 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -78.500 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: 212 Temperature: 1.150000 Total energy: -895.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.822365 (E_RNA) where: Base-Base interactions energy: -493.542 where: short stacking energy: -204.274 Base-Backbone interact. energy: 0.950 local terms energy: -266.230842 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: -136.800 (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: 212 Temperature: 1.200000 Total energy: -883.005598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.005598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205598 (E_RNA) where: Base-Base interactions energy: -507.940 where: short stacking energy: -229.087 Base-Backbone interact. energy: -1.016 local terms energy: -237.249547 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -61.851 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -796.492068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.492068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692068 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -196.293 Base-Backbone interact. energy: -1.158 local terms energy: -231.645498 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: -136.800 (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: 212 Temperature: 1.300000 Total energy: -757.667532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.667532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.667532 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.899 local terms energy: -201.293937 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -41.851 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -681.537026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.537026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337026 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -178.988 Base-Backbone interact. energy: -1.289 local terms energy: -187.412521 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -40.878 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1105.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.680793 (E_RNA) where: Base-Base interactions energy: -677.146 where: short stacking energy: -300.219 Base-Backbone interact. energy: -0.688 local terms energy: -292.846524 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -77.857 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: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1078.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.781281 (E_RNA) where: Base-Base interactions energy: -638.011 where: short stacking energy: -275.171 Base-Backbone interact. energy: 0.054 local terms energy: -303.823795 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: -136.800 (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: 213 Temperature: 1.000000 Total energy: -1058.192705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.192705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.192705 (E_RNA) where: Base-Base interactions energy: -644.571 where: short stacking energy: -268.194 Base-Backbone interact. energy: 0.406 local terms energy: -279.028025 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -73.083 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: 213 Temperature: 1.050000 Total energy: -985.103326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.103326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.703326 (E_RNA) where: Base-Base interactions energy: -584.126 where: short stacking energy: -238.342 Base-Backbone interact. energy: -0.188 local terms energy: -269.389294 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -70.415 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -971.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.326983 (E_RNA) where: Base-Base interactions energy: -577.873 where: short stacking energy: -266.596 Base-Backbone interact. energy: -1.542 local terms energy: -267.912345 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -75.300 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -894.403133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.403133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.603133 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -225.190 Base-Backbone interact. energy: -1.269 local terms energy: -254.936287 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: -136.800 (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: 213 Temperature: 1.200000 Total energy: -892.121577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.121577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.321577 (E_RNA) where: Base-Base interactions energy: -499.902 where: short stacking energy: -208.355 Base-Backbone interact. energy: -1.026 local terms energy: -254.394225 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -136.800 (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: 213 Temperature: 1.250000 Total energy: -789.341038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.341038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.941038 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -190.232 Base-Backbone interact. energy: -1.754 local terms energy: -212.565685 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -41.201 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -721.149743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.149743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749743 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -181.303 Base-Backbone interact. energy: -1.064 local terms energy: -212.542853 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -41.423 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -687.506913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.506913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706913 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.553 local terms energy: -191.929497 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -40.541 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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1106.297661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.297661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.297661 (E_RNA) where: Base-Base interactions energy: -669.627 where: short stacking energy: -278.733 Base-Backbone interact. energy: -1.324 local terms energy: -300.347310 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -84.084 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: 214 Temperature: 0.950000 Total energy: -1055.258004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.258004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.258004 (E_RNA) where: Base-Base interactions energy: -635.579 where: short stacking energy: -284.748 Base-Backbone interact. energy: -2.139 local terms energy: -282.539416 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -81.554 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: 214 Temperature: 1.000000 Total energy: -1061.324058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.324058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.524058 (E_RNA) where: Base-Base interactions energy: -637.931 where: short stacking energy: -259.368 Base-Backbone interact. energy: -1.978 local terms energy: -284.614715 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: -136.800 (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: 214 Temperature: 1.050000 Total energy: -997.551066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.351066 (E_RNA) where: Base-Base interactions energy: -600.621 where: short stacking energy: -266.065 Base-Backbone interact. energy: -0.591 local terms energy: -263.138812 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -73.879 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -958.891593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.891593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.491593 (E_RNA) where: Base-Base interactions energy: -579.263 where: short stacking energy: -274.770 Base-Backbone interact. energy: 0.336 local terms energy: -266.564318 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -74.772 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -884.102566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.102566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.502566 (E_RNA) where: Base-Base interactions energy: -505.017 where: short stacking energy: -232.894 Base-Backbone interact. energy: -1.170 local terms energy: -248.316055 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -68.650 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -876.243728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.243728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.643728 (E_RNA) where: Base-Base interactions energy: -493.213 where: short stacking energy: -219.131 Base-Backbone interact. energy: -3.205 local terms energy: -250.225669 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -64.166 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -820.149628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.149628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.149628 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -197.347 Base-Backbone interact. energy: -1.536 local terms energy: -211.506630 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -50.974 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -702.737146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.737146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137146 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.458 local terms energy: -212.693038 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -45.822 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -697.192747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.192747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592747 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.901 local terms energy: -198.518019 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -37.207 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1109.334809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.334809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.334809 (E_RNA) where: Base-Base interactions energy: -678.107 where: short stacking energy: -286.260 Base-Backbone interact. energy: -0.320 local terms energy: -295.907752 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -81.552 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1077.458364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.458364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.658364 (E_RNA) where: Base-Base interactions energy: -650.632 where: short stacking energy: -281.705 Base-Backbone interact. energy: -0.713 local terms energy: -289.313896 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -81.503 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1037.118918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.118918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.318918 (E_RNA) where: Base-Base interactions energy: -631.344 where: short stacking energy: -279.572 Base-Backbone interact. energy: -1.742 local terms energy: -267.233065 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 1.050000 Total energy: -987.578764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.578764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.378764 (E_RNA) where: Base-Base interactions energy: -583.926 where: short stacking energy: -257.713 Base-Backbone interact. energy: -0.846 local terms energy: -278.606719 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -72.490 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -977.084177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.084177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.684177 (E_RNA) where: Base-Base interactions energy: -587.517 where: short stacking energy: -254.821 Base-Backbone interact. energy: 1.167 local terms energy: -259.334112 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -75.777 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -922.871143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.671143 (E_RNA) where: Base-Base interactions energy: -543.213 where: short stacking energy: -239.065 Base-Backbone interact. energy: -0.038 local terms energy: -246.419775 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -71.440 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -877.876582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.076582 (E_RNA) where: Base-Base interactions energy: -500.023 where: short stacking energy: -231.921 Base-Backbone interact. energy: 4.392 local terms energy: -245.445206 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 1.250000 Total energy: -858.059896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.059896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859896 (E_RNA) where: Base-Base interactions energy: -495.427 where: short stacking energy: -222.215 Base-Backbone interact. energy: -0.520 local terms energy: -228.912958 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -62.040 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -700.229224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.229224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829224 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.243 local terms energy: -200.472006 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -36.236 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -683.288212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688212 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -164.309 Base-Backbone interact. energy: 0.230 local terms energy: -200.446127 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -39.348 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1123.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.392152 (E_RNA) where: Base-Base interactions energy: -697.019 where: short stacking energy: -281.925 Base-Backbone interact. energy: 0.861 local terms energy: -292.233672 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -80.427 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: -1063.560674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.560674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.760674 (E_RNA) where: Base-Base interactions energy: -649.287 where: short stacking energy: -262.415 Base-Backbone interact. energy: 1.455 local terms energy: -278.928963 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: -136.800 (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: 216 Temperature: 1.000000 Total energy: -1049.914698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.914698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.914698 (E_RNA) where: Base-Base interactions energy: -613.895 where: short stacking energy: -266.341 Base-Backbone interact. energy: -0.553 local terms energy: -300.467029 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -79.329 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1017.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.913310 (E_RNA) where: Base-Base interactions energy: -604.000 where: short stacking energy: -268.563 Base-Backbone interact. energy: -0.945 local terms energy: -289.967761 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -77.174 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -975.910387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.910387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.910387 (E_RNA) where: Base-Base interactions energy: -569.212 where: short stacking energy: -250.617 Base-Backbone interact. energy: -1.720 local terms energy: -269.978195 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -73.140 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: 216 Temperature: 1.150000 Total energy: -923.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.283813 (E_RNA) where: Base-Base interactions energy: -523.280 where: short stacking energy: -225.173 Base-Backbone interact. energy: -2.127 local terms energy: -260.876717 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -70.717 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -869.162975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.162975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.162975 (E_RNA) where: Base-Base interactions energy: -501.331 where: short stacking energy: -207.571 Base-Backbone interact. energy: -1.179 local terms energy: -231.652958 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -53.329 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: 216 Temperature: 1.250000 Total energy: -845.072113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.072113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.872113 (E_RNA) where: Base-Base interactions energy: -480.007 where: short stacking energy: -207.876 Base-Backbone interact. energy: 1.411 local terms energy: -233.275840 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -53.313 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -709.136991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.136991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336991 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -171.248 Base-Backbone interact. energy: -1.674 local terms energy: -212.872043 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -38.593 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -683.972831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.972831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372832 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.566 local terms energy: -198.811517 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -36.465 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1117.171698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.171698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.971698 (E_RNA) where: Base-Base interactions energy: -679.359 where: short stacking energy: -286.053 Base-Backbone interact. energy: -0.789 local terms energy: -303.823509 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -82.034 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1047.504499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.504499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.704499 (E_RNA) where: Base-Base interactions energy: -646.881 where: short stacking energy: -264.471 Base-Backbone interact. energy: -2.161 local terms energy: -261.662808 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -73.713 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1040.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.816072 (E_RNA) where: Base-Base interactions energy: -614.773 where: short stacking energy: -283.388 Base-Backbone interact. energy: -0.820 local terms energy: -290.223173 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -86.986 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: 217 Temperature: 1.050000 Total energy: -1007.629572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.629572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.429572 (E_RNA) where: Base-Base interactions energy: -606.901 where: short stacking energy: -271.430 Base-Backbone interact. energy: -1.909 local terms energy: -265.620205 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -73.430 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -962.083725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.083725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.683725 (E_RNA) where: Base-Base interactions energy: -566.644 where: short stacking energy: -246.681 Base-Backbone interact. energy: -1.593 local terms energy: -271.447133 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -70.693 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -931.004850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.004850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.204850 (E_RNA) where: Base-Base interactions energy: -547.409 where: short stacking energy: -241.930 Base-Backbone interact. energy: -1.624 local terms energy: -245.172171 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: -136.800 (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: 217 Temperature: 1.200000 Total energy: -920.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.943915 (E_RNA) where: Base-Base interactions energy: -533.427 where: short stacking energy: -220.550 Base-Backbone interact. energy: -1.601 local terms energy: -253.916186 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -58.295 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -858.535454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.535454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.535454 (E_RNA) where: Base-Base interactions energy: -478.049 where: short stacking energy: -216.544 Base-Backbone interact. energy: -0.712 local terms energy: -244.774795 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -57.602 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -717.950730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.950730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950730 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -185.357 Base-Backbone interact. energy: -1.656 local terms energy: -206.623641 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -35.390 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -683.271539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.271539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871539 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -151.211 Base-Backbone interact. energy: 1.373 local terms energy: -209.722207 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.040 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1109.107506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.107506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.107506 (E_RNA) where: Base-Base interactions energy: -671.481 where: short stacking energy: -288.748 Base-Backbone interact. energy: -1.339 local terms energy: -301.287838 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -86.168 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1085.811774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.811774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.011774 (E_RNA) where: Base-Base interactions energy: -661.849 where: short stacking energy: -272.646 Base-Backbone interact. energy: -1.990 local terms energy: -285.172872 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -136.800 (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: 218 Temperature: 1.000000 Total energy: -1043.522800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.522800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.522800 (E_RNA) where: Base-Base interactions energy: -614.085 where: short stacking energy: -271.781 Base-Backbone interact. energy: -3.504 local terms energy: -290.934227 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -78.179 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: 218 Temperature: 1.050000 Total energy: -1031.803816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.803816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.803816 (E_RNA) where: Base-Base interactions energy: -609.001 where: short stacking energy: -259.818 Base-Backbone interact. energy: -2.054 local terms energy: -285.749237 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -75.075 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -952.556711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.556711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.956711 (E_RNA) where: Base-Base interactions energy: -560.369 where: short stacking energy: -244.922 Base-Backbone interact. energy: -0.739 local terms energy: -261.848579 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -67.590 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -899.734277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.734277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.334277 (E_RNA) where: Base-Base interactions energy: -516.595 where: short stacking energy: -228.364 Base-Backbone interact. energy: 0.773 local terms energy: -252.512624 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -72.231 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -865.245152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.245152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.445152 (E_RNA) where: Base-Base interactions energy: -497.971 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.370 local terms energy: -239.103609 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -58.732 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -847.352613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.352613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.352613 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -198.192 Base-Backbone interact. energy: 0.182 local terms energy: -242.345703 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -52.089 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: 218 Temperature: 1.300000 Total energy: -703.727790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.727790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327790 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -169.668 Base-Backbone interact. energy: -1.455 local terms energy: -186.883710 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -39.648 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -724.808816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.808816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208816 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -193.607 Base-Backbone interact. energy: -1.233 local terms energy: -194.161061 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.559 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1108.478456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.678456 (E_RNA) where: Base-Base interactions energy: -680.667 where: short stacking energy: -277.205 Base-Backbone interact. energy: -0.271 local terms energy: -290.740865 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -83.150 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1067.722517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.722517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.722517 (E_RNA) where: Base-Base interactions energy: -658.675 where: short stacking energy: -266.851 Base-Backbone interact. energy: 0.690 local terms energy: -274.737130 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -70.529 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: 219 Temperature: 1.000000 Total energy: -1039.750106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.750106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.950106 (E_RNA) where: Base-Base interactions energy: -615.499 where: short stacking energy: -272.543 Base-Backbone interact. energy: -1.818 local terms energy: -285.632581 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -80.409 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1002.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.335172 (E_RNA) where: Base-Base interactions energy: -606.632 where: short stacking energy: -269.316 Base-Backbone interact. energy: -0.592 local terms energy: -264.112028 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -78.118 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -952.248742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.248742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.848742 (E_RNA) where: Base-Base interactions energy: -567.201 where: short stacking energy: -246.835 Base-Backbone interact. energy: 0.105 local terms energy: -262.753443 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -59.350 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -892.536248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.536248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.536248 (E_RNA) where: Base-Base interactions energy: -508.368 where: short stacking energy: -235.304 Base-Backbone interact. energy: -1.325 local terms energy: -247.842826 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -68.364 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -853.893055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.893055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.693055 (E_RNA) where: Base-Base interactions energy: -480.274 where: short stacking energy: -204.974 Base-Backbone interact. energy: -0.295 local terms energy: -240.124087 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -53.105 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -852.391917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.391917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.391917 (E_RNA) where: Base-Base interactions energy: -480.337 where: short stacking energy: -211.576 Base-Backbone interact. energy: -1.210 local terms energy: -235.844368 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -58.745 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: 219 Temperature: 1.300000 Total energy: -733.540536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.540536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940536 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -182.783 Base-Backbone interact. energy: -0.110 local terms energy: -202.024727 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -42.864 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -734.208367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.208367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608367 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.905 local terms energy: -217.704388 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -43.875 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1108.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.161370 (E_RNA) where: Base-Base interactions energy: -666.445 where: short stacking energy: -279.412 Base-Backbone interact. energy: -2.000 local terms energy: -303.716070 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -79.888 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 0.950000 Total energy: -1072.654486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.654486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.654486 (E_RNA) where: Base-Base interactions energy: -647.974 where: short stacking energy: -274.662 Base-Backbone interact. energy: -1.789 local terms energy: -287.890729 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -80.343 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: 220 Temperature: 1.000000 Total energy: -1030.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.826946 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -257.751 Base-Backbone interact. energy: -1.071 local terms energy: -290.693977 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 1.050000 Total energy: -1018.679544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.679544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.679544 (E_RNA) where: Base-Base interactions energy: -600.027 where: short stacking energy: -257.408 Base-Backbone interact. energy: -1.770 local terms energy: -281.882880 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -84.342 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -967.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.816646 (E_RNA) where: Base-Base interactions energy: -587.487 where: short stacking energy: -246.968 Base-Backbone interact. energy: -0.127 local terms energy: -255.202090 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -63.317 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -881.146880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.146880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146880 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -223.808 Base-Backbone interact. energy: -1.784 local terms energy: -234.988068 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -62.480 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: 220 Temperature: 1.200000 Total energy: -847.118489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.918489 (E_RNA) where: Base-Base interactions energy: -483.596 where: short stacking energy: -209.477 Base-Backbone interact. energy: -0.694 local terms energy: -229.629377 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -62.921 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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -801.088877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.088877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.688877 (E_RNA) where: Base-Base interactions energy: -462.572 where: short stacking energy: -189.962 Base-Backbone interact. energy: 2.202 local terms energy: -209.318848 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.954 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -746.308426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.308426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.108426 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -184.638 Base-Backbone interact. energy: -2.042 local terms energy: -211.914889 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.629 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -746.891897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.891897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291897 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.852 local terms energy: -206.757132 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -39.985 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1103.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.508411 (E_RNA) where: Base-Base interactions energy: -665.956 where: short stacking energy: -285.846 Base-Backbone interact. energy: 0.288 local terms energy: -300.840046 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -85.092 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 0.950000 Total energy: -1094.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.380142 (E_RNA) where: Base-Base interactions energy: -660.724 where: short stacking energy: -282.354 Base-Backbone interact. energy: -1.904 local terms energy: -296.752311 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -81.475 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: 221 Temperature: 1.000000 Total energy: -1048.648277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.648277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.648277 (E_RNA) where: Base-Base interactions energy: -622.733 where: short stacking energy: -284.753 Base-Backbone interact. energy: -0.387 local terms energy: -290.529088 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -83.386 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -977.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.043883 (E_RNA) where: Base-Base interactions energy: -575.446 where: short stacking energy: -252.938 Base-Backbone interact. energy: -0.466 local terms energy: -275.132591 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -72.371 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -964.619002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.619002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.819002 (E_RNA) where: Base-Base interactions energy: -581.191 where: short stacking energy: -243.351 Base-Backbone interact. energy: 0.371 local terms energy: -246.998992 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 1.150000 Total energy: -911.114310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.114310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.714310 (E_RNA) where: Base-Base interactions energy: -535.924 where: short stacking energy: -230.931 Base-Backbone interact. energy: -1.675 local terms energy: -242.115724 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -59.775 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -836.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.445051 (E_RNA) where: Base-Base interactions energy: -472.230 where: short stacking energy: -196.831 Base-Backbone interact. energy: 0.371 local terms energy: -229.585592 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -46.962 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -825.507764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.507764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.507764 (E_RNA) where: Base-Base interactions energy: -468.576 where: short stacking energy: -187.309 Base-Backbone interact. energy: -0.214 local terms energy: -221.717893 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -54.385 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -753.343711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.343711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.743711 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -172.988 Base-Backbone interact. energy: -1.201 local terms energy: -222.754896 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -44.830 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -703.857154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.857154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857154 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -183.381 Base-Backbone interact. energy: 0.589 local terms energy: -204.373334 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -42.211 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1113.019028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.019028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.019028 (E_RNA) where: Base-Base interactions energy: -683.497 where: short stacking energy: -288.076 Base-Backbone interact. energy: 1.865 local terms energy: -296.387090 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -83.219 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: 222 Temperature: 0.950000 Total energy: -1076.126860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.126860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.326860 (E_RNA) where: Base-Base interactions energy: -656.161 where: short stacking energy: -284.133 Base-Backbone interact. energy: 0.148 local terms energy: -283.313857 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -83.414 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1046.453897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.453897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.653897 (E_RNA) where: Base-Base interactions energy: -626.757 where: short stacking energy: -267.489 Base-Backbone interact. energy: 0.149 local terms energy: -283.046052 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -39.523 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -998.496462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.496462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.296462 (E_RNA) where: Base-Base interactions energy: -593.597 where: short stacking energy: -283.754 Base-Backbone interact. energy: -0.656 local terms energy: -280.043964 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -78.607 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -993.059964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.059964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.059964 (E_RNA) where: Base-Base interactions energy: -589.914 where: short stacking energy: -267.407 Base-Backbone interact. energy: -0.596 local terms energy: -267.550323 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -72.186 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: 222 Temperature: 1.150000 Total energy: -854.962240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.962240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.562240 (E_RNA) where: Base-Base interactions energy: -474.155 where: short stacking energy: -214.368 Base-Backbone interact. energy: -1.418 local terms energy: -247.989461 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -57.113 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: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -900.332508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.332508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.332508 (E_RNA) where: Base-Base interactions energy: -519.053 where: short stacking energy: -221.650 Base-Backbone interact. energy: -0.798 local terms energy: -254.481064 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -66.210 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -804.733721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.733721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.933721 (E_RNA) where: Base-Base interactions energy: -458.621 where: short stacking energy: -220.470 Base-Backbone interact. energy: -1.051 local terms energy: -217.262421 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -52.630 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -731.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286758 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -172.966 Base-Backbone interact. energy: -1.263 local terms energy: -215.988933 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -42.778 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -757.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.801297 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -198.625 Base-Backbone interact. energy: 0.486 local terms energy: -210.255401 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -46.819 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1101.159936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.159936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.359936 (E_RNA) where: Base-Base interactions energy: -661.277 where: short stacking energy: -284.224 Base-Backbone interact. energy: -3.555 local terms energy: -299.527963 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: -136.800 (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: 223 Temperature: 0.950000 Total energy: -1065.500964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.500964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.700964 (E_RNA) where: Base-Base interactions energy: -629.249 where: short stacking energy: -266.500 Base-Backbone interact. energy: -2.731 local terms energy: -296.720917 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -82.594 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1076.418870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.418870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.218870 (E_RNA) where: Base-Base interactions energy: -654.867 where: short stacking energy: -277.101 Base-Backbone interact. energy: -3.114 local terms energy: -285.237677 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -83.411 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1002.576610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.176610 (E_RNA) where: Base-Base interactions energy: -599.540 where: short stacking energy: -269.631 Base-Backbone interact. energy: -0.213 local terms energy: -280.422797 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -79.399 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -981.542679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.542679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.542679 (E_RNA) where: Base-Base interactions energy: -588.322 where: short stacking energy: -247.956 Base-Backbone interact. energy: -2.227 local terms energy: -255.993288 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -70.765 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -931.289669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.289669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.089669 (E_RNA) where: Base-Base interactions energy: -555.686 where: short stacking energy: -234.130 Base-Backbone interact. energy: 2.284 local terms energy: -244.687967 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -60.916 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: 223 Temperature: 1.200000 Total energy: -855.186968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.186968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.986968 (E_RNA) where: Base-Base interactions energy: -482.527 where: short stacking energy: -217.778 Base-Backbone interact. energy: -1.571 local terms energy: -237.888674 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -59.132 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -795.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.882830 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -188.472 Base-Backbone interact. energy: -0.447 local terms energy: -215.635486 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -41.826 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -740.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.711715 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.876 local terms energy: -228.901050 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -719.564001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.564001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564001 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -175.336 Base-Backbone interact. energy: 1.548 local terms energy: -215.240780 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -42.364 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1091.525340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.525340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.725340 (E_RNA) where: Base-Base interactions energy: -655.437 where: short stacking energy: -281.874 Base-Backbone interact. energy: -0.739 local terms energy: -298.549236 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -80.878 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1065.173434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.173434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.373434 (E_RNA) where: Base-Base interactions energy: -636.809 where: short stacking energy: -285.137 Base-Backbone interact. energy: -0.994 local terms energy: -290.570512 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -88.161 Dist. restrs. and SS energy: -136.800 (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: 224 Temperature: 1.000000 Total energy: -1073.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.171473 (E_RNA) where: Base-Base interactions energy: -671.150 where: short stacking energy: -282.422 Base-Backbone interact. energy: -0.870 local terms energy: -266.151808 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -77.159 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -978.677180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.677180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.077180 (E_RNA) where: Base-Base interactions energy: -577.422 where: short stacking energy: -251.947 Base-Backbone interact. energy: -0.516 local terms energy: -280.139224 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -77.257 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -987.755961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.755961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.755961 (E_RNA) where: Base-Base interactions energy: -590.446 where: short stacking energy: -253.171 Base-Backbone interact. energy: 0.882 local terms energy: -263.191944 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -79.216 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -925.539494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.539494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.539494 (E_RNA) where: Base-Base interactions energy: -538.393 where: short stacking energy: -214.738 Base-Backbone interact. energy: -0.428 local terms energy: -251.718983 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -55.730 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -820.172671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.172671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.372671 (E_RNA) where: Base-Base interactions energy: -481.874 where: short stacking energy: -206.169 Base-Backbone interact. energy: -1.674 local terms energy: -208.823993 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.131 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -789.577665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.577665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.577665 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -188.502 Base-Backbone interact. energy: 0.279 local terms energy: -219.972130 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -731.506400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.506400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706400 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -170.758 Base-Backbone interact. energy: 0.503 local terms energy: -211.623777 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -41.285 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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -715.554448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.554448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754448 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -181.614 Base-Backbone interact. energy: 0.444 local terms energy: -192.286020 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -40.734 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1098.262047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.262047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.262047 (E_RNA) where: Base-Base interactions energy: -670.859 where: short stacking energy: -288.109 Base-Backbone interact. energy: -2.543 local terms energy: -289.859752 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -81.286 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: 225 Temperature: 0.950000 Total energy: -1076.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.555975 (E_RNA) where: Base-Base interactions energy: -658.794 where: short stacking energy: -269.844 Base-Backbone interact. energy: -2.180 local terms energy: -280.581791 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -80.153 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: 225 Temperature: 1.000000 Total energy: -1059.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.061708 (E_RNA) where: Base-Base interactions energy: -632.548 where: short stacking energy: -272.950 Base-Backbone interact. energy: -0.444 local terms energy: -291.070448 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -83.796 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -988.607183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.207183 (E_RNA) where: Base-Base interactions energy: -593.401 where: short stacking energy: -278.893 Base-Backbone interact. energy: -1.265 local terms energy: -271.541149 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -77.807 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1007.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.007381 (E_RNA) where: Base-Base interactions energy: -599.891 where: short stacking energy: -252.096 Base-Backbone interact. energy: -0.563 local terms energy: -271.553670 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -68.063 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -921.932303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.932303 (E_RNA) where: Base-Base interactions energy: -545.889 where: short stacking energy: -236.108 Base-Backbone interact. energy: 3.053 local terms energy: -244.096256 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -55.420 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -877.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.899294 (E_RNA) where: Base-Base interactions energy: -492.756 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.489 local terms energy: -247.654348 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: -136.800 (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: 225 Temperature: 1.250000 Total energy: -765.915550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.515550 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -203.210 Base-Backbone interact. energy: 0.759 local terms energy: -234.431521 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -50.116 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -758.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.834334 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -187.211 Base-Backbone interact. energy: 1.216 local terms energy: -212.237994 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: -136.800 (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: 225 Temperature: 1.350000 Total energy: -697.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675078 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -184.422 Base-Backbone interact. energy: -1.399 local terms energy: -199.491014 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -45.422 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1095.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.419839 (E_RNA) where: Base-Base interactions energy: -666.086 where: short stacking energy: -275.206 Base-Backbone interact. energy: -1.011 local terms energy: -293.322728 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -77.663 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: 226 Temperature: 0.950000 Total energy: -1101.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.535310 (E_RNA) where: Base-Base interactions energy: -677.288 where: short stacking energy: -279.344 Base-Backbone interact. energy: -0.749 local terms energy: -288.498890 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -78.959 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1052.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.868653 (E_RNA) where: Base-Base interactions energy: -628.836 where: short stacking energy: -272.070 Base-Backbone interact. energy: -0.378 local terms energy: -286.654950 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -83.023 Dist. restrs. and SS energy: -136.800 (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: 226 Temperature: 1.050000 Total energy: -993.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.920278 (E_RNA) where: Base-Base interactions energy: -600.815 where: short stacking energy: -271.086 Base-Backbone interact. energy: -0.263 local terms energy: -269.842131 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -79.881 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1017.501777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.501777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.701777 (E_RNA) where: Base-Base interactions energy: -592.047 where: short stacking energy: -262.602 Base-Backbone interact. energy: 0.052 local terms energy: -288.706547 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: -136.800 (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: 226 Temperature: 1.150000 Total energy: -941.005061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.005061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.005061 (E_RNA) where: Base-Base interactions energy: -541.725 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.888 local terms energy: -263.391638 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -69.605 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -865.308054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.308054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.508054 (E_RNA) where: Base-Base interactions energy: -495.170 where: short stacking energy: -217.508 Base-Backbone interact. energy: -1.072 local terms energy: -232.266541 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: -136.800 (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: 226 Temperature: 1.250000 Total energy: -758.518830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.518830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.718830 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -200.417 Base-Backbone interact. energy: -1.038 local terms energy: -207.961318 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -43.058 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -747.239872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.239872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.839872 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -186.340 Base-Backbone interact. energy: -0.559 local terms energy: -221.075487 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -48.607 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -744.332091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.332091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332091 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -173.150 Base-Backbone interact. energy: 0.539 local terms energy: -209.583127 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -36.421 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1105.942999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.942999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.942999 (E_RNA) where: Base-Base interactions energy: -668.044 where: short stacking energy: -284.451 Base-Backbone interact. energy: -1.373 local terms energy: -301.526042 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -84.159 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: 227 Temperature: 0.950000 Total energy: -1091.794475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.794475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.994475 (E_RNA) where: Base-Base interactions energy: -672.532 where: short stacking energy: -278.620 Base-Backbone interact. energy: -0.231 local terms energy: -282.230734 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -78.699 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 1.000000 Total energy: -1043.859541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.859541 (E_RNA) where: Base-Base interactions energy: -626.918 where: short stacking energy: -271.763 Base-Backbone interact. energy: -0.718 local terms energy: -281.224146 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -83.038 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1059.328119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.328119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.328119 (E_RNA) where: Base-Base interactions energy: -620.304 where: short stacking energy: -270.303 Base-Backbone interact. energy: -0.250 local terms energy: -303.773944 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -88.251 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -966.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.677761 (E_RNA) where: Base-Base interactions energy: -591.741 where: short stacking energy: -261.447 Base-Backbone interact. energy: 1.939 local terms energy: -250.876121 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -69.712 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -905.146022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.146022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.946022 (E_RNA) where: Base-Base interactions energy: -533.529 where: short stacking energy: -223.723 Base-Backbone interact. energy: -1.228 local terms energy: -237.188935 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -59.094 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: 227 Temperature: 1.200000 Total energy: -847.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.136330 (E_RNA) where: Base-Base interactions energy: -485.983 where: short stacking energy: -210.256 Base-Backbone interact. energy: -0.558 local terms energy: -225.594870 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -60.841 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -741.450359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.450359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.050359 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -189.588 Base-Backbone interact. energy: -1.112 local terms energy: -216.265897 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -43.918 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -754.784950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.784950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.784950 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.646 local terms energy: -186.604853 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -51.702 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -714.812504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.812504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212504 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.983 local terms energy: -206.166365 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -39.523 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1112.504973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.504973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.704973 (E_RNA) where: Base-Base interactions energy: -675.667 where: short stacking energy: -282.652 Base-Backbone interact. energy: -1.829 local terms energy: -298.208879 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -87.122 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1082.740205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.740205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.740205 (E_RNA) where: Base-Base interactions energy: -669.433 where: short stacking energy: -274.909 Base-Backbone interact. energy: -0.237 local terms energy: -278.070332 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -77.155 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: 228 Temperature: 1.000000 Total energy: -1045.950199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.950199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.150199 (E_RNA) where: Base-Base interactions energy: -609.306 where: short stacking energy: -262.835 Base-Backbone interact. energy: -0.103 local terms energy: -299.741605 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -82.808 Dist. restrs. and SS energy: -136.800 (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: 228 Temperature: 1.050000 Total energy: -1028.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.832453 (E_RNA) where: Base-Base interactions energy: -611.006 where: short stacking energy: -264.496 Base-Backbone interact. energy: -1.624 local terms energy: -279.203099 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: -136.800 (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: 228 Temperature: 1.100000 Total energy: -967.429002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.429002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.829002 (E_RNA) where: Base-Base interactions energy: -577.543 where: short stacking energy: -243.363 Base-Backbone interact. energy: -0.808 local terms energy: -268.477947 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -68.936 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -935.593954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.593954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.593954 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -221.451 Base-Backbone interact. energy: -0.254 local terms energy: -251.837055 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -66.639 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -790.811208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.411208 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -196.321 Base-Backbone interact. energy: 0.412 local terms energy: -246.905917 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -45.895 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -798.422029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.422029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.222029 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -193.254 Base-Backbone interact. energy: 0.414 local terms energy: -232.851672 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -49.082 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -744.423421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.423421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.023421 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -180.295 Base-Backbone interact. energy: -1.682 local terms energy: -193.045213 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -35.095 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -714.806554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.806554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806554 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.225 local terms energy: -198.030000 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -51.866 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1121.841080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.841080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.641080 (E_RNA) where: Base-Base interactions energy: -672.940 where: short stacking energy: -292.195 Base-Backbone interact. energy: -4.984 local terms energy: -310.717021 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -87.155 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1084.588025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.588025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.788025 (E_RNA) where: Base-Base interactions energy: -655.383 where: short stacking energy: -265.882 Base-Backbone interact. energy: -3.936 local terms energy: -288.469922 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -78.847 Dist. restrs. and SS energy: -136.800 (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: 229 Temperature: 1.000000 Total energy: -1048.860970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.860970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.860970 (E_RNA) where: Base-Base interactions energy: -634.306 where: short stacking energy: -280.702 Base-Backbone interact. energy: -1.829 local terms energy: -277.726314 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -79.647 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: 229 Temperature: 1.050000 Total energy: -1020.081747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.081747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.881747 (E_RNA) where: Base-Base interactions energy: -616.727 where: short stacking energy: -257.050 Base-Backbone interact. energy: -1.110 local terms energy: -269.044895 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -78.740 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -956.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.707728 (E_RNA) where: Base-Base interactions energy: -570.514 where: short stacking energy: -253.216 Base-Backbone interact. energy: -3.052 local terms energy: -260.142456 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -72.627 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -942.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.171618 (E_RNA) where: Base-Base interactions energy: -551.566 where: short stacking energy: -236.787 Base-Backbone interact. energy: -0.701 local terms energy: -254.904458 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -72.358 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -791.327175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.327175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.927175 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -200.116 Base-Backbone interact. energy: -1.189 local terms energy: -223.689710 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -48.883 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -782.910417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.910417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.310417 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.615 local terms energy: -232.141947 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -54.157 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -742.738129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.738129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.738129 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -176.581 Base-Backbone interact. energy: -1.968 local terms energy: -225.801894 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -41.870 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -716.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943915 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -174.493 Base-Backbone interact. energy: 1.552 local terms energy: -182.054167 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -36.302 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1094.869891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.869891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.669891 (E_RNA) where: Base-Base interactions energy: -661.508 where: short stacking energy: -267.306 Base-Backbone interact. energy: -2.239 local terms energy: -297.922551 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -77.318 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1097.563820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.563820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.763820 (E_RNA) where: Base-Base interactions energy: -661.077 where: short stacking energy: -284.193 Base-Backbone interact. energy: -3.376 local terms energy: -296.311369 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -81.392 Dist. restrs. and SS energy: -136.800 (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: 230 Temperature: 1.000000 Total energy: -1032.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.928024 (E_RNA) where: Base-Base interactions energy: -613.454 where: short stacking energy: -278.820 Base-Backbone interact. energy: -0.360 local terms energy: -282.114097 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -136.800 (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: 230 Temperature: 1.050000 Total energy: -1020.163554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.163554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.963554 (E_RNA) where: Base-Base interactions energy: -602.097 where: short stacking energy: -249.065 Base-Backbone interact. energy: -1.747 local terms energy: -283.120004 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -80.470 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -968.548835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.548835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.148835 (E_RNA) where: Base-Base interactions energy: -575.566 where: short stacking energy: -251.153 Base-Backbone interact. energy: -1.176 local terms energy: -269.406888 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -68.473 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -938.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.443989 (E_RNA) where: Base-Base interactions energy: -552.892 where: short stacking energy: -241.644 Base-Backbone interact. energy: -0.108 local terms energy: -252.444848 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -63.472 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: 230 Temperature: 1.200000 Total energy: -842.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.247438 (E_RNA) where: Base-Base interactions energy: -488.251 where: short stacking energy: -213.604 Base-Backbone interact. energy: -2.507 local terms energy: -220.489626 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -49.639 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -729.495946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295946 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.458 local terms energy: -197.556806 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.791 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -783.418956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.418956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.618956 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -203.931 Base-Backbone interact. energy: -1.072 local terms energy: -235.120856 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -52.800 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -705.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237595 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -163.713 Base-Backbone interact. energy: 1.852 local terms energy: -207.511275 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -36.787 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1103.297608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.297608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.697608 (E_RNA) where: Base-Base interactions energy: -673.907 where: short stacking energy: -275.836 Base-Backbone interact. energy: -2.636 local terms energy: -297.154823 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -79.696 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1093.842110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.842110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.042110 (E_RNA) where: Base-Base interactions energy: -647.582 where: short stacking energy: -287.306 Base-Backbone interact. energy: -1.755 local terms energy: -307.705220 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -85.842 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1026.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.223958 (E_RNA) where: Base-Base interactions energy: -610.941 where: short stacking energy: -268.675 Base-Backbone interact. energy: -0.034 local terms energy: -280.248999 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -78.394 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -989.157103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.157103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.157103 (E_RNA) where: Base-Base interactions energy: -590.905 where: short stacking energy: -250.414 Base-Backbone interact. energy: 0.373 local terms energy: -272.624983 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -70.795 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1011.707588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.707588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.907588 (E_RNA) where: Base-Base interactions energy: -600.858 where: short stacking energy: -264.847 Base-Backbone interact. energy: -0.794 local terms energy: -273.255511 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -136.800 (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: 231 Temperature: 1.150000 Total energy: -930.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.349543 (E_RNA) where: Base-Base interactions energy: -561.058 where: short stacking energy: -224.796 Base-Backbone interact. energy: -2.937 local terms energy: -233.355261 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -59.572 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: 231 Temperature: 1.200000 Total energy: -802.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.492010 (E_RNA) where: Base-Base interactions energy: -449.894 where: short stacking energy: -194.739 Base-Backbone interact. energy: -1.652 local terms energy: -215.946373 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -762.249363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.249363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.649363 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -200.578 Base-Backbone interact. energy: -1.678 local terms energy: -220.494526 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -41.210 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -753.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.150525 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -195.183 Base-Backbone interact. energy: -0.267 local terms energy: -206.871838 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -44.435 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -691.722710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.722710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922710 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.902 local terms energy: -198.549812 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -32.727 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1098.756027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.756027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.956027 (E_RNA) where: Base-Base interactions energy: -672.706 where: short stacking energy: -282.693 Base-Backbone interact. energy: -0.829 local terms energy: -288.420980 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -80.784 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1073.014793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.014793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.014793 (E_RNA) where: Base-Base interactions energy: -664.558 where: short stacking energy: -270.161 Base-Backbone interact. energy: 0.400 local terms energy: -273.857580 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -76.429 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: 232 Temperature: 1.000000 Total energy: -1003.284014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.284014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.284014 (E_RNA) where: Base-Base interactions energy: -597.157 where: short stacking energy: -246.463 Base-Backbone interact. energy: -0.066 local terms energy: -271.060110 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -76.706 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -964.031938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.031938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.031938 (E_RNA) where: Base-Base interactions energy: -565.956 where: short stacking energy: -255.398 Base-Backbone interact. energy: -0.967 local terms energy: -271.108710 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -67.283 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1027.280580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.280580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.480580 (E_RNA) where: Base-Base interactions energy: -621.330 where: short stacking energy: -275.720 Base-Backbone interact. energy: -0.698 local terms energy: -268.452824 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: -136.800 (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: 232 Temperature: 1.150000 Total energy: -932.693261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.693261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.893261 (E_RNA) where: Base-Base interactions energy: -550.199 where: short stacking energy: -230.641 Base-Backbone interact. energy: -0.449 local terms energy: -245.244969 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: -136.800 (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: 232 Temperature: 1.200000 Total energy: -813.301229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.301229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501229 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -193.373 Base-Backbone interact. energy: 0.870 local terms energy: -230.773074 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: -136.800 (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: 232 Temperature: 1.250000 Total energy: -766.147888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.147888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.147888 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -195.716 Base-Backbone interact. energy: -1.659 local terms energy: -210.168582 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -36.892 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -703.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409322 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -185.979 Base-Backbone interact. energy: 2.082 local terms energy: -205.598594 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -47.805 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -706.895320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.895320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095320 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.278 local terms energy: -187.526176 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.268 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1110.325427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.325427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.525427 (E_RNA) where: Base-Base interactions energy: -665.037 where: short stacking energy: -277.425 Base-Backbone interact. energy: -0.383 local terms energy: -308.105271 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: -136.800 (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: -1077.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.476342 (E_RNA) where: Base-Base interactions energy: -653.837 where: short stacking energy: -262.595 Base-Backbone interact. energy: -3.011 local terms energy: -283.628424 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -70.248 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1021.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.148311 (E_RNA) where: Base-Base interactions energy: -605.913 where: short stacking energy: -272.003 Base-Backbone interact. energy: 0.954 local terms energy: -280.189099 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -81.078 Dist. restrs. and SS energy: -136.800 (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: 233 Temperature: 1.050000 Total energy: -1025.918007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.918007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.118007 (E_RNA) where: Base-Base interactions energy: -619.442 where: short stacking energy: -280.041 Base-Backbone interact. energy: -1.036 local terms energy: -268.640296 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: -136.800 (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: 233 Temperature: 1.100000 Total energy: -970.178581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.178581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.178581 (E_RNA) where: Base-Base interactions energy: -586.599 where: short stacking energy: -253.293 Base-Backbone interact. energy: 1.299 local terms energy: -258.878430 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -73.169 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -914.948544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.948544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.148544 (E_RNA) where: Base-Base interactions energy: -551.560 where: short stacking energy: -218.936 Base-Backbone interact. energy: -1.847 local terms energy: -224.740955 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: -136.800 (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: 233 Temperature: 1.200000 Total energy: -814.775633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.775633 (E_RNA) where: Base-Base interactions energy: -463.371 where: short stacking energy: -205.796 Base-Backbone interact. energy: 2.322 local terms energy: -218.726529 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.809 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -767.388630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.388630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.788630 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.550 local terms energy: -227.746488 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -50.526 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -739.203591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.203591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.003591 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -186.365 Base-Backbone interact. energy: -1.787 local terms energy: -227.364958 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -57.480 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -698.543000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.543000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543000 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.890 local terms energy: -206.519606 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -43.486 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1105.937990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.937990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.937990 (E_RNA) where: Base-Base interactions energy: -677.380 where: short stacking energy: -286.234 Base-Backbone interact. energy: -2.332 local terms energy: -291.225563 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -83.137 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: 234 Temperature: 0.950000 Total energy: -1098.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.453543 (E_RNA) where: Base-Base interactions energy: -664.647 where: short stacking energy: -275.028 Base-Backbone interact. energy: -0.691 local terms energy: -298.115915 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -81.742 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: 234 Temperature: 1.000000 Total energy: -1013.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.087292 (E_RNA) where: Base-Base interactions energy: -586.292 where: short stacking energy: -258.410 Base-Backbone interact. energy: -1.809 local terms energy: -288.986140 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -78.152 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1013.323698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.323698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.923698 (E_RNA) where: Base-Base interactions energy: -597.027 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.466 local terms energy: -284.431354 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -80.905 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -962.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.444576 (E_RNA) where: Base-Base interactions energy: -579.064 where: short stacking energy: -239.294 Base-Backbone interact. energy: 0.358 local terms energy: -259.738890 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -67.791 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -933.498545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.498545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.498545 (E_RNA) where: Base-Base interactions energy: -540.790 where: short stacking energy: -222.783 Base-Backbone interact. energy: -0.715 local terms energy: -256.993419 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -63.154 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -829.515489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.515489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.315489 (E_RNA) where: Base-Base interactions energy: -455.276 where: short stacking energy: -193.721 Base-Backbone interact. energy: -1.485 local terms energy: -239.554258 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -56.489 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: 234 Temperature: 1.250000 Total energy: -743.034352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.034352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.634352 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -197.983 Base-Backbone interact. energy: -2.406 local terms energy: -211.843756 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -50.388 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -761.167755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.167755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.167755 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.978 local terms energy: -213.813018 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -42.671 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -704.799709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.799709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799709 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -189.935 Base-Backbone interact. energy: 3.110 local terms energy: -192.074633 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.209 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1104.795748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.795748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.995748 (E_RNA) where: Base-Base interactions energy: -669.893 where: short stacking energy: -285.065 Base-Backbone interact. energy: -0.336 local terms energy: -297.766604 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: -136.800 (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: 235 Temperature: 0.950000 Total energy: -1085.595503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.595503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.595503 (E_RNA) where: Base-Base interactions energy: -650.210 where: short stacking energy: -280.014 Base-Backbone interact. energy: -1.637 local terms energy: -298.748614 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -82.983 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: 235 Temperature: 1.000000 Total energy: -1009.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.730158 (E_RNA) where: Base-Base interactions energy: -602.685 where: short stacking energy: -262.342 Base-Backbone interact. energy: -1.189 local terms energy: -268.856140 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -77.679 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: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1001.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.051235 (E_RNA) where: Base-Base interactions energy: -595.419 where: short stacking energy: -266.992 Base-Backbone interact. energy: 0.485 local terms energy: -271.117433 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -78.649 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -983.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.070966 (E_RNA) where: Base-Base interactions energy: -589.916 where: short stacking energy: -250.523 Base-Backbone interact. energy: -1.458 local terms energy: -255.696585 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: -136.800 (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: 235 Temperature: 1.150000 Total energy: -919.494937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.494937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.294937 (E_RNA) where: Base-Base interactions energy: -535.917 where: short stacking energy: -223.110 Base-Backbone interact. energy: -0.552 local terms energy: -249.825651 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -59.533 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: 235 Temperature: 1.200000 Total energy: -800.892793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.892793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.292793 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -196.698 Base-Backbone interact. energy: -0.603 local terms energy: -248.435234 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -60.167 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -752.040419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.040419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640419 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -196.718 Base-Backbone interact. energy: 0.190 local terms energy: -209.568532 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -44.277 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -719.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010681 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -183.335 Base-Backbone interact. energy: -1.276 local terms energy: -204.756187 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -40.687 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -728.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859132 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -171.073 Base-Backbone interact. energy: 0.285 local terms energy: -190.638740 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -36.688 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1091.832099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.832099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.032099 (E_RNA) where: Base-Base interactions energy: -677.755 where: short stacking energy: -276.893 Base-Backbone interact. energy: -0.043 local terms energy: -277.233343 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -73.842 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1108.423715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.423715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.423715 (E_RNA) where: Base-Base interactions energy: -686.862 where: short stacking energy: -286.597 Base-Backbone interact. energy: -0.217 local terms energy: -286.344372 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -71.826 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: 236 Temperature: 1.000000 Total energy: -1019.221763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.221763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.221763 (E_RNA) where: Base-Base interactions energy: -593.859 where: short stacking energy: -247.471 Base-Backbone interact. energy: 1.354 local terms energy: -291.716571 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -79.621 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: 236 Temperature: 1.050000 Total energy: -1003.901226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.901226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.101226 (E_RNA) where: Base-Base interactions energy: -585.109 where: short stacking energy: -273.066 Base-Backbone interact. energy: -1.044 local terms energy: -280.948302 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -76.693 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -948.467104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.467104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.467104 (E_RNA) where: Base-Base interactions energy: -575.367 where: short stacking energy: -240.559 Base-Backbone interact. energy: -1.711 local terms energy: -236.389024 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -63.285 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -979.492681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.492681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.692681 (E_RNA) where: Base-Base interactions energy: -593.279 where: short stacking energy: -254.296 Base-Backbone interact. energy: 0.478 local terms energy: -249.891479 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -136.800 (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: 236 Temperature: 1.200000 Total energy: -813.644970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.644970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.844970 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -210.480 Base-Backbone interact. energy: 2.458 local terms energy: -226.513055 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -53.871 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -771.482411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.482411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.682411 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -195.389 Base-Backbone interact. energy: 1.934 local terms energy: -232.372671 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -45.089 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -736.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154717 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.731 local terms energy: -210.917714 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -37.746 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -712.016472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.016472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416472 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -178.730 Base-Backbone interact. energy: 0.530 local terms energy: -205.546727 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -38.493 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1099.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.970597 (E_RNA) where: Base-Base interactions energy: -671.735 where: short stacking energy: -274.469 Base-Backbone interact. energy: -2.059 local terms energy: -291.176229 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -77.870 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1077.390706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.390706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.390706 (E_RNA) where: Base-Base interactions energy: -641.708 where: short stacking energy: -271.998 Base-Backbone interact. energy: -3.000 local terms energy: -297.682255 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -80.020 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: 237 Temperature: 1.000000 Total energy: -1029.727833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.727833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.727833 (E_RNA) where: Base-Base interactions energy: -612.713 where: short stacking energy: -273.458 Base-Backbone interact. energy: 0.248 local terms energy: -282.262553 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -70.612 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1015.938218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.938218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.738218 (E_RNA) where: Base-Base interactions energy: -612.714 where: short stacking energy: -270.693 Base-Backbone interact. energy: 3.144 local terms energy: -273.168095 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -80.862 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -952.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.580462 (E_RNA) where: Base-Base interactions energy: -561.983 where: short stacking energy: -234.128 Base-Backbone interact. energy: -1.197 local terms energy: -259.400963 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -64.759 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -947.017076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.017076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.217076 (E_RNA) where: Base-Base interactions energy: -563.436 where: short stacking energy: -233.836 Base-Backbone interact. energy: -0.800 local terms energy: -245.980506 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -63.725 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -816.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.523344 (E_RNA) where: Base-Base interactions energy: -454.240 where: short stacking energy: -203.234 Base-Backbone interact. energy: 0.854 local terms energy: -228.136934 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.532 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -755.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.021116 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -206.681 Base-Backbone interact. energy: 1.283 local terms energy: -191.511103 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -36.627 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -769.066721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066721 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -184.304 Base-Backbone interact. energy: -0.915 local terms energy: -202.551582 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -52.724 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -684.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559640 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -163.460 Base-Backbone interact. energy: -1.695 local terms energy: -205.267184 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -33.881 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1104.083146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.083146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.283146 (E_RNA) where: Base-Base interactions energy: -677.589 where: short stacking energy: -279.865 Base-Backbone interact. energy: 1.408 local terms energy: -291.102467 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: -136.800 (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: 238 Temperature: 0.950000 Total energy: -1085.629651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.629651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.629651 (E_RNA) where: Base-Base interactions energy: -664.220 where: short stacking energy: -277.138 Base-Backbone interact. energy: -1.345 local terms energy: -285.064892 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -75.085 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1016.789136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.789136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.989136 (E_RNA) where: Base-Base interactions energy: -605.115 where: short stacking energy: -265.286 Base-Backbone interact. energy: -1.223 local terms energy: -273.650960 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: -136.800 (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: 238 Temperature: 1.050000 Total energy: -1013.287352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.487352 (E_RNA) where: Base-Base interactions energy: -598.186 where: short stacking energy: -261.845 Base-Backbone interact. energy: -0.287 local terms energy: -278.014631 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -35.307 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -979.936601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.936601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.936601 (E_RNA) where: Base-Base interactions energy: -583.511 where: short stacking energy: -249.578 Base-Backbone interact. energy: -0.247 local terms energy: -261.179487 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -74.381 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -936.051976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.051976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.851976 (E_RNA) where: Base-Base interactions energy: -561.801 where: short stacking energy: -232.959 Base-Backbone interact. energy: 1.222 local terms energy: -242.272316 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -64.508 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: 238 Temperature: 1.200000 Total energy: -810.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.935479 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -203.132 Base-Backbone interact. energy: 2.895 local terms energy: -222.974918 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -42.463 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -794.113786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.113786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.113786 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -195.254 Base-Backbone interact. energy: -1.224 local terms energy: -216.656505 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -50.698 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -755.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.262737 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -175.068 Base-Backbone interact. energy: -1.784 local terms energy: -212.955219 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -38.450 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -682.266458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.266458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666458 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.645 local terms energy: -190.816610 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -35.971 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1112.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.875120 (E_RNA) where: Base-Base interactions energy: -691.716 where: short stacking energy: -294.248 Base-Backbone interact. energy: -1.281 local terms energy: -284.878248 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -83.272 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: 239 Temperature: 0.950000 Total energy: -1091.960921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.960921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.160921 (E_RNA) where: Base-Base interactions energy: -665.178 where: short stacking energy: -279.159 Base-Backbone interact. energy: 2.226 local terms energy: -292.208198 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -76.249 Dist. restrs. and SS energy: -136.800 (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: 239 Temperature: 1.000000 Total energy: -1020.861508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.861508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.661508 (E_RNA) where: Base-Base interactions energy: -622.817 where: short stacking energy: -285.430 Base-Backbone interact. energy: -0.479 local terms energy: -264.365862 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -81.772 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1005.973685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.973685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.973685 (E_RNA) where: Base-Base interactions energy: -598.606 where: short stacking energy: -257.564 Base-Backbone interact. energy: -1.085 local terms energy: -271.281822 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -77.938 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -974.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.793594 (E_RNA) where: Base-Base interactions energy: -588.326 where: short stacking energy: -243.176 Base-Backbone interact. energy: -1.289 local terms energy: -252.178239 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -72.793 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: 239 Temperature: 1.150000 Total energy: -940.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.866404 (E_RNA) where: Base-Base interactions energy: -553.810 where: short stacking energy: -236.136 Base-Backbone interact. energy: -0.902 local terms energy: -251.154151 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -66.526 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: 239 Temperature: 1.200000 Total energy: -782.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.027194 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -185.822 Base-Backbone interact. energy: -1.068 local terms energy: -227.124464 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -41.161 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -813.798326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.798326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.798326 (E_RNA) where: Base-Base interactions energy: -456.611 where: short stacking energy: -214.830 Base-Backbone interact. energy: 1.517 local terms energy: -223.704815 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -58.886 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -734.511291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.511291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511291 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -160.104 Base-Backbone interact. energy: -1.946 local terms energy: -215.028784 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -39.197 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -675.638834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.638834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038834 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.509 local terms energy: -184.461018 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -35.912 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1101.962293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.962293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.162293 (E_RNA) where: Base-Base interactions energy: -671.930 where: short stacking energy: -276.951 Base-Backbone interact. energy: -1.254 local terms energy: -291.978454 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 0.950000 Total energy: -1082.218946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.218946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.418946 (E_RNA) where: Base-Base interactions energy: -665.463 where: short stacking energy: -281.384 Base-Backbone interact. energy: -1.025 local terms energy: -278.931066 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -83.803 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 1.000000 Total energy: -1028.408465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.408465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.608465 (E_RNA) where: Base-Base interactions energy: -613.786 where: short stacking energy: -275.345 Base-Backbone interact. energy: -1.493 local terms energy: -276.329661 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 1.050000 Total energy: -987.685633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.685633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085633 (E_RNA) where: Base-Base interactions energy: -580.877 where: short stacking energy: -246.946 Base-Backbone interact. energy: 2.095 local terms energy: -279.303066 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -70.317 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -981.285470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.285470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.485470 (E_RNA) where: Base-Base interactions energy: -583.245 where: short stacking energy: -247.520 Base-Backbone interact. energy: -1.101 local terms energy: -260.139995 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 1.150000 Total energy: -931.067504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.067504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.067504 (E_RNA) where: Base-Base interactions energy: -548.369 where: short stacking energy: -229.410 Base-Backbone interact. energy: -0.537 local terms energy: -247.161843 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -66.365 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: 240 Temperature: 1.200000 Total energy: -801.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.491249 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -202.702 Base-Backbone interact. energy: -0.349 local terms energy: -232.305662 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -54.222 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -787.891396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.891396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.691396 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -209.301 Base-Backbone interact. energy: -0.330 local terms energy: -212.948356 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -57.312 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -724.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665401 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.845 local terms energy: -220.486538 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.429 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -719.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258838 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.977 local terms energy: -199.839143 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -33.613 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1096.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.779626 (E_RNA) where: Base-Base interactions energy: -676.028 where: short stacking energy: -272.801 Base-Backbone interact. energy: -0.902 local terms energy: -282.849846 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 0.950000 Total energy: -1086.725459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.725459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.925459 (E_RNA) where: Base-Base interactions energy: -660.025 where: short stacking energy: -280.292 Base-Backbone interact. energy: -2.208 local terms energy: -287.693097 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.000000 Total energy: -1043.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.811796 (E_RNA) where: Base-Base interactions energy: -631.590 where: short stacking energy: -268.101 Base-Backbone interact. energy: -0.724 local terms energy: -276.497789 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -72.036 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1017.607675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.607675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.807675 (E_RNA) where: Base-Base interactions energy: -618.608 where: short stacking energy: -262.307 Base-Backbone interact. energy: 0.145 local terms energy: -262.345194 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -71.045 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -995.378348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.378348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.378348 (E_RNA) where: Base-Base interactions energy: -584.515 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.316 local terms energy: -275.547131 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -78.277 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -914.016404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.016404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.016404 (E_RNA) where: Base-Base interactions energy: -541.105 where: short stacking energy: -211.480 Base-Backbone interact. energy: -0.807 local terms energy: -237.104486 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -60.898 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -805.802864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.802864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.602864 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -204.708 Base-Backbone interact. energy: -0.840 local terms energy: -229.255649 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -57.329 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -767.407774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.407774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.607774 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.987 local terms energy: -227.122823 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.300000 Total energy: -739.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.448794 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -178.376 Base-Backbone interact. energy: 0.788 local terms energy: -210.738751 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -39.860 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -735.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398702 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -166.592 Base-Backbone interact. energy: 7.560 local terms energy: -210.575098 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -50.142 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1099.186442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.186442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.786442 (E_RNA) where: Base-Base interactions energy: -685.533 where: short stacking energy: -286.878 Base-Backbone interact. energy: -0.020 local terms energy: -282.233519 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -76.923 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: 242 Temperature: 0.950000 Total energy: -1083.058307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.058307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.258307 (E_RNA) where: Base-Base interactions energy: -651.515 where: short stacking energy: -268.113 Base-Backbone interact. energy: -1.778 local terms energy: -292.964588 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -76.451 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1039.997240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.997240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.197240 (E_RNA) where: Base-Base interactions energy: -630.746 where: short stacking energy: -267.956 Base-Backbone interact. energy: -0.424 local terms energy: -272.027235 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.050000 Total energy: -1003.531403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.531403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.731403 (E_RNA) where: Base-Base interactions energy: -595.159 where: short stacking energy: -271.379 Base-Backbone interact. energy: -0.200 local terms energy: -271.372199 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -136.800 (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: -984.593270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.593270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.193270 (E_RNA) where: Base-Base interactions energy: -587.096 where: short stacking energy: -253.461 Base-Backbone interact. energy: -1.262 local terms energy: -264.835320 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -75.357 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: 242 Temperature: 1.150000 Total energy: -902.813252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.813252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.013252 (E_RNA) where: Base-Base interactions energy: -541.910 where: short stacking energy: -235.174 Base-Backbone interact. energy: -0.631 local terms energy: -223.472160 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.200000 Total energy: -815.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.896844 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.984 local terms energy: -244.144368 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.250000 Total energy: -775.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.516692 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -181.022 Base-Backbone interact. energy: -1.147 local terms energy: -230.255221 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.300000 Total energy: -764.739276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.739276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.739276 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -166.082 Base-Backbone interact. energy: -1.025 local terms energy: -226.443229 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -43.275 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -701.673125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.673125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673125 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.171 local terms energy: -198.599763 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -47.089 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1090.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.240907 (E_RNA) where: Base-Base interactions energy: -666.539 where: short stacking energy: -293.103 Base-Backbone interact. energy: 0.310 local terms energy: -291.011976 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -85.489 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1080.696436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.696436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.896436 (E_RNA) where: Base-Base interactions energy: -653.767 where: short stacking energy: -267.202 Base-Backbone interact. energy: -2.212 local terms energy: -287.917539 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -136.800 (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: 243 Temperature: 1.000000 Total energy: -1015.963812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.963812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.163812 (E_RNA) where: Base-Base interactions energy: -598.880 where: short stacking energy: -262.086 Base-Backbone interact. energy: -1.992 local terms energy: -278.291972 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -83.804 Dist. restrs. and SS energy: -136.800 (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: 243 Temperature: 1.050000 Total energy: -1017.411530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.411530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.011530 (E_RNA) where: Base-Base interactions energy: -609.394 where: short stacking energy: -273.159 Base-Backbone interact. energy: -0.770 local terms energy: -275.847192 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -81.754 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -977.221276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.221276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.421276 (E_RNA) where: Base-Base interactions energy: -566.776 where: short stacking energy: -236.648 Base-Backbone interact. energy: -0.206 local terms energy: -273.439723 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -75.427 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -921.712877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.712877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.912877 (E_RNA) where: Base-Base interactions energy: -523.664 where: short stacking energy: -233.035 Base-Backbone interact. energy: -1.466 local terms energy: -259.782017 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: -136.800 (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: 243 Temperature: 1.200000 Total energy: -794.049484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.049484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.849484 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.832 local terms energy: -213.910043 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -42.407 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -775.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.063406 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -188.602 Base-Backbone interact. energy: -0.569 local terms energy: -216.430298 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -47.943 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -748.592970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192970 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.967 local terms energy: -215.506722 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -37.260 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -715.362542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.362542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562542 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -179.703 Base-Backbone interact. energy: -0.141 local terms energy: -213.512115 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -41.601 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1092.217884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.217884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.417884 (E_RNA) where: Base-Base interactions energy: -664.459 where: short stacking energy: -271.745 Base-Backbone interact. energy: -1.893 local terms energy: -289.066276 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: -136.800 (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: 244 Temperature: 0.950000 Total energy: -1068.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.427116 (E_RNA) where: Base-Base interactions energy: -658.322 where: short stacking energy: -286.127 Base-Backbone interact. energy: -0.483 local terms energy: -272.622929 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: -136.800 (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: 244 Temperature: 1.000000 Total energy: -1042.535976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.535976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.535976 (E_RNA) where: Base-Base interactions energy: -618.290 where: short stacking energy: -263.147 Base-Backbone interact. energy: -1.836 local terms energy: -287.409545 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -74.673 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: -1016.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.061055 (E_RNA) where: Base-Base interactions energy: -612.132 where: short stacking energy: -276.317 Base-Backbone interact. energy: -1.434 local terms energy: -267.494962 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -76.245 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -969.335602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.335602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.535602 (E_RNA) where: Base-Base interactions energy: -581.318 where: short stacking energy: -237.704 Base-Backbone interact. energy: -0.880 local terms energy: -250.337534 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: -136.800 (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: -907.844498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.844498 (E_RNA) where: Base-Base interactions energy: -538.348 where: short stacking energy: -234.315 Base-Backbone interact. energy: -2.726 local terms energy: -231.770587 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -64.273 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -783.366319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.366319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.166319 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -201.112 Base-Backbone interact. energy: 0.478 local terms energy: -219.402502 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -47.216 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: 244 Temperature: 1.250000 Total energy: -774.885224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.885224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.085224 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -196.038 Base-Backbone interact. energy: 2.058 local terms energy: -224.740167 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: -136.800 (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: 244 Temperature: 1.300000 Total energy: -763.798066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.798066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.598066 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -188.440 Base-Backbone interact. energy: -0.111 local terms energy: -215.839102 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.759 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -746.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423584 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -195.558 Base-Backbone interact. energy: 0.074 local terms energy: -205.250898 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -50.587 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1110.590455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.590455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.790455 (E_RNA) where: Base-Base interactions energy: -681.651 where: short stacking energy: -277.979 Base-Backbone interact. energy: -1.463 local terms energy: -290.675970 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: -136.800 (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: 245 Temperature: 0.950000 Total energy: -1037.067911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.067911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.067911 (E_RNA) where: Base-Base interactions energy: -625.878 where: short stacking energy: -281.977 Base-Backbone interact. energy: -1.152 local terms energy: -275.037357 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -79.065 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1066.920572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.920572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.920572 (E_RNA) where: Base-Base interactions energy: -648.108 where: short stacking energy: -278.203 Base-Backbone interact. energy: -1.574 local terms energy: -282.238812 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -81.935 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: 245 Temperature: 1.050000 Total energy: -1016.799143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.799143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.599143 (E_RNA) where: Base-Base interactions energy: -600.909 where: short stacking energy: -267.538 Base-Backbone interact. energy: -0.118 local terms energy: -282.571999 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -81.921 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -983.596573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.596573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.796573 (E_RNA) where: Base-Base interactions energy: -585.904 where: short stacking energy: -259.620 Base-Backbone interact. energy: -0.396 local terms energy: -260.496353 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: -136.800 (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: 245 Temperature: 1.150000 Total energy: -812.183190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.983190 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.786 local terms energy: -241.049468 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -56.520 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -898.343077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.343077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.143077 (E_RNA) where: Base-Base interactions energy: -531.743 where: short stacking energy: -229.948 Base-Backbone interact. energy: -1.203 local terms energy: -232.196708 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -66.787 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -757.664489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.664489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.864490 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.132 local terms energy: -210.567544 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: -136.800 (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: 245 Temperature: 1.300000 Total energy: -762.379632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.379632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379632 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -192.559 Base-Backbone interact. energy: -0.820 local terms energy: -202.642359 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -39.449 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -740.327014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.327014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127014 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -174.709 Base-Backbone interact. energy: 2.175 local terms energy: -230.655836 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -48.924 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1053.710507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.710507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.710507 (E_RNA) where: Base-Base interactions energy: -621.680 where: short stacking energy: -275.128 Base-Backbone interact. energy: -1.538 local terms energy: -295.492529 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -79.506 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: 246 Temperature: 0.950000 Total energy: -1097.416163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.416163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.416163 (E_RNA) where: Base-Base interactions energy: -668.206 where: short stacking energy: -263.320 Base-Backbone interact. energy: -1.556 local terms energy: -292.653743 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -76.839 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1064.483828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.483828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.483828 (E_RNA) where: Base-Base interactions energy: -658.200 where: short stacking energy: -288.598 Base-Backbone interact. energy: -0.875 local terms energy: -270.408122 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -81.025 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: 246 Temperature: 1.050000 Total energy: -1003.634574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.634574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.834574 (E_RNA) where: Base-Base interactions energy: -593.645 where: short stacking energy: -263.960 Base-Backbone interact. energy: -0.474 local terms energy: -272.714643 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: -136.800 (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: 246 Temperature: 1.100000 Total energy: -961.858749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.858749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.058749 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -228.385 Base-Backbone interact. energy: -0.229 local terms energy: -268.689110 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: -136.800 (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: 246 Temperature: 1.150000 Total energy: -814.547309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.547309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.347309 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -198.473 Base-Backbone interact. energy: -1.025 local terms energy: -228.798730 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.286 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -888.378708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.378708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.578708 (E_RNA) where: Base-Base interactions energy: -512.701 where: short stacking energy: -211.351 Base-Backbone interact. energy: -2.059 local terms energy: -236.818216 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: -136.800 (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: 246 Temperature: 1.250000 Total energy: -751.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.626163 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.088 local terms energy: -233.067646 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -38.116 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -750.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.857415 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -197.284 Base-Backbone interact. energy: -0.417 local terms energy: -220.662909 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -52.156 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -750.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.235192 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -167.070 Base-Backbone interact. energy: 5.444 local terms energy: -218.682392 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -40.906 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1069.490970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.490970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.490970 (E_RNA) where: Base-Base interactions energy: -640.123 where: short stacking energy: -279.972 Base-Backbone interact. energy: -0.323 local terms energy: -294.044437 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -81.190 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: 247 Temperature: 0.950000 Total energy: -1072.664032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.664032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.864032 (E_RNA) where: Base-Base interactions energy: -642.709 where: short stacking energy: -256.185 Base-Backbone interact. energy: -2.091 local terms energy: -291.063536 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: -136.800 (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: 247 Temperature: 1.000000 Total energy: -1072.547151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.547151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.547151 (E_RNA) where: Base-Base interactions energy: -649.965 where: short stacking energy: -282.130 Base-Backbone interact. energy: 4.465 local terms energy: -292.047261 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -43.812 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -965.698352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.698352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.898352 (E_RNA) where: Base-Base interactions energy: -565.017 where: short stacking energy: -237.683 Base-Backbone interact. energy: -0.910 local terms energy: -262.970802 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: -136.800 (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: 247 Temperature: 1.100000 Total energy: -985.152808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.152808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.952808 (E_RNA) where: Base-Base interactions energy: -590.403 where: short stacking energy: -258.636 Base-Backbone interact. energy: -1.067 local terms energy: -260.482209 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -79.782 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: 247 Temperature: 1.150000 Total energy: -942.066473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.066473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.666473 (E_RNA) where: Base-Base interactions energy: -560.893 where: short stacking energy: -230.962 Base-Backbone interact. energy: 0.070 local terms energy: -249.843100 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -62.629 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -821.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.057009 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -193.099 Base-Backbone interact. energy: -0.466 local terms energy: -227.905590 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -37.364 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -773.115711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.115711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.715711 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -208.358 Base-Backbone interact. energy: -0.322 local terms energy: -227.415371 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -58.423 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -732.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.619665 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -176.174 Base-Backbone interact. energy: 0.163 local terms energy: -207.223992 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -47.895 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -755.640768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.840768 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -185.456 Base-Backbone interact. energy: -1.958 local terms energy: -215.763599 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.530 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1103.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.470060 (E_RNA) where: Base-Base interactions energy: -680.402 where: short stacking energy: -272.284 Base-Backbone interact. energy: -2.932 local terms energy: -287.136318 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -78.777 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: 248 Temperature: 0.950000 Total energy: -1063.521637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.521637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.521637 (E_RNA) where: Base-Base interactions energy: -645.020 where: short stacking energy: -280.316 Base-Backbone interact. energy: -1.985 local terms energy: -281.516513 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -81.474 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1039.634749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.634749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.834749 (E_RNA) where: Base-Base interactions energy: -628.640 where: short stacking energy: -277.760 Base-Backbone interact. energy: -0.408 local terms energy: -273.787007 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.050000 Total energy: -964.169820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.169820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.369820 (E_RNA) where: Base-Base interactions energy: -559.865 where: short stacking energy: -242.165 Base-Backbone interact. energy: -0.648 local terms energy: -266.856592 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.100000 Total energy: -971.672333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.672333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.672333 (E_RNA) where: Base-Base interactions energy: -561.325 where: short stacking energy: -231.477 Base-Backbone interact. energy: -1.964 local terms energy: -273.383684 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -65.536 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: 248 Temperature: 1.150000 Total energy: -952.691122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.491122 (E_RNA) where: Base-Base interactions energy: -564.714 where: short stacking energy: -260.463 Base-Backbone interact. energy: -0.863 local terms energy: -253.914149 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -75.142 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -789.103123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.103123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.103123 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -208.099 Base-Backbone interact. energy: -0.178 local terms energy: -233.498074 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -51.755 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -764.684147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.684147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.884147 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -179.466 Base-Backbone interact. energy: -2.587 local terms energy: -218.059260 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.300000 Total energy: -734.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333878 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.083 local terms energy: -198.940074 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -37.762 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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -748.276993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.276993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.076993 (E_RNA) where: Base-Base interactions energy: -404.306 where: short stacking energy: -186.877 Base-Backbone interact. energy: 0.314 local terms energy: -211.085181 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -46.146 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1108.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.987293 (E_RNA) where: Base-Base interactions energy: -690.755 where: short stacking energy: -271.301 Base-Backbone interact. energy: -1.428 local terms energy: -279.804955 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -69.797 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1080.191658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.191658 (E_RNA) where: Base-Base interactions energy: -659.883 where: short stacking energy: -298.676 Base-Backbone interact. energy: -0.505 local terms energy: -284.803473 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -81.693 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: 249 Temperature: 1.000000 Total energy: -1051.064891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.064891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.664891 (E_RNA) where: Base-Base interactions energy: -627.213 where: short stacking energy: -273.155 Base-Backbone interact. energy: -0.497 local terms energy: -291.955203 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -83.386 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -982.637458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.637458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.437458 (E_RNA) where: Base-Base interactions energy: -578.701 where: short stacking energy: -240.321 Base-Backbone interact. energy: -0.521 local terms energy: -270.216096 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -65.654 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -977.622311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.622311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.822311 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -255.648 Base-Backbone interact. energy: -1.103 local terms energy: -260.839372 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: -136.800 (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: 249 Temperature: 1.150000 Total energy: -948.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.454636 (E_RNA) where: Base-Base interactions energy: -553.038 where: short stacking energy: -238.330 Base-Backbone interact. energy: -0.298 local terms energy: -258.119182 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -66.680 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -781.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.968107 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -196.514 Base-Backbone interact. energy: -0.989 local terms energy: -217.672046 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.208 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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -773.062916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.062916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.662916 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -179.911 Base-Backbone interact. energy: -1.342 local terms energy: -210.112327 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -45.532 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -741.058562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.058562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858562 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.314 local terms energy: -204.583776 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -41.154 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: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -730.654623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.654623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654623 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.368 local terms energy: -193.601375 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.516 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1117.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.100391 (E_RNA) where: Base-Base interactions energy: -700.358 where: short stacking energy: -278.464 Base-Backbone interact. energy: -2.039 local terms energy: -278.703185 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: -136.800 (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: 250 Temperature: 0.950000 Total energy: -1061.751695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.751695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.751695 (E_RNA) where: Base-Base interactions energy: -630.340 where: short stacking energy: -292.415 Base-Backbone interact. energy: 0.272 local terms energy: -296.683711 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -88.987 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: 250 Temperature: 1.000000 Total energy: -1054.357945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.357945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.157945 (E_RNA) where: Base-Base interactions energy: -629.026 where: short stacking energy: -285.845 Base-Backbone interact. energy: -0.674 local terms energy: -291.457632 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -83.219 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1004.087264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.087264 (E_RNA) where: Base-Base interactions energy: -610.986 where: short stacking energy: -263.269 Base-Backbone interact. energy: 1.113 local terms energy: -259.214232 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -73.949 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: 250 Temperature: 1.100000 Total energy: -969.513627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.513627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.713627 (E_RNA) where: Base-Base interactions energy: -590.720 where: short stacking energy: -248.579 Base-Backbone interact. energy: 1.060 local terms energy: -252.053607 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -67.414 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -947.176339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.176339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.176339 (E_RNA) where: Base-Base interactions energy: -558.612 where: short stacking energy: -237.618 Base-Backbone interact. energy: -2.354 local terms energy: -251.210647 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -71.432 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: 250 Temperature: 1.200000 Total energy: -794.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689748 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -199.788 Base-Backbone interact. energy: -1.831 local terms energy: -227.257563 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -56.665 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -773.196112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.196112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.796112 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -177.254 Base-Backbone interact. energy: -1.190 local terms energy: -214.367177 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -38.406 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -772.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.993125 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -179.451 Base-Backbone interact. energy: 0.123 local terms energy: -226.372565 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -40.481 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -748.074058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.074058 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -175.353 Base-Backbone interact. energy: 3.915 local terms energy: -190.121860 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.178 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1107.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.865936 (E_RNA) where: Base-Base interactions energy: -670.596 where: short stacking energy: -286.584 Base-Backbone interact. energy: -1.844 local terms energy: -300.426372 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -81.343 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1060.091052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.091052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.291052 (E_RNA) where: Base-Base interactions energy: -641.730 where: short stacking energy: -282.011 Base-Backbone interact. energy: 0.317 local terms energy: -281.877647 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 1.000000 Total energy: -1019.938954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.138954 (E_RNA) where: Base-Base interactions energy: -587.563 where: short stacking energy: -251.218 Base-Backbone interact. energy: -0.888 local terms energy: -294.688402 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 1.050000 Total energy: -1007.850784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.850784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.650784 (E_RNA) where: Base-Base interactions energy: -608.454 where: short stacking energy: -255.770 Base-Backbone interact. energy: -0.575 local terms energy: -265.621460 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -78.471 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -963.528448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.528448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.528448 (E_RNA) where: Base-Base interactions energy: -570.645 where: short stacking energy: -252.828 Base-Backbone interact. energy: -1.156 local terms energy: -256.727691 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -70.699 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: 251 Temperature: 1.150000 Total energy: -953.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.163116 (E_RNA) where: Base-Base interactions energy: -582.416 where: short stacking energy: -238.676 Base-Backbone interact. energy: -1.888 local terms energy: -235.858388 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -58.083 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -792.128246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.128246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.728246 (E_RNA) where: Base-Base interactions energy: -455.897 where: short stacking energy: -228.943 Base-Backbone interact. energy: -1.263 local terms energy: -212.568633 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -53.860 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -767.234228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.234228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.634228 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -183.761 Base-Backbone interact. energy: -2.234 local terms energy: -245.912115 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -41.623 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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -731.511416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.511416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711416 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -175.974 Base-Backbone interact. energy: 0.075 local terms energy: -211.575348 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -39.607 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -724.588480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.588480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188480 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -164.200 Base-Backbone interact. energy: 0.954 local terms energy: -205.970278 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -32.830 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1077.156897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.156897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.356897 (E_RNA) where: Base-Base interactions energy: -651.000 where: short stacking energy: -284.615 Base-Backbone interact. energy: -0.977 local terms energy: -288.380349 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 0.950000 Total energy: -1100.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.641117 (E_RNA) where: Base-Base interactions energy: -669.706 where: short stacking energy: -274.985 Base-Backbone interact. energy: 0.732 local terms energy: -296.667112 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -81.023 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: 252 Temperature: 1.000000 Total energy: -1063.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.043488 (E_RNA) where: Base-Base interactions energy: -639.676 where: short stacking energy: -274.928 Base-Backbone interact. energy: -0.639 local terms energy: -289.727919 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -73.644 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1012.504631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.504631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.104631 (E_RNA) where: Base-Base interactions energy: -610.626 where: short stacking energy: -260.729 Base-Backbone interact. energy: 1.707 local terms energy: -272.185667 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -74.266 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -950.753081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.753081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.553081 (E_RNA) where: Base-Base interactions energy: -561.014 where: short stacking energy: -236.278 Base-Backbone interact. energy: -1.099 local terms energy: -255.440021 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -60.365 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -934.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.025519 (E_RNA) where: Base-Base interactions energy: -549.180 where: short stacking energy: -233.609 Base-Backbone interact. energy: -1.041 local terms energy: -248.804900 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -63.680 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: 252 Temperature: 1.200000 Total energy: -816.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.391470 (E_RNA) where: Base-Base interactions energy: -451.011 where: short stacking energy: -209.375 Base-Backbone interact. energy: -1.195 local terms energy: -249.185758 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -56.687 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -767.125360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.125360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.925360 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -166.687 Base-Backbone interact. energy: 0.087 local terms energy: -227.273765 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -45.557 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -743.644153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.644153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644153 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -171.169 Base-Backbone interact. energy: -1.422 local terms energy: -188.882121 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -31.387 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -713.783448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.783448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783448 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.791 local terms energy: -197.408254 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -28.398 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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1073.114518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.314518 (E_RNA) where: Base-Base interactions energy: -647.542 where: short stacking energy: -280.987 Base-Backbone interact. energy: -0.411 local terms energy: -288.361338 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: -136.800 (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: 253 Temperature: 0.950000 Total energy: -1090.556310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.556310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.156310 (E_RNA) where: Base-Base interactions energy: -680.774 where: short stacking energy: -276.483 Base-Backbone interact. energy: -1.966 local terms energy: -276.415977 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -77.717 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1045.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.262105 (E_RNA) where: Base-Base interactions energy: -648.380 where: short stacking energy: -277.026 Base-Backbone interact. energy: -0.388 local terms energy: -261.494988 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -80.497 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: 253 Temperature: 1.050000 Total energy: -1027.956880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.956880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.756880 (E_RNA) where: Base-Base interactions energy: -622.002 where: short stacking energy: -259.750 Base-Backbone interact. energy: -0.430 local terms energy: -272.325255 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -77.367 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: 253 Temperature: 1.100000 Total energy: -954.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.718389 (E_RNA) where: Base-Base interactions energy: -556.599 where: short stacking energy: -240.754 Base-Backbone interact. energy: -1.137 local terms energy: -259.981999 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: -136.800 (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: 253 Temperature: 1.150000 Total energy: -958.475997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.475997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.675997 (E_RNA) where: Base-Base interactions energy: -582.872 where: short stacking energy: -247.884 Base-Backbone interact. energy: 0.431 local terms energy: -239.235213 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -73.691 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -780.660575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.660575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.260575 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -209.125 Base-Backbone interact. energy: -0.323 local terms energy: -227.326039 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -59.117 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -756.847970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.847970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447970 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -192.735 Base-Backbone interact. energy: -1.470 local terms energy: -227.169971 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -47.649 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: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -716.706126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.706126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306126 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -162.128 Base-Backbone interact. energy: -2.031 local terms energy: -199.646124 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -43.077 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -717.120437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.120437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120437 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.539 local terms energy: -212.175640 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -36.938 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1111.956763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.956763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.956763 (E_RNA) where: Base-Base interactions energy: -682.782 where: short stacking energy: -282.198 Base-Backbone interact. energy: -1.570 local terms energy: -292.605078 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -73.831 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1068.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.628510 (E_RNA) where: Base-Base interactions energy: -654.985 where: short stacking energy: -295.763 Base-Backbone interact. energy: -0.815 local terms energy: -279.828214 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -84.641 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: 254 Temperature: 1.000000 Total energy: -1038.389464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.389464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.389464 (E_RNA) where: Base-Base interactions energy: -622.809 where: short stacking energy: -279.116 Base-Backbone interact. energy: -1.118 local terms energy: -279.462249 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -76.378 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: 254 Temperature: 1.050000 Total energy: -1006.336304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.336304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.136304 (E_RNA) where: Base-Base interactions energy: -593.907 where: short stacking energy: -251.334 Base-Backbone interact. energy: 1.410 local terms energy: -280.638548 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -73.159 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: 254 Temperature: 1.100000 Total energy: -967.471858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.471858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.671858 (E_RNA) where: Base-Base interactions energy: -568.037 where: short stacking energy: -241.790 Base-Backbone interact. energy: -0.671 local terms energy: -261.964366 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 1.150000 Total energy: -937.006581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.006581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.206581 (E_RNA) where: Base-Base interactions energy: -549.894 where: short stacking energy: -237.984 Base-Backbone interact. energy: 0.100 local terms energy: -250.412806 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 1.200000 Total energy: -769.256466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.256466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056466 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -199.897 Base-Backbone interact. energy: -1.908 local terms energy: -201.286734 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -45.700 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -769.129603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.129603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.729603 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -201.326 Base-Backbone interact. energy: -0.214 local terms energy: -213.464204 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -54.072 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -734.207511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.207511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207511 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.363 local terms energy: -193.676343 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -34.485 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -731.019272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.019272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619272 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -181.206 Base-Backbone interact. energy: 1.804 local terms energy: -202.072911 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -47.029 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1097.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.967266 (E_RNA) where: Base-Base interactions energy: -664.681 where: short stacking energy: -282.585 Base-Backbone interact. energy: -3.877 local terms energy: -295.409196 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -79.147 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: 255 Temperature: 0.950000 Total energy: -1062.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.415000 (E_RNA) where: Base-Base interactions energy: -645.017 where: short stacking energy: -300.818 Base-Backbone interact. energy: 1.248 local terms energy: -283.645793 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -83.395 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1033.117129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.117129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.317129 (E_RNA) where: Base-Base interactions energy: -620.464 where: short stacking energy: -278.307 Base-Backbone interact. energy: -0.585 local terms energy: -275.267845 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -76.802 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1007.237625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.237625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.437625 (E_RNA) where: Base-Base interactions energy: -599.078 where: short stacking energy: -253.919 Base-Backbone interact. energy: 2.853 local terms energy: -274.212405 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: -136.800 (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: 255 Temperature: 1.100000 Total energy: -964.364557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.364557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.564557 (E_RNA) where: Base-Base interactions energy: -584.632 where: short stacking energy: -250.609 Base-Backbone interact. energy: 0.672 local terms energy: -243.604379 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -72.965 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -940.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.679167 (E_RNA) where: Base-Base interactions energy: -546.056 where: short stacking energy: -225.336 Base-Backbone interact. energy: -1.240 local terms energy: -260.382518 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -66.293 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -793.688081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.688081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.488081 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -197.339 Base-Backbone interact. energy: -2.536 local terms energy: -230.285853 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -54.920 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -755.942548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.942548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942548 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -181.799 Base-Backbone interact. energy: 5.359 local terms energy: -224.469766 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -44.394 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -727.963180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.963180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563180 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -176.470 Base-Backbone interact. energy: 2.346 local terms energy: -224.996069 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -49.842 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -735.693298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.693298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893298 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -180.611 Base-Backbone interact. energy: 2.974 local terms energy: -189.748925 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -35.971 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1094.051691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.051691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.051691 (E_RNA) where: Base-Base interactions energy: -659.251 where: short stacking energy: -282.590 Base-Backbone interact. energy: -2.203 local terms energy: -297.597919 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -80.848 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1058.588548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.588548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.588548 (E_RNA) where: Base-Base interactions energy: -622.077 where: short stacking energy: -278.110 Base-Backbone interact. energy: -0.158 local terms energy: -301.354176 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -80.803 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1031.658351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.658351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.858351 (E_RNA) where: Base-Base interactions energy: -605.693 where: short stacking energy: -250.596 Base-Backbone interact. energy: -1.155 local terms energy: -288.009791 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 1.050000 Total energy: -997.357458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.357458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.357458 (E_RNA) where: Base-Base interactions energy: -596.214 where: short stacking energy: -254.489 Base-Backbone interact. energy: 0.833 local terms energy: -266.976438 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -73.483 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: 256 Temperature: 1.100000 Total energy: -969.777201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.777201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.577201 (E_RNA) where: Base-Base interactions energy: -568.463 where: short stacking energy: -251.855 Base-Backbone interact. energy: -1.146 local terms energy: -266.968418 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -64.939 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -954.830997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.830997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.830997 (E_RNA) where: Base-Base interactions energy: -553.532 where: short stacking energy: -252.056 Base-Backbone interact. energy: -0.123 local terms energy: -266.175614 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -74.311 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -808.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.104491 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -200.155 Base-Backbone interact. energy: -1.261 local terms energy: -235.013273 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -50.124 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -751.275733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675733 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.825 local terms energy: -212.521078 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -37.756 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -756.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.843101 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -178.808 Base-Backbone interact. energy: -2.364 local terms energy: -193.912057 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -43.294 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -712.425864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.425864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025864 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -178.039 Base-Backbone interact. energy: -0.421 local terms energy: -201.421648 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -36.288 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1100.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.714336 (E_RNA) where: Base-Base interactions energy: -672.784 where: short stacking energy: -283.617 Base-Backbone interact. energy: -2.221 local terms energy: -290.708866 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -79.480 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1045.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.129723 (E_RNA) where: Base-Base interactions energy: -620.514 where: short stacking energy: -271.765 Base-Backbone interact. energy: -3.585 local terms energy: -288.030590 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -78.066 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: 257 Temperature: 1.000000 Total energy: -1034.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.740663 (E_RNA) where: Base-Base interactions energy: -609.407 where: short stacking energy: -275.982 Base-Backbone interact. energy: -0.917 local terms energy: -287.416550 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.050000 Total energy: -996.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.579392 (E_RNA) where: Base-Base interactions energy: -600.368 where: short stacking energy: -272.910 Base-Backbone interact. energy: -1.026 local terms energy: -260.185601 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -72.082 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: 257 Temperature: 1.100000 Total energy: -989.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.481023 (E_RNA) where: Base-Base interactions energy: -586.579 where: short stacking energy: -246.521 Base-Backbone interact. energy: -1.365 local terms energy: -268.537145 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -69.026 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -954.514419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.514419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.514419 (E_RNA) where: Base-Base interactions energy: -572.334 where: short stacking energy: -239.021 Base-Backbone interact. energy: -1.426 local terms energy: -245.754816 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -61.471 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -782.446900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.446900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.846900 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -208.475 Base-Backbone interact. energy: -0.992 local terms energy: -226.268961 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -44.657 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -791.060780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.060780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.060780 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -181.419 Base-Backbone interact. energy: 1.735 local terms energy: -219.360056 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -44.269 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -743.047449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.047449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247449 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.548 local terms energy: -198.161173 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.350000 Total energy: -702.501465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.501465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101465 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -190.449 Base-Backbone interact. energy: 2.688 local terms energy: -205.271972 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -41.873 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1122.121223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.121223 (E_RNA) where: Base-Base interactions energy: -687.624 where: short stacking energy: -285.110 Base-Backbone interact. energy: -0.263 local terms energy: -299.235118 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -80.230 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: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1059.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.597370 (E_RNA) where: Base-Base interactions energy: -632.179 where: short stacking energy: -264.236 Base-Backbone interact. energy: -0.863 local terms energy: -289.555940 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -77.972 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1032.116109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.116109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.316109 (E_RNA) where: Base-Base interactions energy: -603.321 where: short stacking energy: -271.911 Base-Backbone interact. energy: -1.526 local terms energy: -290.468507 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -82.942 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -995.176869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.176869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.176869 (E_RNA) where: Base-Base interactions energy: -596.874 where: short stacking energy: -252.355 Base-Backbone interact. energy: -1.274 local terms energy: -262.028830 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -65.038 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -976.847417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.847417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.047417 (E_RNA) where: Base-Base interactions energy: -562.603 where: short stacking energy: -243.131 Base-Backbone interact. energy: -1.362 local terms energy: -276.082624 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -136.800 (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: 258 Temperature: 1.150000 Total energy: -961.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.086303 (E_RNA) where: Base-Base interactions energy: -568.666 where: short stacking energy: -250.052 Base-Backbone interact. energy: -1.537 local terms energy: -254.883647 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: -136.800 (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: 258 Temperature: 1.200000 Total energy: -821.370924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.370924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.170924 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -209.842 Base-Backbone interact. energy: -1.159 local terms energy: -219.837738 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -62.786 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -754.677098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.677098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.477098 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -190.282 Base-Backbone interact. energy: 1.766 local terms energy: -223.042496 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -44.182 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -759.509837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.509837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.309837 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -189.479 Base-Backbone interact. energy: 0.012 local terms energy: -216.889703 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -44.384 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -742.463635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.463635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063635 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -169.855 Base-Backbone interact. energy: 5.154 local terms energy: -221.155086 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -43.440 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1114.338215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.338215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.938215 (E_RNA) where: Base-Base interactions energy: -682.586 where: short stacking energy: -279.624 Base-Backbone interact. energy: 0.945 local terms energy: -301.297108 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -80.097 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1068.797514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.797514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.997514 (E_RNA) where: Base-Base interactions energy: -647.616 where: short stacking energy: -263.748 Base-Backbone interact. energy: -2.551 local terms energy: -281.830419 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: -136.800 (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: 259 Temperature: 1.000000 Total energy: -1032.550665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.550665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.550665 (E_RNA) where: Base-Base interactions energy: -612.700 where: short stacking energy: -279.085 Base-Backbone interact. energy: -0.922 local terms energy: -283.928710 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -85.244 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -988.058229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.058229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.058229 (E_RNA) where: Base-Base interactions energy: -575.840 where: short stacking energy: -249.371 Base-Backbone interact. energy: 0.123 local terms energy: -277.341181 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -71.838 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: 259 Temperature: 1.100000 Total energy: -972.916112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.316112 (E_RNA) where: Base-Base interactions energy: -574.207 where: short stacking energy: -244.915 Base-Backbone interact. energy: 3.334 local terms energy: -272.442257 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -70.961 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -962.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.267344 (E_RNA) where: Base-Base interactions energy: -569.040 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.076 local terms energy: -260.151793 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -70.643 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: 259 Temperature: 1.200000 Total energy: -817.381614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.381614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.181614 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -195.171 Base-Backbone interact. energy: -0.176 local terms energy: -238.561936 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -53.918 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -757.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.039868 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -196.003 Base-Backbone interact. energy: -1.753 local terms energy: -210.285612 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -46.555 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -718.892360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092360 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.652 local terms energy: -212.744798 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -36.863 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -730.975583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575583 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -177.264 Base-Backbone interact. energy: -2.344 local terms energy: -186.132208 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -38.924 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1111.963869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.163869 (E_RNA) where: Base-Base interactions energy: -695.047 where: short stacking energy: -277.356 Base-Backbone interact. energy: -2.285 local terms energy: -277.831678 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -136.800 (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: 260 Temperature: 0.950000 Total energy: -1056.737696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.937696 (E_RNA) where: Base-Base interactions energy: -630.383 where: short stacking energy: -276.469 Base-Backbone interact. energy: -1.173 local terms energy: -288.381413 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -80.122 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1019.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.405229 (E_RNA) where: Base-Base interactions energy: -609.643 where: short stacking energy: -280.669 Base-Backbone interact. energy: 0.176 local terms energy: -272.938237 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: -136.800 (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: 260 Temperature: 1.050000 Total energy: -974.356989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.356989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.556989 (E_RNA) where: Base-Base interactions energy: -578.231 where: short stacking energy: -237.914 Base-Backbone interact. energy: -1.307 local terms energy: -258.019780 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: -136.800 (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: -987.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.645843 (E_RNA) where: Base-Base interactions energy: -586.278 where: short stacking energy: -248.094 Base-Backbone interact. energy: -0.195 local terms energy: -266.172899 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -72.854 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -967.784447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.784447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.584447 (E_RNA) where: Base-Base interactions energy: -559.973 where: short stacking energy: -247.102 Base-Backbone interact. energy: -0.493 local terms energy: -274.118822 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -74.133 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: 260 Temperature: 1.200000 Total energy: -787.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.500375 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -191.863 Base-Backbone interact. energy: -1.846 local terms energy: -214.708918 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -46.813 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -747.481868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.481868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.681868 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -196.398 Base-Backbone interact. energy: -0.480 local terms energy: -213.519777 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -47.813 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -760.520650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.520650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.320650 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -182.541 Base-Backbone interact. energy: 2.557 local terms energy: -214.336357 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -42.106 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -703.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454799 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -158.596 Base-Backbone interact. energy: -1.379 local terms energy: -212.558125 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.910 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1107.518619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.518619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.318619 (E_RNA) where: Base-Base interactions energy: -678.339 where: short stacking energy: -264.024 Base-Backbone interact. energy: -1.588 local terms energy: -294.391317 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -72.963 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1073.926216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.926216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.926216 (E_RNA) where: Base-Base interactions energy: -646.495 where: short stacking energy: -268.422 Base-Backbone interact. energy: -0.756 local terms energy: -291.675448 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -82.087 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: 261 Temperature: 1.000000 Total energy: -1027.773020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.773020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.973020 (E_RNA) where: Base-Base interactions energy: -589.704 where: short stacking energy: -262.396 Base-Backbone interact. energy: -1.051 local terms energy: -300.217459 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: -136.800 (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: 261 Temperature: 1.050000 Total energy: -1015.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.974051 (E_RNA) where: Base-Base interactions energy: -601.493 where: short stacking energy: -260.243 Base-Backbone interact. energy: -0.739 local terms energy: -278.741462 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -71.766 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -951.489402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.489402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.689402 (E_RNA) where: Base-Base interactions energy: -560.715 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.149 local terms energy: -253.825318 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -72.034 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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -961.579622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.579622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.779622 (E_RNA) where: Base-Base interactions energy: -551.821 where: short stacking energy: -232.854 Base-Backbone interact. energy: -1.004 local terms energy: -271.954484 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -74.210 Dist. restrs. and SS energy: -136.800 (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: 261 Temperature: 1.200000 Total energy: -824.822073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.822073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.022073 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -207.544 Base-Backbone interact. energy: -0.822 local terms energy: -230.527137 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -57.894 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -755.069148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.069148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.669148 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -191.449 Base-Backbone interact. energy: 0.459 local terms energy: -215.732156 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -51.184 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -745.693903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.693903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.093903 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -161.003 Base-Backbone interact. energy: 0.888 local terms energy: -221.711796 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -41.376 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -706.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802928 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.927 local terms energy: -215.798787 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -42.275 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1111.400797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.400797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.600797 (E_RNA) where: Base-Base interactions energy: -694.949 where: short stacking energy: -273.261 Base-Backbone interact. energy: -1.916 local terms energy: -277.735533 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -136.800 (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: 262 Temperature: 0.950000 Total energy: -1059.785437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.785437 (E_RNA) where: Base-Base interactions energy: -635.689 where: short stacking energy: -276.183 Base-Backbone interact. energy: 0.359 local terms energy: -289.454930 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -79.455 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: 262 Temperature: 1.000000 Total energy: -1015.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.727800 (E_RNA) where: Base-Base interactions energy: -591.435 where: short stacking energy: -262.761 Base-Backbone interact. energy: -1.004 local terms energy: -286.289563 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: -136.800 (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: 262 Temperature: 1.050000 Total energy: -1027.681421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.681421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.481421 (E_RNA) where: Base-Base interactions energy: -613.214 where: short stacking energy: -268.616 Base-Backbone interact. energy: -0.666 local terms energy: -280.602248 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -84.921 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -953.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.275901 (E_RNA) where: Base-Base interactions energy: -565.984 where: short stacking energy: -229.918 Base-Backbone interact. energy: -0.847 local terms energy: -253.444983 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -66.204 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -936.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.576068 (E_RNA) where: Base-Base interactions energy: -548.138 where: short stacking energy: -237.519 Base-Backbone interact. energy: -0.289 local terms energy: -253.149295 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -66.602 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -816.636356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.636356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.236356 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -197.977 Base-Backbone interact. energy: 1.255 local terms energy: -236.405098 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -54.914 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -775.476280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.476280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.876280 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -197.955 Base-Backbone interact. energy: 0.988 local terms energy: -215.225374 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -39.068 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -747.825528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.825528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.425528 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -178.596 Base-Backbone interact. energy: 0.671 local terms energy: -193.792532 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -39.439 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -681.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891388 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.404 local terms energy: -191.823436 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -35.474 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1102.259654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.259654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.459654 (E_RNA) where: Base-Base interactions energy: -662.392 where: short stacking energy: -273.944 Base-Backbone interact. energy: -2.121 local terms energy: -300.946411 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 0.950000 Total energy: -1060.738565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.738565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.938565 (E_RNA) where: Base-Base interactions energy: -625.435 where: short stacking energy: -263.407 Base-Backbone interact. energy: -1.908 local terms energy: -296.595858 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 1.000000 Total energy: -1033.595376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.595376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.595376 (E_RNA) where: Base-Base interactions energy: -615.040 where: short stacking energy: -271.524 Base-Backbone interact. energy: -0.545 local terms energy: -283.010971 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -87.610 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: 263 Temperature: 1.050000 Total energy: -1019.909809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.909809 (E_RNA) where: Base-Base interactions energy: -598.777 where: short stacking energy: -260.201 Base-Backbone interact. energy: -1.799 local terms energy: -284.333439 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -74.268 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -960.986222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.786222 (E_RNA) where: Base-Base interactions energy: -554.544 where: short stacking energy: -231.709 Base-Backbone interact. energy: -1.986 local terms energy: -271.256528 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -65.342 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -943.514643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.514643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.514643 (E_RNA) where: Base-Base interactions energy: -541.382 where: short stacking energy: -228.676 Base-Backbone interact. energy: -1.060 local terms energy: -266.073432 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -75.525 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -800.406252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.406252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.606252 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -196.301 Base-Backbone interact. energy: -0.849 local terms energy: -236.141296 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -52.352 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -801.434747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.434747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.834747 (E_RNA) where: Base-Base interactions energy: -473.464 where: short stacking energy: -204.236 Base-Backbone interact. energy: 3.954 local terms energy: -202.324546 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -41.716 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -759.238756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.238756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.038756 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.863 local terms energy: -216.222176 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -43.071 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: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -712.067091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867091 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.451 local terms energy: -204.889357 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.779 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1097.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.154631 (E_RNA) where: Base-Base interactions energy: -666.927 where: short stacking energy: -260.651 Base-Backbone interact. energy: 0.034 local terms energy: -294.261652 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -78.473 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1080.576806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.576806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.776806 (E_RNA) where: Base-Base interactions energy: -645.435 where: short stacking energy: -277.905 Base-Backbone interact. energy: -1.589 local terms energy: -296.752789 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: -136.800 (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: 264 Temperature: 1.000000 Total energy: -1009.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.269112 (E_RNA) where: Base-Base interactions energy: -585.374 where: short stacking energy: -256.029 Base-Backbone interact. energy: -2.616 local terms energy: -286.279628 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -77.956 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1014.789797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.789797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.789797 (E_RNA) where: Base-Base interactions energy: -598.414 where: short stacking energy: -265.322 Base-Backbone interact. energy: -2.231 local terms energy: -279.145003 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -78.955 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: 264 Temperature: 1.100000 Total energy: -976.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.218169 (E_RNA) where: Base-Base interactions energy: -587.031 where: short stacking energy: -254.796 Base-Backbone interact. energy: -1.054 local terms energy: -253.133509 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -68.941 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -935.465877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.465877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.865877 (E_RNA) where: Base-Base interactions energy: -553.218 where: short stacking energy: -237.843 Base-Backbone interact. energy: -0.659 local terms energy: -251.988582 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -71.796 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -794.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.936589 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -209.102 Base-Backbone interact. energy: 2.421 local terms energy: -234.165031 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -57.461 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -809.893032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.893032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.893032 (E_RNA) where: Base-Base interactions energy: -467.387 where: short stacking energy: -196.681 Base-Backbone interact. energy: 0.717 local terms energy: -208.222169 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -47.932 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -755.346837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.346837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.146837 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -170.354 Base-Backbone interact. energy: -1.240 local terms energy: -201.749966 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -38.829 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -693.440513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.440513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840513 (E_RNA) where: Base-Base interactions energy: -388.102 where: short stacking energy: -167.886 Base-Backbone interact. energy: -1.768 local terms energy: -182.971072 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -32.484 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1102.652648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.652648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.852648 (E_RNA) where: Base-Base interactions energy: -662.102 where: short stacking energy: -267.955 Base-Backbone interact. energy: -0.378 local terms energy: -303.372871 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: -136.800 (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: 265 Temperature: 0.950000 Total energy: -1034.787095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.787095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.987095 (E_RNA) where: Base-Base interactions energy: -633.322 where: short stacking energy: -277.087 Base-Backbone interact. energy: -1.245 local terms energy: -263.420812 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -74.807 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1025.209840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.209840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.409840 (E_RNA) where: Base-Base interactions energy: -628.644 where: short stacking energy: -264.592 Base-Backbone interact. energy: -1.250 local terms energy: -258.515670 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -75.408 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1007.139114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.139114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.139114 (E_RNA) where: Base-Base interactions energy: -611.957 where: short stacking energy: -254.484 Base-Backbone interact. energy: -1.001 local terms energy: -259.180974 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -66.765 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: 265 Temperature: 1.100000 Total energy: -972.821918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.821918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.621918 (E_RNA) where: Base-Base interactions energy: -587.005 where: short stacking energy: -248.782 Base-Backbone interact. energy: -1.270 local terms energy: -251.346851 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -67.641 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -940.678362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.678362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.478362 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -245.257 Base-Backbone interact. energy: -1.289 local terms energy: -264.704995 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -75.380 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -800.579940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.579940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.779940 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -211.585 Base-Backbone interact. energy: 0.651 local terms energy: -239.638284 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -57.644 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -785.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678954 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -189.417 Base-Backbone interact. energy: 4.597 local terms energy: -226.624931 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -136.800 (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: 265 Temperature: 1.300000 Total energy: -758.114238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.114238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.514238 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -192.287 Base-Backbone interact. energy: -1.687 local terms energy: -197.403021 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -33.499 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -722.253426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.253426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653426 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -183.266 Base-Backbone interact. energy: -0.612 local terms energy: -211.947340 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.422 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1110.786190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.786190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.986190 (E_RNA) where: Base-Base interactions energy: -666.918 where: short stacking energy: -281.698 Base-Backbone interact. energy: -0.698 local terms energy: -306.369765 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 0.950000 Total energy: -1052.322378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.322378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.522378 (E_RNA) where: Base-Base interactions energy: -621.364 where: short stacking energy: -280.898 Base-Backbone interact. energy: -0.825 local terms energy: -293.333291 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.000000 Total energy: -1019.899916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.899916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.899916 (E_RNA) where: Base-Base interactions energy: -606.433 where: short stacking energy: -267.322 Base-Backbone interact. energy: -0.149 local terms energy: -278.317497 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -80.475 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: 266 Temperature: 1.050000 Total energy: -1028.018276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.018276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.218276 (E_RNA) where: Base-Base interactions energy: -609.747 where: short stacking energy: -267.119 Base-Backbone interact. energy: -1.453 local terms energy: -280.018291 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.100000 Total energy: -963.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.998346 (E_RNA) where: Base-Base interactions energy: -564.513 where: short stacking energy: -228.094 Base-Backbone interact. energy: -0.919 local terms energy: -266.566692 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -68.076 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: 266 Temperature: 1.150000 Total energy: -943.306566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.306566 (E_RNA) where: Base-Base interactions energy: -557.748 where: short stacking energy: -245.779 Base-Backbone interact. energy: -2.106 local terms energy: -248.452535 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -63.206 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -808.501963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.501963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.501963 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -193.606 Base-Backbone interact. energy: 0.208 local terms energy: -228.244188 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.758 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -789.410030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.410030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.410030 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -206.108 Base-Backbone interact. energy: -1.904 local terms energy: -227.603400 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -58.613 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -779.412931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.412931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.012931 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -198.224 Base-Backbone interact. energy: 5.567 local terms energy: -224.295226 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -55.141 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -764.607716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.607716 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.185 local terms energy: -184.395616 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.930 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1132.172656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.172656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.372656 (E_RNA) where: Base-Base interactions energy: -700.277 where: short stacking energy: -292.653 Base-Backbone interact. energy: -0.408 local terms energy: -294.687561 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: -136.800 (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: 267 Temperature: 0.950000 Total energy: -1056.158519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.158519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.358519 (E_RNA) where: Base-Base interactions energy: -635.802 where: short stacking energy: -281.751 Base-Backbone interact. energy: -0.904 local terms energy: -282.652483 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -86.096 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1025.561705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.561705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.761705 (E_RNA) where: Base-Base interactions energy: -600.771 where: short stacking energy: -248.237 Base-Backbone interact. energy: -0.630 local terms energy: -287.360830 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: -136.800 (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: 267 Temperature: 1.050000 Total energy: -996.615032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.815032 (E_RNA) where: Base-Base interactions energy: -588.121 where: short stacking energy: -250.748 Base-Backbone interact. energy: -0.605 local terms energy: -271.088949 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: -136.800 (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: 267 Temperature: 1.100000 Total energy: -994.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.310597 (E_RNA) where: Base-Base interactions energy: -590.850 where: short stacking energy: -247.263 Base-Backbone interact. energy: -1.351 local terms energy: -265.109096 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: -136.800 (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: 267 Temperature: 1.150000 Total energy: -915.783938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.583938 (E_RNA) where: Base-Base interactions energy: -524.445 where: short stacking energy: -222.103 Base-Backbone interact. energy: -1.342 local terms energy: -256.796992 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -61.383 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: 267 Temperature: 1.200000 Total energy: -849.410456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.410456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.210456 (E_RNA) where: Base-Base interactions energy: -473.082 where: short stacking energy: -215.217 Base-Backbone interact. energy: -1.793 local terms energy: -241.335016 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -56.335 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: 267 Temperature: 1.250000 Total energy: -787.622415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.622415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.222415 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.925 local terms energy: -213.996104 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -41.487 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -753.583940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.583940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.983940 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -191.175 Base-Backbone interact. energy: 3.873 local terms energy: -205.746852 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -46.590 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -762.260416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.260416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.260416 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -183.206 Base-Backbone interact. energy: 0.632 local terms energy: -219.501193 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -45.822 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1075.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.461358 (E_RNA) where: Base-Base interactions energy: -650.461 where: short stacking energy: -285.717 Base-Backbone interact. energy: -1.337 local terms energy: -288.663766 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -85.970 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: 268 Temperature: 0.950000 Total energy: -1092.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.713393 (E_RNA) where: Base-Base interactions energy: -671.998 where: short stacking energy: -277.922 Base-Backbone interact. energy: -2.222 local terms energy: -283.494060 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -76.846 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1034.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.729782 (E_RNA) where: Base-Base interactions energy: -622.192 where: short stacking energy: -278.806 Base-Backbone interact. energy: -2.423 local terms energy: -275.115025 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -76.488 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1039.964974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.964974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.764974 (E_RNA) where: Base-Base interactions energy: -630.795 where: short stacking energy: -254.083 Base-Backbone interact. energy: 0.763 local terms energy: -276.732814 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -80.063 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: 268 Temperature: 1.100000 Total energy: -984.933783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.933783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.933783 (E_RNA) where: Base-Base interactions energy: -587.695 where: short stacking energy: -259.838 Base-Backbone interact. energy: -0.508 local terms energy: -261.730977 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -77.651 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -949.698846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.698846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.698846 (E_RNA) where: Base-Base interactions energy: -554.324 where: short stacking energy: -255.776 Base-Backbone interact. energy: -0.044 local terms energy: -260.330904 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -75.796 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -819.468659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.468659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.468659 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -196.776 Base-Backbone interact. energy: -0.392 local terms energy: -238.656608 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -57.930 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -798.779740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.779740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.779740 (E_RNA) where: Base-Base interactions energy: -458.674 where: short stacking energy: -208.569 Base-Backbone interact. energy: -1.309 local terms energy: -203.796961 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.762 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -728.211398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.211398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411398 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -188.645 Base-Backbone interact. energy: 2.055 local terms energy: -206.553408 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -38.043 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -723.019092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.019092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019092 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.020 local terms energy: -205.682900 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -35.291 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1071.662331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.662331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.662331 (E_RNA) where: Base-Base interactions energy: -644.794 where: short stacking energy: -297.022 Base-Backbone interact. energy: -0.442 local terms energy: -291.426450 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -79.647 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: 269 Temperature: 0.950000 Total energy: -1078.560691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.560691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.760691 (E_RNA) where: Base-Base interactions energy: -666.504 where: short stacking energy: -277.692 Base-Backbone interact. energy: -2.005 local terms energy: -273.252215 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.000000 Total energy: -1028.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.057165 (E_RNA) where: Base-Base interactions energy: -607.511 where: short stacking energy: -281.014 Base-Backbone interact. energy: -0.326 local terms energy: -287.220177 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -89.830 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: 269 Temperature: 1.050000 Total energy: -993.882404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.882404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.682404 (E_RNA) where: Base-Base interactions energy: -585.917 where: short stacking energy: -264.087 Base-Backbone interact. energy: -1.190 local terms energy: -273.575343 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -72.450 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -994.452531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.452531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.252531 (E_RNA) where: Base-Base interactions energy: -583.871 where: short stacking energy: -263.303 Base-Backbone interact. energy: 1.212 local terms energy: -278.593462 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -76.435 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: 269 Temperature: 1.150000 Total energy: -931.360699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.360699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.960699 (E_RNA) where: Base-Base interactions energy: -531.995 where: short stacking energy: -214.695 Base-Backbone interact. energy: -0.556 local terms energy: -267.410222 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -68.396 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -830.531614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.531614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.531614 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -198.448 Base-Backbone interact. energy: -1.043 local terms energy: -247.044731 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -57.322 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -811.783653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.783653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.383653 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -188.933 Base-Backbone interact. energy: -0.729 local terms energy: -249.722799 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -58.082 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -729.726156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.726156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126156 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -179.487 Base-Backbone interact. energy: -2.063 local terms energy: -217.089548 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -43.644 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -735.838955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.838955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438955 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -176.752 Base-Backbone interact. energy: 0.131 local terms energy: -206.274172 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -41.385 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1092.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.220966 (E_RNA) where: Base-Base interactions energy: -670.109 where: short stacking energy: -309.291 Base-Backbone interact. energy: -0.682 local terms energy: -288.429609 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -79.152 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1074.645476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.645476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.245476 (E_RNA) where: Base-Base interactions energy: -645.723 where: short stacking energy: -273.951 Base-Backbone interact. energy: -1.588 local terms energy: -295.934232 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -78.378 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1021.970127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.970127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.170127 (E_RNA) where: Base-Base interactions energy: -590.029 where: short stacking energy: -263.578 Base-Backbone interact. energy: -1.554 local terms energy: -293.587548 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: -136.800 (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: -1003.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.821689 (E_RNA) where: Base-Base interactions energy: -598.795 where: short stacking energy: -265.817 Base-Backbone interact. energy: -0.169 local terms energy: -270.857878 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -75.328 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -976.018477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.018477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.218477 (E_RNA) where: Base-Base interactions energy: -586.564 where: short stacking energy: -237.371 Base-Backbone interact. energy: -2.848 local terms energy: -249.806590 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -136.800 (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: 270 Temperature: 1.150000 Total energy: -940.578703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.578703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.578703 (E_RNA) where: Base-Base interactions energy: -560.205 where: short stacking energy: -234.690 Base-Backbone interact. energy: 1.563 local terms energy: -246.936006 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -62.470 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: 270 Temperature: 1.200000 Total energy: -806.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.200669 (E_RNA) where: Base-Base interactions energy: -447.160 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.658 local terms energy: -221.383026 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -136.800 (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: 270 Temperature: 1.250000 Total energy: -808.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.453511 (E_RNA) where: Base-Base interactions energy: -468.376 where: short stacking energy: -202.621 Base-Backbone interact. energy: -0.792 local terms energy: -204.285393 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -47.608 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -729.710054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.710054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310054 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.382 local terms energy: -194.710054 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.954 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -719.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584805 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -168.059 Base-Backbone interact. energy: 0.733 local terms energy: -228.811621 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -43.959 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1084.332196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.332196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.532196 (E_RNA) where: Base-Base interactions energy: -641.271 where: short stacking energy: -291.050 Base-Backbone interact. energy: -0.921 local terms energy: -305.340090 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -88.354 Dist. restrs. and SS energy: -136.800 (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: 271 Temperature: 0.950000 Total energy: -1102.288910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.288910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.288910 (E_RNA) where: Base-Base interactions energy: -667.577 where: short stacking energy: -272.428 Base-Backbone interact. energy: -2.066 local terms energy: -297.645639 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -75.854 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: 271 Temperature: 1.000000 Total energy: -1019.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.384823 (E_RNA) where: Base-Base interactions energy: -594.599 where: short stacking energy: -268.350 Base-Backbone interact. energy: -0.273 local terms energy: -289.513182 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -79.123 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: 271 Temperature: 1.050000 Total energy: -1029.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.150453 (E_RNA) where: Base-Base interactions energy: -605.076 where: short stacking energy: -256.964 Base-Backbone interact. energy: -0.643 local terms energy: -292.431484 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -81.079 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -983.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.887554 (E_RNA) where: Base-Base interactions energy: -575.741 where: short stacking energy: -250.167 Base-Backbone interact. energy: 0.057 local terms energy: -274.202927 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -75.663 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: 271 Temperature: 1.150000 Total energy: -917.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.637336 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -226.181 Base-Backbone interact. energy: -1.730 local terms energy: -232.265202 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -63.705 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -802.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.231026 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -208.494 Base-Backbone interact. energy: 1.381 local terms energy: -207.476474 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -52.041 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: 271 Temperature: 1.250000 Total energy: -747.881598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.881598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.481598 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -172.098 Base-Backbone interact. energy: 0.583 local terms energy: -227.139125 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -43.640 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -756.429516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.429516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029516 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.811 local terms energy: -208.940158 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -41.201 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -716.664808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.664808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264808 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -164.755 Base-Backbone interact. energy: 0.030 local terms energy: -223.238841 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.776 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1103.483182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.283182 (E_RNA) where: Base-Base interactions energy: -677.824 where: short stacking energy: -275.947 Base-Backbone interact. energy: -1.746 local terms energy: -290.713007 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -74.144 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1072.779595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.779595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.579595 (E_RNA) where: Base-Base interactions energy: -637.489 where: short stacking energy: -283.778 Base-Backbone interact. energy: -0.680 local terms energy: -301.409800 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -86.631 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: 272 Temperature: 1.000000 Total energy: -1016.670214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.670214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.870214 (E_RNA) where: Base-Base interactions energy: -598.652 where: short stacking energy: -276.750 Base-Backbone interact. energy: -1.295 local terms energy: -279.922922 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: -136.800 (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: 272 Temperature: 1.050000 Total energy: -1036.155542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.155542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.155542 (E_RNA) where: Base-Base interactions energy: -621.048 where: short stacking energy: -286.846 Base-Backbone interact. energy: -0.953 local terms energy: -279.154755 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -85.584 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1000.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.311659 (E_RNA) where: Base-Base interactions energy: -592.572 where: short stacking energy: -258.795 Base-Backbone interact. energy: -0.468 local terms energy: -272.271743 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -78.253 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -949.870647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.870647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.070647 (E_RNA) where: Base-Base interactions energy: -563.916 where: short stacking energy: -241.703 Base-Backbone interact. energy: -1.338 local terms energy: -247.816748 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: -136.800 (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: 272 Temperature: 1.200000 Total energy: -797.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.086184 (E_RNA) where: Base-Base interactions energy: -444.851 where: short stacking energy: -202.721 Base-Backbone interact. energy: -0.615 local terms energy: -224.620022 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -52.130 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -754.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.383582 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -178.433 Base-Backbone interact. energy: -1.674 local terms energy: -200.055302 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -36.728 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -712.388593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.388593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988593 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -175.568 Base-Backbone interact. energy: 0.455 local terms energy: -195.021531 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -37.298 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -747.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.478432 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -177.949 Base-Backbone interact. energy: -1.248 local terms energy: -201.236850 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -34.194 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1104.269658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.069658 (E_RNA) where: Base-Base interactions energy: -660.079 where: short stacking energy: -281.129 Base-Backbone interact. energy: -3.290 local terms energy: -307.701304 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -80.740 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: 273 Temperature: 0.950000 Total energy: -1051.623825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.623825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.623825 (E_RNA) where: Base-Base interactions energy: -617.491 where: short stacking energy: -274.404 Base-Backbone interact. energy: -0.228 local terms energy: -298.905065 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -81.641 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1045.009674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.009674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.009674 (E_RNA) where: Base-Base interactions energy: -619.554 where: short stacking energy: -274.530 Base-Backbone interact. energy: 0.294 local terms energy: -290.749421 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -81.223 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1021.027047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.027047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.227047 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -276.904 Base-Backbone interact. energy: 0.247 local terms energy: -262.123217 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -84.831 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.100000 Total energy: -975.215532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.215532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.215532 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -229.755 Base-Backbone interact. energy: -1.150 local terms energy: -256.231391 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -68.114 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -935.844031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.844031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.044031 (E_RNA) where: Base-Base interactions energy: -554.368 where: short stacking energy: -241.600 Base-Backbone interact. energy: 0.203 local terms energy: -244.879164 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -69.105 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -815.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.222286 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -201.065 Base-Backbone interact. energy: -1.060 local terms energy: -235.949570 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -59.856 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -721.419374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.419374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219375 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -178.021 Base-Backbone interact. energy: 0.250 local terms energy: -210.988783 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -39.320 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -754.372243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.372243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.572243 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -199.978 Base-Backbone interact. energy: 1.253 local terms energy: -209.578863 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -51.922 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -707.786848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.786848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586848 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.952 local terms energy: -199.534433 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -33.296 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1102.385966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.585966 (E_RNA) where: Base-Base interactions energy: -681.365 where: short stacking energy: -280.949 Base-Backbone interact. energy: -2.286 local terms energy: -281.934768 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -136.800 (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: 274 Temperature: 0.950000 Total energy: -1064.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.121599 (E_RNA) where: Base-Base interactions energy: -629.862 where: short stacking energy: -277.603 Base-Backbone interact. energy: -0.756 local terms energy: -298.504040 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -80.559 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: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1019.778117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.778117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.578117 (E_RNA) where: Base-Base interactions energy: -596.646 where: short stacking energy: -270.012 Base-Backbone interact. energy: -0.973 local terms energy: -288.959241 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -80.315 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: 274 Temperature: 1.050000 Total energy: -1025.457112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.457112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.657112 (E_RNA) where: Base-Base interactions energy: -588.947 where: short stacking energy: -260.675 Base-Backbone interact. energy: 0.685 local terms energy: -300.395093 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: -136.800 (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: 274 Temperature: 1.100000 Total energy: -987.661065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.661065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.661065 (E_RNA) where: Base-Base interactions energy: -593.905 where: short stacking energy: -255.589 Base-Backbone interact. energy: -0.821 local terms energy: -257.935116 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -72.983 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -921.838381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.838381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.038381 (E_RNA) where: Base-Base interactions energy: -537.065 where: short stacking energy: -220.080 Base-Backbone interact. energy: 1.011 local terms energy: -248.984229 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: -136.800 (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: 274 Temperature: 1.200000 Total energy: -790.160247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.160247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.360247 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -200.857 Base-Backbone interact. energy: 0.710 local terms energy: -221.192074 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: -136.800 (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: 274 Temperature: 1.250000 Total energy: -701.856910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.856910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456910 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -175.589 Base-Backbone interact. energy: 0.317 local terms energy: -192.889181 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -35.110 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -746.285449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.285449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.685449 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -179.259 Base-Backbone interact. energy: 0.110 local terms energy: -218.157360 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -52.895 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -684.045865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.045865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045865 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -171.614 Base-Backbone interact. energy: -1.177 local terms energy: -188.523380 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.757 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1106.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.481092 (E_RNA) where: Base-Base interactions energy: -677.520 where: short stacking energy: -271.421 Base-Backbone interact. energy: -1.309 local terms energy: -294.651962 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -74.807 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: 275 Temperature: 0.950000 Total energy: -1055.658997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.658997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.658997 (E_RNA) where: Base-Base interactions energy: -636.037 where: short stacking energy: -280.507 Base-Backbone interact. energy: -0.578 local terms energy: -284.043451 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -84.844 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1041.592936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.592936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.792936 (E_RNA) where: Base-Base interactions energy: -629.276 where: short stacking energy: -277.520 Base-Backbone interact. energy: -0.267 local terms energy: -275.250170 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: -136.800 (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: 275 Temperature: 1.050000 Total energy: -1026.747963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.747963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.747963 (E_RNA) where: Base-Base interactions energy: -586.684 where: short stacking energy: -270.779 Base-Backbone interact. energy: -0.115 local terms energy: -304.948924 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -89.062 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -996.706757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.706757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.906757 (E_RNA) where: Base-Base interactions energy: -585.257 where: short stacking energy: -246.900 Base-Backbone interact. energy: -0.727 local terms energy: -273.923444 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -136.800 (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: 275 Temperature: 1.150000 Total energy: -922.136426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.136426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.936426 (E_RNA) where: Base-Base interactions energy: -553.588 where: short stacking energy: -215.889 Base-Backbone interact. energy: -2.417 local terms energy: -232.930913 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -59.645 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: 275 Temperature: 1.200000 Total energy: -788.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.833220 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -199.527 Base-Backbone interact. energy: 0.254 local terms energy: -207.671574 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -52.168 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -760.213445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.213445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.213445 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -173.486 Base-Backbone interact. energy: 1.685 local terms energy: -212.970104 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -34.820 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -730.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.454347 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.800 local terms energy: -202.362228 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -40.267 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -686.704583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.704583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104583 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -163.746 Base-Backbone interact. energy: -1.180 local terms energy: -169.706832 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -37.203 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1106.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.363422 (E_RNA) where: Base-Base interactions energy: -686.699 where: short stacking energy: -279.677 Base-Backbone interact. energy: -1.347 local terms energy: -281.318004 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 0.950000 Total energy: -1071.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.514731 (E_RNA) where: Base-Base interactions energy: -645.852 where: short stacking energy: -282.658 Base-Backbone interact. energy: 1.357 local terms energy: -290.019942 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -82.851 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1016.353674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.353674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.353674 (E_RNA) where: Base-Base interactions energy: -588.283 where: short stacking energy: -271.489 Base-Backbone interact. energy: -0.779 local terms energy: -292.292421 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -83.231 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1006.497440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.497440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.697440 (E_RNA) where: Base-Base interactions energy: -598.068 where: short stacking energy: -268.397 Base-Backbone interact. energy: -0.538 local terms energy: -271.092091 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 1.100000 Total energy: -995.693766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.693766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.693766 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -249.886 Base-Backbone interact. energy: -0.162 local terms energy: -262.136736 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -66.509 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -961.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.768941 (E_RNA) where: Base-Base interactions energy: -558.636 where: short stacking energy: -242.639 Base-Backbone interact. energy: -1.335 local terms energy: -264.798111 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -73.011 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -782.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.278973 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -183.056 Base-Backbone interact. energy: -0.927 local terms energy: -218.985171 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 1.250000 Total energy: -783.753201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.753201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153201 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -189.775 Base-Backbone interact. energy: 0.858 local terms energy: -219.088497 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -46.149 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -752.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.099575 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.953 local terms energy: -205.455953 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.303 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -709.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816576 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -178.844 Base-Backbone interact. energy: 2.251 local terms energy: -193.944326 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -38.192 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1123.794299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.794299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.994299 (E_RNA) where: Base-Base interactions energy: -690.681 where: short stacking energy: -277.041 Base-Backbone interact. energy: -1.859 local terms energy: -294.453955 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -73.904 Dist. restrs. and SS energy: -136.800 (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: 277 Temperature: 0.950000 Total energy: -1060.348130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.348130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.948130 (E_RNA) where: Base-Base interactions energy: -631.809 where: short stacking energy: -269.041 Base-Backbone interact. energy: -0.760 local terms energy: -296.379537 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -82.305 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1026.573448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.573448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.573448 (E_RNA) where: Base-Base interactions energy: -616.705 where: short stacking energy: -284.681 Base-Backbone interact. energy: -0.143 local terms energy: -274.726041 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -82.837 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: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1006.365508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.365508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.365508 (E_RNA) where: Base-Base interactions energy: -587.803 where: short stacking energy: -263.640 Base-Backbone interact. energy: -0.948 local terms energy: -282.614261 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -76.673 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -988.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.180077 (E_RNA) where: Base-Base interactions energy: -597.344 where: short stacking energy: -249.024 Base-Backbone interact. energy: -1.138 local terms energy: -253.697755 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -136.800 (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: 277 Temperature: 1.150000 Total energy: -936.947029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.947029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.147029 (E_RNA) where: Base-Base interactions energy: -532.300 where: short stacking energy: -223.110 Base-Backbone interact. energy: -1.270 local terms energy: -266.576125 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: -136.800 (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: 277 Temperature: 1.200000 Total energy: -800.212518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.212518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.012518 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -194.275 Base-Backbone interact. energy: -0.579 local terms energy: -218.291634 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -43.343 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -799.431382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.431382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.031382 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -207.538 Base-Backbone interact. energy: -1.422 local terms energy: -234.193672 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -63.368 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -768.439522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.439522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.639522 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -160.507 Base-Backbone interact. energy: -2.352 local terms energy: -215.529779 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: -136.800 (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: 277 Temperature: 1.350000 Total energy: -775.287874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.287874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.087874 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -174.544 Base-Backbone interact. energy: -2.590 local terms energy: -201.501214 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -38.326 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1111.343684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.343684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.543684 (E_RNA) where: Base-Base interactions energy: -672.204 where: short stacking energy: -278.312 Base-Backbone interact. energy: -2.965 local terms energy: -299.374875 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 0.950000 Total energy: -1045.735651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.735651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.935651 (E_RNA) where: Base-Base interactions energy: -629.561 where: short stacking energy: -274.702 Base-Backbone interact. energy: -0.780 local terms energy: -278.594705 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 1.000000 Total energy: -1037.373841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.373841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.173841 (E_RNA) where: Base-Base interactions energy: -618.447 where: short stacking energy: -279.394 Base-Backbone interact. energy: -0.217 local terms energy: -285.510362 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -82.262 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1011.310928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.310928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510928 (E_RNA) where: Base-Base interactions energy: -601.540 where: short stacking energy: -267.270 Base-Backbone interact. energy: -0.565 local terms energy: -272.405930 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 1.100000 Total energy: -992.465585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.465585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.665585 (E_RNA) where: Base-Base interactions energy: -606.929 where: short stacking energy: -252.616 Base-Backbone interact. energy: 0.586 local terms energy: -249.322315 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 1.150000 Total energy: -942.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.272157 (E_RNA) where: Base-Base interactions energy: -559.450 where: short stacking energy: -221.486 Base-Backbone interact. energy: 4.834 local terms energy: -254.655883 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -65.979 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: 278 Temperature: 1.200000 Total energy: -814.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.682823 (E_RNA) where: Base-Base interactions energy: -451.971 where: short stacking energy: -202.761 Base-Backbone interact. energy: 2.876 local terms energy: -232.587447 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -47.632 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -785.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.582856 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -202.730 Base-Backbone interact. energy: 0.111 local terms energy: -233.146415 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -61.449 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -766.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.997651 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -178.167 Base-Backbone interact. energy: -2.251 local terms energy: -218.831591 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -44.077 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -775.225638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.225638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.025638 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -190.499 Base-Backbone interact. energy: 0.338 local terms energy: -190.845863 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.806 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: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1125.941781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.941781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.141781 (E_RNA) where: Base-Base interactions energy: -688.869 where: short stacking energy: -276.724 Base-Backbone interact. energy: -3.539 local terms energy: -296.734225 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: -136.800 (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: 279 Temperature: 0.950000 Total energy: -1060.576293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.576293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.576293 (E_RNA) where: Base-Base interactions energy: -621.600 where: short stacking energy: -287.796 Base-Backbone interact. energy: -0.787 local terms energy: -303.189244 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -87.565 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: 279 Temperature: 1.000000 Total energy: -1042.874107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.874107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.074107 (E_RNA) where: Base-Base interactions energy: -613.663 where: short stacking energy: -274.536 Base-Backbone interact. energy: -0.610 local terms energy: -291.800393 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -136.800 (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: 279 Temperature: 1.050000 Total energy: -998.757841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.757841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.557841 (E_RNA) where: Base-Base interactions energy: -578.397 where: short stacking energy: -262.707 Base-Backbone interact. energy: -0.669 local terms energy: -286.491622 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -81.480 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -956.287213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.287213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.487213 (E_RNA) where: Base-Base interactions energy: -574.462 where: short stacking energy: -233.744 Base-Backbone interact. energy: -1.446 local terms energy: -243.578680 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -59.548 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -968.293313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.293313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.093313 (E_RNA) where: Base-Base interactions energy: -582.505 where: short stacking energy: -259.855 Base-Backbone interact. energy: -1.176 local terms energy: -251.412732 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -69.286 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: 279 Temperature: 1.200000 Total energy: -792.702749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.702749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.702749 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -173.674 Base-Backbone interact. energy: -1.089 local terms energy: -224.092311 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -48.942 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -809.020726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.020726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.220726 (E_RNA) where: Base-Base interactions energy: -454.751 where: short stacking energy: -194.372 Base-Backbone interact. energy: 2.176 local terms energy: -219.646004 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -136.800 (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: 279 Temperature: 1.300000 Total energy: -742.911271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.911271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.911271 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -184.391 Base-Backbone interact. energy: 0.856 local terms energy: -214.852810 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -49.950 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -751.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862495 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -174.806 Base-Backbone interact. energy: 0.009 local terms energy: -206.871952 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.937 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1107.413418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.413418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.613418 (E_RNA) where: Base-Base interactions energy: -678.806 where: short stacking energy: -289.845 Base-Backbone interact. energy: -1.598 local terms energy: -290.209707 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 0.950000 Total energy: -1050.661449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.661449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.861449 (E_RNA) where: Base-Base interactions energy: -629.579 where: short stacking energy: -288.783 Base-Backbone interact. energy: -0.884 local terms energy: -283.398130 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -32.571 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1023.093998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.093998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.293998 (E_RNA) where: Base-Base interactions energy: -596.900 where: short stacking energy: -273.787 Base-Backbone interact. energy: -0.780 local terms energy: -288.614673 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -79.615 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 1.050000 Total energy: -1012.114613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.114613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.914613 (E_RNA) where: Base-Base interactions energy: -600.569 where: short stacking energy: -273.824 Base-Backbone interact. energy: -1.255 local terms energy: -277.089747 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -74.669 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -959.824953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.024953 (E_RNA) where: Base-Base interactions energy: -571.794 where: short stacking energy: -243.829 Base-Backbone interact. energy: 1.250 local terms energy: -252.481134 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 1.150000 Total energy: -945.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.780767 (E_RNA) where: Base-Base interactions energy: -568.254 where: short stacking energy: -232.729 Base-Backbone interact. energy: -0.864 local terms energy: -241.663553 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -60.320 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: 280 Temperature: 1.200000 Total energy: -817.833352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.833352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.833352 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -173.491 Base-Backbone interact. energy: -1.225 local terms energy: -244.378064 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -46.027 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -780.641466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.641466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.441466 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -192.221 Base-Backbone interact. energy: 1.129 local terms energy: -220.913936 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -56.487 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -785.697290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.697290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.297290 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -211.634 Base-Backbone interact. energy: 1.123 local terms energy: -228.763008 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -58.922 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -785.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.428840 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -183.672 Base-Backbone interact. energy: -1.913 local terms energy: -204.986153 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -48.606 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1110.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.976491 (E_RNA) where: Base-Base interactions energy: -672.501 where: short stacking energy: -278.685 Base-Backbone interact. energy: -1.893 local terms energy: -299.583361 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 0.950000 Total energy: -1060.464224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.464224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.664224 (E_RNA) where: Base-Base interactions energy: -633.445 where: short stacking energy: -287.238 Base-Backbone interact. energy: -0.819 local terms energy: -289.400516 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 1.000000 Total energy: -1021.770607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.770607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.570607 (E_RNA) where: Base-Base interactions energy: -603.462 where: short stacking energy: -266.279 Base-Backbone interact. energy: -1.037 local terms energy: -284.072041 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -74.773 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -962.912970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.912970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.112970 (E_RNA) where: Base-Base interactions energy: -570.300 where: short stacking energy: -255.138 Base-Backbone interact. energy: -0.745 local terms energy: -255.067930 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -62.597 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -987.333904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.333904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.333904 (E_RNA) where: Base-Base interactions energy: -582.238 where: short stacking energy: -260.262 Base-Backbone interact. energy: 1.581 local terms energy: -271.677026 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -77.739 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -952.831869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.831869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.031869 (E_RNA) where: Base-Base interactions energy: -575.717 where: short stacking energy: -246.354 Base-Backbone interact. energy: -0.506 local terms energy: -239.808684 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -65.597 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -802.809303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.809303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.009303 (E_RNA) where: Base-Base interactions energy: -455.027 where: short stacking energy: -205.909 Base-Backbone interact. energy: -1.337 local terms energy: -209.644671 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 1.250000 Total energy: -753.895269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.895269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.495269 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -185.007 Base-Backbone interact. energy: -0.653 local terms energy: -210.594903 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -43.868 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -742.152269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.152269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.152269 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -179.972 Base-Backbone interact. energy: -1.082 local terms energy: -228.911699 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -43.911 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -818.892905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.892905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.492905 (E_RNA) where: Base-Base interactions energy: -464.337 where: short stacking energy: -194.151 Base-Backbone interact. energy: 2.868 local terms energy: -226.024324 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -54.450 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1097.627427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.627427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.627427 (E_RNA) where: Base-Base interactions energy: -667.320 where: short stacking energy: -281.051 Base-Backbone interact. energy: -1.644 local terms energy: -293.663934 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -77.432 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: 282 Temperature: 0.950000 Total energy: -1058.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.502449 (E_RNA) where: Base-Base interactions energy: -619.819 where: short stacking energy: -282.290 Base-Backbone interact. energy: -0.758 local terms energy: -300.925374 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -86.717 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1030.100338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.100338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.300338 (E_RNA) where: Base-Base interactions energy: -606.180 where: short stacking energy: -268.855 Base-Backbone interact. energy: 0.144 local terms energy: -287.264024 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: -136.800 (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: 282 Temperature: 1.050000 Total energy: -995.531930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.531930 (E_RNA) where: Base-Base interactions energy: -583.015 where: short stacking energy: -258.943 Base-Backbone interact. energy: -2.128 local terms energy: -275.388938 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -72.027 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: 282 Temperature: 1.100000 Total energy: -1034.252628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.252628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.052628 (E_RNA) where: Base-Base interactions energy: -641.623 where: short stacking energy: -284.852 Base-Backbone interact. energy: -2.386 local terms energy: -257.043575 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -81.236 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -966.714239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.714239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.714239 (E_RNA) where: Base-Base interactions energy: -586.132 where: short stacking energy: -236.255 Base-Backbone interact. energy: -1.298 local terms energy: -244.284586 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -64.949 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: 282 Temperature: 1.200000 Total energy: -817.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270132 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -204.930 Base-Backbone interact. energy: -0.158 local terms energy: -239.143418 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -136.800 (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: 282 Temperature: 1.250000 Total energy: -749.684273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.684273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684273 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -185.658 Base-Backbone interact. energy: -0.157 local terms energy: -197.123133 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -40.258 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -803.857438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.857438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.857438 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -179.990 Base-Backbone interact. energy: -1.974 local terms energy: -240.498038 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -740.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.609396 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -194.280 Base-Backbone interact. energy: 4.918 local terms energy: -207.313565 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -38.268 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1108.449063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.449063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.249063 (E_RNA) where: Base-Base interactions energy: -678.965 where: short stacking energy: -275.844 Base-Backbone interact. energy: -1.032 local terms energy: -295.252335 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -76.041 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1047.794842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.794842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.594842 (E_RNA) where: Base-Base interactions energy: -637.592 where: short stacking energy: -288.271 Base-Backbone interact. energy: -1.179 local terms energy: -275.824256 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -85.745 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1015.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.072308 (E_RNA) where: Base-Base interactions energy: -586.300 where: short stacking energy: -254.615 Base-Backbone interact. energy: -0.817 local terms energy: -291.955314 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.050000 Total energy: -994.732482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.732482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.732482 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -262.255 Base-Backbone interact. energy: -1.201 local terms energy: -279.651264 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -80.348 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: 283 Temperature: 1.100000 Total energy: -972.942067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.942067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.942067 (E_RNA) where: Base-Base interactions energy: -576.365 where: short stacking energy: -259.098 Base-Backbone interact. energy: -0.569 local terms energy: -261.007733 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -73.447 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -960.558987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.558987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.758987 (E_RNA) where: Base-Base interactions energy: -579.201 where: short stacking energy: -236.428 Base-Backbone interact. energy: 1.365 local terms energy: -245.923116 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.200000 Total energy: -833.645289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.645289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.845289 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -210.322 Base-Backbone interact. energy: 0.315 local terms energy: -234.396283 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.250000 Total energy: -816.776880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.776880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.576880 (E_RNA) where: Base-Base interactions energy: -463.473 where: short stacking energy: -201.924 Base-Backbone interact. energy: 0.452 local terms energy: -220.555956 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -57.180 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -755.890884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.890884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.090884 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.798 local terms energy: -228.064550 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -38.757 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -724.886346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.886346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.686346 (E_RNA) where: Base-Base interactions energy: -387.825 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.064 local terms energy: -221.797560 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.469 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) out arg RESULTS//1/vh1_os1-2d18ff0b_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1115.436215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.436215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.636215 (E_RNA) where: Base-Base interactions energy: -689.314 where: short stacking energy: -288.445 Base-Backbone interact. energy: -1.279 local terms energy: -288.043354 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -80.082 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 0.950000 Total energy: -1051.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.918099 (E_RNA) where: Base-Base interactions energy: -618.376 where: short stacking energy: -280.247 Base-Backbone interact. energy: 1.343 local terms energy: -297.885330 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -87.785 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.000000 Total energy: -1034.643708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.643708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.443708 (E_RNA) where: Base-Base interactions energy: -611.359 where: short stacking energy: -263.761 Base-Backbone interact. energy: -0.382 local terms energy: -289.702983 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -78.141 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: 284 Temperature: 1.050000 Total energy: -1039.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.387427 (E_RNA) where: Base-Base interactions energy: -622.650 where: short stacking energy: -283.805 Base-Backbone interact. energy: 0.306 local terms energy: -284.043454 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -77.818 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1004.945983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.945983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.145983 (E_RNA) where: Base-Base interactions energy: -602.012 where: short stacking energy: -257.598 Base-Backbone interact. energy: -1.805 local terms energy: -264.328874 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.150000 Total energy: -950.588143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.588143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.588143 (E_RNA) where: Base-Base interactions energy: -562.735 where: short stacking energy: -240.478 Base-Backbone interact. energy: -1.166 local terms energy: -251.687986 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -59.811 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: 284 Temperature: 1.200000 Total energy: -808.865775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.865775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.065775 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -190.121 Base-Backbone interact. energy: -2.435 local terms energy: -220.106440 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -44.020 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -827.333527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.333527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.333527 (E_RNA) where: Base-Base interactions energy: -473.691 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.716 local terms energy: -217.926888 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -739.363591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.363591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563591 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -156.628 Base-Backbone interact. energy: -1.678 local terms energy: -209.111949 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.350000 Total energy: -701.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655498 (E_RNA) where: Base-Base interactions energy: -369.446 where: short stacking energy: -160.998 Base-Backbone interact. energy: 1.217 local terms energy: -212.426128 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -34.995 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1097.942706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.942706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.942706 (E_RNA) where: Base-Base interactions energy: -669.791 where: short stacking energy: -268.488 Base-Backbone interact. energy: -4.904 local terms energy: -288.247566 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -71.785 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1056.970011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.970011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.970011 (E_RNA) where: Base-Base interactions energy: -633.139 where: short stacking energy: -285.384 Base-Backbone interact. energy: -1.084 local terms energy: -287.747467 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -83.350 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: 285 Temperature: 1.000000 Total energy: -1035.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.133697 (E_RNA) where: Base-Base interactions energy: -613.666 where: short stacking energy: -269.836 Base-Backbone interact. energy: -1.094 local terms energy: -284.373300 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: -136.800 (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: 285 Temperature: 1.050000 Total energy: -1012.984603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.984603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.784603 (E_RNA) where: Base-Base interactions energy: -601.710 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.917 local terms energy: -277.157429 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -71.634 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -987.583760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.583760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.783760 (E_RNA) where: Base-Base interactions energy: -599.473 where: short stacking energy: -254.213 Base-Backbone interact. energy: -1.052 local terms energy: -250.258434 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -62.648 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -932.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.409273 (E_RNA) where: Base-Base interactions energy: -545.034 where: short stacking energy: -241.896 Base-Backbone interact. energy: -0.380 local terms energy: -253.995031 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -69.732 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -849.017372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.017372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.417372 (E_RNA) where: Base-Base interactions energy: -488.097 where: short stacking energy: -211.193 Base-Backbone interact. energy: -0.514 local terms energy: -230.806427 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -56.371 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -835.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.971548 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -200.887 Base-Backbone interact. energy: -0.661 local terms energy: -230.843105 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: -136.800 (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: 285 Temperature: 1.300000 Total energy: -753.650041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.650041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.850041 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.240 local terms energy: -209.083593 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: -136.800 (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: 285 Temperature: 1.350000 Total energy: -695.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047451 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -174.265 Base-Backbone interact. energy: -2.292 local terms energy: -205.194624 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -40.805 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1106.690897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.690897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.690897 (E_RNA) where: Base-Base interactions energy: -673.937 where: short stacking energy: -280.107 Base-Backbone interact. energy: -4.233 local terms energy: -293.521430 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -71.990 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1051.541629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.541629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.541629 (E_RNA) where: Base-Base interactions energy: -643.130 where: short stacking energy: -283.528 Base-Backbone interact. energy: -0.605 local terms energy: -272.806273 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -78.069 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: 286 Temperature: 1.000000 Total energy: -1045.884213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.884213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.884213 (E_RNA) where: Base-Base interactions energy: -629.029 where: short stacking energy: -274.050 Base-Backbone interact. energy: 0.453 local terms energy: -282.308170 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -80.086 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: 286 Temperature: 1.050000 Total energy: -1021.970033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.970033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.170033 (E_RNA) where: Base-Base interactions energy: -592.114 where: short stacking energy: -268.885 Base-Backbone interact. energy: -1.133 local terms energy: -291.922802 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: -136.800 (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: 286 Temperature: 1.100000 Total energy: -985.324242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.324242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.324242 (E_RNA) where: Base-Base interactions energy: -593.020 where: short stacking energy: -260.679 Base-Backbone interact. energy: -1.604 local terms energy: -255.700024 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -69.198 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -898.850348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.850348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.450348 (E_RNA) where: Base-Base interactions energy: -523.282 where: short stacking energy: -225.930 Base-Backbone interact. energy: 0.335 local terms energy: -244.503547 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -58.493 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: 286 Temperature: 1.200000 Total energy: -849.572129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.772129 (E_RNA) where: Base-Base interactions energy: -472.239 where: short stacking energy: -197.095 Base-Backbone interact. energy: -1.695 local terms energy: -238.837714 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -59.572 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -837.413898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.413898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.213898 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -200.756 Base-Backbone interact. energy: 1.047 local terms energy: -219.560269 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -50.570 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -729.236862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836862 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.561 local terms energy: -198.955039 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -33.468 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -708.208847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.208847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008847 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.735 local terms energy: -196.487286 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -33.248 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1111.907116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.907116 (E_RNA) where: Base-Base interactions energy: -679.498 where: short stacking energy: -269.068 Base-Backbone interact. energy: -3.927 local terms energy: -293.481839 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -73.180 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1059.461351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.461351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.661351 (E_RNA) where: Base-Base interactions energy: -628.271 where: short stacking energy: -280.499 Base-Backbone interact. energy: -0.584 local terms energy: -293.805971 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: -136.800 (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: 287 Temperature: 1.000000 Total energy: -1030.700097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.700097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.900097 (E_RNA) where: Base-Base interactions energy: -616.724 where: short stacking energy: -266.486 Base-Backbone interact. energy: -0.814 local terms energy: -276.361916 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -77.545 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1012.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.394292 (E_RNA) where: Base-Base interactions energy: -589.708 where: short stacking energy: -260.173 Base-Backbone interact. energy: -0.374 local terms energy: -285.311646 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: -136.800 (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: 287 Temperature: 1.100000 Total energy: -973.798545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.798545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.798545 (E_RNA) where: Base-Base interactions energy: -573.768 where: short stacking energy: -232.642 Base-Backbone interact. energy: -1.212 local terms energy: -263.818735 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -72.545 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -938.398517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.398517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.398517 (E_RNA) where: Base-Base interactions energy: -554.783 where: short stacking energy: -234.605 Base-Backbone interact. energy: -1.348 local terms energy: -247.267467 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -68.416 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: 287 Temperature: 1.200000 Total energy: -834.671582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.671582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.471582 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -197.073 Base-Backbone interact. energy: 0.497 local terms energy: -255.327455 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -51.654 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -846.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316526 (E_RNA) where: Base-Base interactions energy: -484.031 where: short stacking energy: -224.999 Base-Backbone interact. energy: -0.237 local terms energy: -227.048734 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -59.919 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -708.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028550 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -164.982 Base-Backbone interact. energy: -1.085 local terms energy: -212.891181 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -41.800 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -724.008000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008000 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -180.835 Base-Backbone interact. energy: -1.672 local terms energy: -182.114152 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -43.152 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1102.387256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.587256 (E_RNA) where: Base-Base interactions energy: -688.571 where: short stacking energy: -268.723 Base-Backbone interact. energy: -3.113 local terms energy: -273.902769 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -72.170 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1075.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.507672 (E_RNA) where: Base-Base interactions energy: -647.215 where: short stacking energy: -288.327 Base-Backbone interact. energy: -0.606 local terms energy: -292.687424 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -80.548 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: 288 Temperature: 1.000000 Total energy: -1038.974156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.974156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.974156 (E_RNA) where: Base-Base interactions energy: -628.975 where: short stacking energy: -265.578 Base-Backbone interact. energy: -0.320 local terms energy: -274.678796 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -72.536 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: 288 Temperature: 1.050000 Total energy: -1026.395112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.395112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.395112 (E_RNA) where: Base-Base interactions energy: -613.648 where: short stacking energy: -282.103 Base-Backbone interact. energy: -0.134 local terms energy: -277.613759 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -84.117 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: 288 Temperature: 1.100000 Total energy: -965.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.068223 (E_RNA) where: Base-Base interactions energy: -559.148 where: short stacking energy: -243.448 Base-Backbone interact. energy: -0.945 local terms energy: -269.975329 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -69.458 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: 288 Temperature: 1.150000 Total energy: -953.883980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.883980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.083980 (E_RNA) where: Base-Base interactions energy: -557.460 where: short stacking energy: -237.946 Base-Backbone interact. energy: -0.699 local terms energy: -258.924925 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -136.800 (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: 288 Temperature: 1.200000 Total energy: -913.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.492878 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -249.416 Base-Backbone interact. energy: -0.716 local terms energy: -231.408795 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -61.321 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -827.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.746646 (E_RNA) where: Base-Base interactions energy: -460.798 where: short stacking energy: -213.298 Base-Backbone interact. energy: -0.403 local terms energy: -229.545436 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: -136.800 (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: 288 Temperature: 1.300000 Total energy: -740.157920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.157920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157920 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.709 local terms energy: -202.894582 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -38.512 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -691.860253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.860253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460253 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.784 local terms energy: -166.774611 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -27.898 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1121.569826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.569826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.369826 (E_RNA) where: Base-Base interactions energy: -692.621 where: short stacking energy: -266.964 Base-Backbone interact. energy: -0.718 local terms energy: -295.030893 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -75.560 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1049.538528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.538528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.538528 (E_RNA) where: Base-Base interactions energy: -626.049 where: short stacking energy: -261.651 Base-Backbone interact. energy: 0.140 local terms energy: -288.630366 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -75.575 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: 289 Temperature: 1.000000 Total energy: -1036.622219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.622219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.622219 (E_RNA) where: Base-Base interactions energy: -625.097 where: short stacking energy: -254.557 Base-Backbone interact. energy: -1.213 local terms energy: -275.312400 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -70.937 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: 289 Temperature: 1.050000 Total energy: -991.775542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.775542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.575542 (E_RNA) where: Base-Base interactions energy: -592.088 where: short stacking energy: -256.697 Base-Backbone interact. energy: -1.475 local terms energy: -265.013247 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -74.375 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: 289 Temperature: 1.100000 Total energy: -991.905978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.905978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.905978 (E_RNA) where: Base-Base interactions energy: -582.414 where: short stacking energy: -244.813 Base-Backbone interact. energy: -0.760 local terms energy: -273.731772 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -78.258 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: 289 Temperature: 1.150000 Total energy: -954.933935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.933935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.533935 (E_RNA) where: Base-Base interactions energy: -563.456 where: short stacking energy: -230.400 Base-Backbone interact. energy: -0.139 local terms energy: -259.938362 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -71.429 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -871.717634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.717634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.517634 (E_RNA) where: Base-Base interactions energy: -504.403 where: short stacking energy: -200.145 Base-Backbone interact. energy: -1.070 local terms energy: -233.045422 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -62.019 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: 289 Temperature: 1.250000 Total energy: -769.997941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.997941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.997941 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -192.960 Base-Backbone interact. energy: -1.130 local terms energy: -204.287769 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -43.831 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -752.079044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.079044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879044 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -174.573 Base-Backbone interact. energy: -1.901 local terms energy: -214.934373 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -38.820 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -687.546803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.546803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146803 (E_RNA) where: Base-Base interactions energy: -369.696 where: short stacking energy: -166.651 Base-Backbone interact. energy: -1.922 local terms energy: -193.529645 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -36.631 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1125.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.814042 (E_RNA) where: Base-Base interactions energy: -703.359 where: short stacking energy: -288.289 Base-Backbone interact. energy: -3.268 local terms energy: -284.186491 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -74.257 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1053.972527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.972527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.972527 (E_RNA) where: Base-Base interactions energy: -641.613 where: short stacking energy: -280.428 Base-Backbone interact. energy: -0.863 local terms energy: -276.496626 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -78.598 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: 290 Temperature: 1.000000 Total energy: -1053.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.661821 (E_RNA) where: Base-Base interactions energy: -630.990 where: short stacking energy: -276.567 Base-Backbone interact. energy: -1.833 local terms energy: -283.838458 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: -136.800 (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: 290 Temperature: 1.050000 Total energy: -1003.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.010597 (E_RNA) where: Base-Base interactions energy: -593.127 where: short stacking energy: -262.522 Base-Backbone interact. energy: 0.296 local terms energy: -277.178899 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -84.224 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: 290 Temperature: 1.100000 Total energy: -990.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.639187 (E_RNA) where: Base-Base interactions energy: -575.520 where: short stacking energy: -246.298 Base-Backbone interact. energy: -1.390 local terms energy: -280.729070 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -81.621 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -944.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.919908 (E_RNA) where: Base-Base interactions energy: -563.989 where: short stacking energy: -228.411 Base-Backbone interact. energy: -0.268 local terms energy: -245.663627 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -61.663 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: 290 Temperature: 1.200000 Total energy: -799.544941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.544941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.744941 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -200.327 Base-Backbone interact. energy: -1.172 local terms energy: -235.265051 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: -136.800 (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: 290 Temperature: 1.250000 Total energy: -874.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.408710 (E_RNA) where: Base-Base interactions energy: -504.255 where: short stacking energy: -207.369 Base-Backbone interact. energy: 1.623 local terms energy: -236.776188 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -53.534 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -785.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665999 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -190.531 Base-Backbone interact. energy: 0.094 local terms energy: -221.029319 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -52.494 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -703.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359745 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.092 local terms energy: -196.805027 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -39.508 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1132.149185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.149185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.149185 (E_RNA) where: Base-Base interactions energy: -700.586 where: short stacking energy: -275.213 Base-Backbone interact. energy: -2.299 local terms energy: -294.264116 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -77.019 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: 291 Temperature: 0.950000 Total energy: -1069.921290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.921290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.921290 (E_RNA) where: Base-Base interactions energy: -648.962 where: short stacking energy: -285.660 Base-Backbone interact. energy: -1.296 local terms energy: -284.663490 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -79.406 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1032.790136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.790136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.590136 (E_RNA) where: Base-Base interactions energy: -612.999 where: short stacking energy: -271.893 Base-Backbone interact. energy: -2.449 local terms energy: -284.141419 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -76.611 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -961.542698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.542698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542698 (E_RNA) where: Base-Base interactions energy: -571.163 where: short stacking energy: -247.002 Base-Backbone interact. energy: -0.610 local terms energy: -254.769661 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -69.164 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -979.382282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.382282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.382282 (E_RNA) where: Base-Base interactions energy: -580.261 where: short stacking energy: -262.404 Base-Backbone interact. energy: -0.279 local terms energy: -263.843062 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -73.153 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: 291 Temperature: 1.150000 Total energy: -947.092600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.092600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.492600 (E_RNA) where: Base-Base interactions energy: -556.838 where: short stacking energy: -237.786 Base-Backbone interact. energy: 0.174 local terms energy: -260.829368 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -58.298 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -804.400494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.400494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.000494 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -204.674 Base-Backbone interact. energy: -0.878 local terms energy: -246.002432 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -55.242 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -880.735644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.735644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.335644 (E_RNA) where: Base-Base interactions energy: -511.114 where: short stacking energy: -207.666 Base-Backbone interact. energy: -0.635 local terms energy: -237.587403 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -63.082 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -777.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.657707 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -185.339 Base-Backbone interact. energy: -1.118 local terms energy: -234.375055 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -52.699 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -701.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417630 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -166.519 Base-Backbone interact. energy: -1.286 local terms energy: -205.798832 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -33.123 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1125.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.187915 (E_RNA) where: Base-Base interactions energy: -707.550 where: short stacking energy: -268.112 Base-Backbone interact. energy: -1.239 local terms energy: -280.399062 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 0.950000 Total energy: -1075.132067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.132067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.932067 (E_RNA) where: Base-Base interactions energy: -654.110 where: short stacking energy: -281.389 Base-Backbone interact. energy: -0.864 local terms energy: -286.958077 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -79.892 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1028.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.313621 (E_RNA) where: Base-Base interactions energy: -612.065 where: short stacking energy: -273.389 Base-Backbone interact. energy: -0.275 local terms energy: -282.973252 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -78.082 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -952.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.155302 (E_RNA) where: Base-Base interactions energy: -560.597 where: short stacking energy: -244.642 Base-Backbone interact. energy: -0.878 local terms energy: -254.680087 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 1.100000 Total energy: -1001.417839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.417839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.617839 (E_RNA) where: Base-Base interactions energy: -596.209 where: short stacking energy: -279.555 Base-Backbone interact. energy: -1.790 local terms energy: -266.619058 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 1.150000 Total energy: -960.524687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.524687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.524687 (E_RNA) where: Base-Base interactions energy: -553.929 where: short stacking energy: -235.895 Base-Backbone interact. energy: 1.457 local terms energy: -273.053020 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -73.051 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: 292 Temperature: 1.200000 Total energy: -927.551934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.551934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.351934 (E_RNA) where: Base-Base interactions energy: -538.275 where: short stacking energy: -234.585 Base-Backbone interact. energy: -1.320 local terms energy: -254.757819 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -61.898 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: 292 Temperature: 1.250000 Total energy: -820.465601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.465601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.465601 (E_RNA) where: Base-Base interactions energy: -464.196 where: short stacking energy: -212.219 Base-Backbone interact. energy: -1.434 local terms energy: -219.835811 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -56.714 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -719.295295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.295295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895295 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.066 local terms energy: -203.573552 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -38.682 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -745.083116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.083116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083116 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -178.390 Base-Backbone interact. energy: -0.923 local terms energy: -216.779733 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -43.576 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1111.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.733127 (E_RNA) where: Base-Base interactions energy: -676.496 where: short stacking energy: -266.419 Base-Backbone interact. energy: -2.890 local terms energy: -295.346959 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 0.950000 Total energy: -1051.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.582303 (E_RNA) where: Base-Base interactions energy: -633.963 where: short stacking energy: -263.017 Base-Backbone interact. energy: -0.229 local terms energy: -280.390136 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -77.986 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1078.295423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.295423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.495423 (E_RNA) where: Base-Base interactions energy: -658.407 where: short stacking energy: -290.143 Base-Backbone interact. energy: -1.286 local terms energy: -281.802492 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 1.050000 Total energy: -976.560203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.560203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.760203 (E_RNA) where: Base-Base interactions energy: -561.941 where: short stacking energy: -243.969 Base-Backbone interact. energy: -1.022 local terms energy: -276.797969 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 1.100000 Total energy: -992.503017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.503017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.503017 (E_RNA) where: Base-Base interactions energy: -576.385 where: short stacking energy: -251.035 Base-Backbone interact. energy: 1.639 local terms energy: -282.756976 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -79.960 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: 293 Temperature: 1.150000 Total energy: -948.914727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.914727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.914727 (E_RNA) where: Base-Base interactions energy: -568.178 where: short stacking energy: -250.410 Base-Backbone interact. energy: -0.057 local terms energy: -245.679326 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -75.536 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: 293 Temperature: 1.200000 Total energy: -923.083090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.083090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.883090 (E_RNA) where: Base-Base interactions energy: -528.655 where: short stacking energy: -224.451 Base-Backbone interact. energy: -0.379 local terms energy: -260.848274 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -63.573 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: 293 Temperature: 1.250000 Total energy: -816.954595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.954595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.754595 (E_RNA) where: Base-Base interactions energy: -466.243 where: short stacking energy: -197.326 Base-Backbone interact. energy: 0.861 local terms energy: -218.372497 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.608 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -716.013927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.013927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213927 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -168.977 Base-Backbone interact. energy: -1.389 local terms energy: -221.520827 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -46.209 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -754.906687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.906687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906687 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.465 local terms energy: -222.748948 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.914 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1116.558824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.558824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.758824 (E_RNA) where: Base-Base interactions energy: -701.115 where: short stacking energy: -279.320 Base-Backbone interact. energy: -1.223 local terms energy: -277.420274 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -77.354 Dist. restrs. and SS energy: -136.800 (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: 294 Temperature: 0.950000 Total energy: -1050.378330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.378330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.978330 (E_RNA) where: Base-Base interactions energy: -629.377 where: short stacking energy: -280.796 Base-Backbone interact. energy: -0.287 local terms energy: -289.314082 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -87.817 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1042.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.793853 (E_RNA) where: Base-Base interactions energy: -623.928 where: short stacking energy: -291.199 Base-Backbone interact. energy: -0.899 local terms energy: -285.966686 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -84.348 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -990.499831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.499831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.499831 (E_RNA) where: Base-Base interactions energy: -575.106 where: short stacking energy: -256.054 Base-Backbone interact. energy: -2.370 local terms energy: -278.024569 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -76.103 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -983.247603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.247603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.047603 (E_RNA) where: Base-Base interactions energy: -583.378 where: short stacking energy: -256.497 Base-Backbone interact. energy: -0.090 local terms energy: -266.580052 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -67.624 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -930.257167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.257167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.257167 (E_RNA) where: Base-Base interactions energy: -534.408 where: short stacking energy: -227.250 Base-Backbone interact. energy: -1.157 local terms energy: -259.691879 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -62.741 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: 294 Temperature: 1.200000 Total energy: -908.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.948117 (E_RNA) where: Base-Base interactions energy: -533.672 where: short stacking energy: -256.460 Base-Backbone interact. energy: 0.669 local terms energy: -252.945555 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -73.709 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -815.686627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.686627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.286627 (E_RNA) where: Base-Base interactions energy: -452.960 where: short stacking energy: -188.834 Base-Backbone interact. energy: -0.668 local terms energy: -230.658325 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -54.218 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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -764.834196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.834196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.034196 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -178.881 Base-Backbone interact. energy: 0.783 local terms energy: -224.834017 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -51.252 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -742.900162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.900162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500162 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -189.847 Base-Backbone interact. energy: -0.675 local terms energy: -220.261681 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -54.013 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: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1088.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.475853 (E_RNA) where: Base-Base interactions energy: -664.655 where: short stacking energy: -273.761 Base-Backbone interact. energy: -1.230 local terms energy: -285.591226 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -73.902 Dist. restrs. and SS energy: -136.800 (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: 295 Temperature: 0.950000 Total energy: -1032.004761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.004761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.004761 (E_RNA) where: Base-Base interactions energy: -606.597 where: short stacking energy: -272.053 Base-Backbone interact. energy: -0.860 local terms energy: -289.547682 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -75.466 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: 295 Temperature: 1.000000 Total energy: -1072.169256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.169256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.369256 (E_RNA) where: Base-Base interactions energy: -645.184 where: short stacking energy: -293.530 Base-Backbone interact. energy: 0.459 local terms energy: -290.644287 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: -136.800 (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: 295 Temperature: 1.050000 Total energy: -986.686855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.686855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.686855 (E_RNA) where: Base-Base interactions energy: -594.398 where: short stacking energy: -248.297 Base-Backbone interact. energy: -0.883 local terms energy: -256.405298 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -79.423 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: 295 Temperature: 1.100000 Total energy: -995.032062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.032062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.832062 (E_RNA) where: Base-Base interactions energy: -601.441 where: short stacking energy: -281.303 Base-Backbone interact. energy: -0.588 local terms energy: -259.803724 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -76.719 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: 295 Temperature: 1.150000 Total energy: -941.421397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.421397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.821397 (E_RNA) where: Base-Base interactions energy: -563.623 where: short stacking energy: -267.534 Base-Backbone interact. energy: -0.936 local terms energy: -256.262683 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -72.009 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -908.423855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.423855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.223855 (E_RNA) where: Base-Base interactions energy: -531.572 where: short stacking energy: -211.105 Base-Backbone interact. energy: -1.924 local terms energy: -241.728263 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -65.640 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -844.927701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.927701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.927701 (E_RNA) where: Base-Base interactions energy: -471.954 where: short stacking energy: -198.936 Base-Backbone interact. energy: 1.469 local terms energy: -239.442293 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -50.989 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -766.961184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.761184 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -171.305 Base-Backbone interact. energy: 0.712 local terms energy: -231.912898 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -41.874 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -720.504178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.504178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504178 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.399 local terms energy: -190.869574 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -32.348 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1102.338269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.338269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.538269 (E_RNA) where: Base-Base interactions energy: -680.180 where: short stacking energy: -281.933 Base-Backbone interact. energy: -1.910 local terms energy: -283.448559 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 0.950000 Total energy: -1049.395239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.395239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.395239 (E_RNA) where: Base-Base interactions energy: -616.226 where: short stacking energy: -282.543 Base-Backbone interact. energy: -1.474 local terms energy: -296.695755 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -82.828 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: 296 Temperature: 1.000000 Total energy: -1059.649804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.649804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.849804 (E_RNA) where: Base-Base interactions energy: -630.327 where: short stacking energy: -270.548 Base-Backbone interact. energy: 0.147 local terms energy: -292.669499 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.050000 Total energy: -980.088293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.088293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.288293 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.274 local terms energy: -264.281898 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.100000 Total energy: -984.008938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.008938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.408938 (E_RNA) where: Base-Base interactions energy: -578.236 where: short stacking energy: -258.228 Base-Backbone interact. energy: -1.450 local terms energy: -283.722336 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -75.414 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -948.349353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.349353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.349353 (E_RNA) where: Base-Base interactions energy: -567.188 where: short stacking energy: -247.200 Base-Backbone interact. energy: -0.216 local terms energy: -245.945027 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -76.260 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: 296 Temperature: 1.200000 Total energy: -844.971801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.771801 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -223.783 Base-Backbone interact. energy: -2.099 local terms energy: -235.263009 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -60.047 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -909.448651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.448651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.048651 (E_RNA) where: Base-Base interactions energy: -538.982 where: short stacking energy: -220.961 Base-Backbone interact. energy: -1.217 local terms energy: -237.849090 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -67.323 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -737.498800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.498800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098800 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -169.162 Base-Backbone interact. energy: 3.992 local terms energy: -213.020746 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -45.862 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -704.339499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.339499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139499 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -164.396 Base-Backbone interact. energy: 0.950 local terms energy: -192.600208 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -37.183 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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1107.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.171732 (E_RNA) where: Base-Base interactions energy: -679.391 where: short stacking energy: -279.930 Base-Backbone interact. energy: -0.709 local terms energy: -292.072378 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -77.895 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1052.467062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.467062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.467062 (E_RNA) where: Base-Base interactions energy: -623.186 where: short stacking energy: -280.347 Base-Backbone interact. energy: 1.064 local terms energy: -295.344552 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -84.714 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: 297 Temperature: 1.000000 Total energy: -1058.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.159324 (E_RNA) where: Base-Base interactions energy: -651.754 where: short stacking energy: -283.843 Base-Backbone interact. energy: 0.218 local terms energy: -271.623011 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -79.477 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: 297 Temperature: 1.050000 Total energy: -961.022205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.022205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.622205 (E_RNA) where: Base-Base interactions energy: -597.074 where: short stacking energy: -246.786 Base-Backbone interact. energy: -0.104 local terms energy: -241.444442 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -71.507 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: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -975.108694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.108694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.108694 (E_RNA) where: Base-Base interactions energy: -559.931 where: short stacking energy: -239.405 Base-Backbone interact. energy: -1.350 local terms energy: -278.827127 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -72.477 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: 297 Temperature: 1.150000 Total energy: -950.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.059894 (E_RNA) where: Base-Base interactions energy: -568.909 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.418 local terms energy: -245.732710 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -71.583 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -860.069057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.269057 (E_RNA) where: Base-Base interactions energy: -488.542 where: short stacking energy: -234.488 Base-Backbone interact. energy: -0.646 local terms energy: -252.081699 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -68.476 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -898.532996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.532996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.532996 (E_RNA) where: Base-Base interactions energy: -532.225 where: short stacking energy: -204.644 Base-Backbone interact. energy: -0.958 local terms energy: -230.350153 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -63.264 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -734.949706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.949706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149706 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -173.274 Base-Backbone interact. energy: 2.164 local terms energy: -210.097244 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -136.800 (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: 297 Temperature: 1.350000 Total energy: -728.060160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.060160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860160 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.122 local terms energy: -202.665835 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -43.655 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1100.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.264920 (E_RNA) where: Base-Base interactions energy: -671.823 where: short stacking energy: -269.466 Base-Backbone interact. energy: -2.537 local terms energy: -288.905455 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -76.408 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1077.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.054885 (E_RNA) where: Base-Base interactions energy: -654.293 where: short stacking energy: -285.424 Base-Backbone interact. energy: -0.202 local terms energy: -287.559292 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -82.436 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: 298 Temperature: 1.000000 Total energy: -1001.933112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.933112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.333112 (E_RNA) where: Base-Base interactions energy: -590.328 where: short stacking energy: -267.738 Base-Backbone interact. energy: -0.927 local terms energy: -290.077760 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -78.628 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1023.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.936876 (E_RNA) where: Base-Base interactions energy: -614.799 where: short stacking energy: -252.521 Base-Backbone interact. energy: -1.305 local terms energy: -270.832819 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.100000 Total energy: -967.243081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.243081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.443081 (E_RNA) where: Base-Base interactions energy: -569.067 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.568 local terms energy: -260.807842 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -72.462 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -957.464131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.464131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.664131 (E_RNA) where: Base-Base interactions energy: -562.229 where: short stacking energy: -247.493 Base-Backbone interact. energy: -1.307 local terms energy: -257.128257 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.200000 Total energy: -906.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.104159 (E_RNA) where: Base-Base interactions energy: -525.390 where: short stacking energy: -218.502 Base-Backbone interact. energy: -0.841 local terms energy: -248.873169 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -62.767 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -813.407120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.407120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.807120 (E_RNA) where: Base-Base interactions energy: -455.410 where: short stacking energy: -207.579 Base-Backbone interact. energy: -0.746 local terms energy: -236.650324 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -56.728 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -747.533938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.533938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333938 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -176.977 Base-Backbone interact. energy: 1.147 local terms energy: -204.473887 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -44.328 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: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -735.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536823 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -178.798 Base-Backbone interact. energy: -0.021 local terms energy: -184.700448 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -41.212 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1096.818891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.818891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.818891 (E_RNA) where: Base-Base interactions energy: -669.789 where: short stacking energy: -271.853 Base-Backbone interact. energy: -0.479 local terms energy: -291.551349 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -73.796 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1072.215109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.215109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.215109 (E_RNA) where: Base-Base interactions energy: -633.342 where: short stacking energy: -276.596 Base-Backbone interact. energy: -1.302 local terms energy: -302.571145 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -85.249 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: 299 Temperature: 1.000000 Total energy: -1013.135959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.135959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.535959 (E_RNA) where: Base-Base interactions energy: -597.864 where: short stacking energy: -282.603 Base-Backbone interact. energy: -1.560 local terms energy: -293.112533 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -84.104 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1018.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.931594 (E_RNA) where: Base-Base interactions energy: -613.226 where: short stacking energy: -267.159 Base-Backbone interact. energy: -1.206 local terms energy: -267.500070 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: -136.800 (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: 299 Temperature: 1.100000 Total energy: -945.320332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.320332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.120332 (E_RNA) where: Base-Base interactions energy: -538.790 where: short stacking energy: -235.552 Base-Backbone interact. energy: -0.136 local terms energy: -273.194485 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -69.243 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -916.867076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.867076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.067076 (E_RNA) where: Base-Base interactions energy: -522.460 where: short stacking energy: -213.703 Base-Backbone interact. energy: -1.662 local terms energy: -255.945031 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: -136.800 (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: 299 Temperature: 1.200000 Total energy: -941.710589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.710589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.910589 (E_RNA) where: Base-Base interactions energy: -551.405 where: short stacking energy: -224.315 Base-Backbone interact. energy: 0.354 local terms energy: -253.859717 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: -136.800 (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: 299 Temperature: 1.250000 Total energy: -825.616354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.616354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.216354 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.735 local terms energy: -249.669437 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -53.143 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -744.846590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.846590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846590 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -187.373 Base-Backbone interact. energy: -1.933 local terms energy: -184.606196 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.307 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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -732.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454378 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -176.646 Base-Backbone interact. energy: -1.006 local terms energy: -202.028184 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -39.534 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1085.673741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.673741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.873741 (E_RNA) where: Base-Base interactions energy: -671.190 where: short stacking energy: -270.269 Base-Backbone interact. energy: -1.820 local terms energy: -275.863355 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: -136.800 (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: 300 Temperature: 0.950000 Total energy: -1064.171030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.171030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.171030 (E_RNA) where: Base-Base interactions energy: -643.073 where: short stacking energy: -285.314 Base-Backbone interact. energy: -0.717 local terms energy: -285.380823 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -88.596 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: 300 Temperature: 1.000000 Total energy: -1029.758558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.758558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.358558 (E_RNA) where: Base-Base interactions energy: -620.434 where: short stacking energy: -289.770 Base-Backbone interact. energy: -0.378 local terms energy: -286.546829 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -82.442 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1004.691621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.691621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.691621 (E_RNA) where: Base-Base interactions energy: -611.207 where: short stacking energy: -255.685 Base-Backbone interact. energy: -1.515 local terms energy: -256.970202 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -69.082 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: 300 Temperature: 1.100000 Total energy: -930.839594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.839594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.039594 (E_RNA) where: Base-Base interactions energy: -527.930 where: short stacking energy: -225.693 Base-Backbone interact. energy: -1.916 local terms energy: -264.193487 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -64.473 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -954.818654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.818654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.018654 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.201 local terms energy: -261.780922 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: -136.800 (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: 300 Temperature: 1.200000 Total energy: -952.218616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.218616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418616 (E_RNA) where: Base-Base interactions energy: -558.247 where: short stacking energy: -242.823 Base-Backbone interact. energy: -1.004 local terms energy: -256.167437 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: -136.800 (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: 300 Temperature: 1.250000 Total energy: -816.092006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.092006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692006 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.515 local terms energy: -239.148339 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -50.900 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -767.496426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.496426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.296426 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -183.133 Base-Backbone interact. energy: 0.232 local terms energy: -207.958961 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -43.060 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -722.414999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.414999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214999 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -167.435 Base-Backbone interact. energy: 3.393 local terms energy: -209.018338 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -45.525 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1102.914389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.914389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.114389 (E_RNA) where: Base-Base interactions energy: -680.198 where: short stacking energy: -275.873 Base-Backbone interact. energy: -1.003 local terms energy: -284.912883 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -136.800 (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: 301 Temperature: 0.950000 Total energy: -1060.103194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.103194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.303194 (E_RNA) where: Base-Base interactions energy: -630.198 where: short stacking energy: -274.976 Base-Backbone interact. energy: 0.144 local terms energy: -293.248802 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: -136.800 (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: 301 Temperature: 1.000000 Total energy: -1034.624417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.624417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.224417 (E_RNA) where: Base-Base interactions energy: -614.506 where: short stacking energy: -293.449 Base-Backbone interact. energy: -0.599 local terms energy: -297.119201 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -90.564 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -999.216795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.216795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.416795 (E_RNA) where: Base-Base interactions energy: -604.881 where: short stacking energy: -243.382 Base-Backbone interact. energy: -0.822 local terms energy: -256.713659 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: -136.800 (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: -956.701345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.701345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.701345 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -240.210 Base-Backbone interact. energy: -0.655 local terms energy: -268.929428 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -72.766 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: 301 Temperature: 1.150000 Total energy: -966.508414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.508414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.308414 (E_RNA) where: Base-Base interactions energy: -559.808 where: short stacking energy: -238.435 Base-Backbone interact. energy: 0.038 local terms energy: -273.538594 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -79.464 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: 301 Temperature: 1.200000 Total energy: -925.890520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.890520 (E_RNA) where: Base-Base interactions energy: -554.273 where: short stacking energy: -233.719 Base-Backbone interact. energy: 0.241 local terms energy: -236.858523 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -62.326 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -815.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498602 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -194.705 Base-Backbone interact. energy: -1.710 local terms energy: -228.613678 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -58.606 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -767.850002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.850002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850002 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -195.922 Base-Backbone interact. energy: 0.459 local terms energy: -211.864518 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -43.978 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -754.157199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.157199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.957199 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -167.385 Base-Backbone interact. energy: -1.597 local terms energy: -208.785254 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -39.557 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1094.929279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.929279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.129279 (E_RNA) where: Base-Base interactions energy: -664.733 where: short stacking energy: -279.064 Base-Backbone interact. energy: -2.875 local terms energy: -290.520792 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -78.551 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 0.950000 Total energy: -1066.150307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.150307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.350307 (E_RNA) where: Base-Base interactions energy: -629.638 where: short stacking energy: -270.960 Base-Backbone interact. energy: -0.710 local terms energy: -299.002698 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 1.000000 Total energy: -1032.706943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.706943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.706943 (E_RNA) where: Base-Base interactions energy: -621.915 where: short stacking energy: -271.349 Base-Backbone interact. energy: -1.002 local terms energy: -274.789465 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -73.287 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: 302 Temperature: 1.050000 Total energy: -997.736445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.736445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.336445 (E_RNA) where: Base-Base interactions energy: -602.253 where: short stacking energy: -262.911 Base-Backbone interact. energy: -1.682 local terms energy: -271.402020 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -84.886 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -947.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.693082 (E_RNA) where: Base-Base interactions energy: -552.319 where: short stacking energy: -236.401 Base-Backbone interact. energy: -1.355 local terms energy: -259.019278 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -69.448 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: 302 Temperature: 1.150000 Total energy: -957.785727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.785727 (E_RNA) where: Base-Base interactions energy: -565.619 where: short stacking energy: -243.742 Base-Backbone interact. energy: -0.162 local terms energy: -257.004191 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -76.643 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -885.990585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.990585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.790585 (E_RNA) where: Base-Base interactions energy: -515.989 where: short stacking energy: -217.697 Base-Backbone interact. energy: -0.955 local terms energy: -235.846480 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -59.333 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: 302 Temperature: 1.250000 Total energy: -807.985139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.985139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.585139 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -213.698 Base-Backbone interact. energy: -0.658 local terms energy: -231.342109 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -63.359 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -746.291145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.291145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291145 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -175.446 Base-Backbone interact. energy: -1.441 local terms energy: -202.201509 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -39.963 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -733.491480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.491480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291480 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.037 local terms energy: -204.695393 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -37.049 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1110.818862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.818862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.818862 (E_RNA) where: Base-Base interactions energy: -679.111 where: short stacking energy: -291.195 Base-Backbone interact. energy: -3.260 local terms energy: -293.448156 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -80.899 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1054.838777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.838777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.438777 (E_RNA) where: Base-Base interactions energy: -633.544 where: short stacking energy: -274.392 Base-Backbone interact. energy: -1.983 local terms energy: -287.911694 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -78.527 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1038.367189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.367189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.367189 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -276.354 Base-Backbone interact. energy: 0.353 local terms energy: -281.369765 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -76.071 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: 303 Temperature: 1.050000 Total energy: -1004.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.879943 (E_RNA) where: Base-Base interactions energy: -620.446 where: short stacking energy: -259.996 Base-Backbone interact. energy: -0.741 local terms energy: -264.692417 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -77.364 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -930.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.211246 (E_RNA) where: Base-Base interactions energy: -533.311 where: short stacking energy: -231.546 Base-Backbone interact. energy: 0.171 local terms energy: -264.070862 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -67.854 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: 303 Temperature: 1.150000 Total energy: -954.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.869734 (E_RNA) where: Base-Base interactions energy: -570.007 where: short stacking energy: -239.495 Base-Backbone interact. energy: -0.456 local terms energy: -252.406154 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -62.405 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -897.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.641923 (E_RNA) where: Base-Base interactions energy: -544.339 where: short stacking energy: -243.204 Base-Backbone interact. energy: -0.675 local terms energy: -233.627830 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -61.971 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -869.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.657653 (E_RNA) where: Base-Base interactions energy: -505.215 where: short stacking energy: -234.003 Base-Backbone interact. energy: 0.844 local terms energy: -246.286253 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -65.171 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -760.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322812 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -180.215 Base-Backbone interact. energy: -1.238 local terms energy: -200.939586 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 1.350000 Total energy: -700.421591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.421591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.821591 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.933 local terms energy: -190.531373 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -29.146 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1100.372572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.372572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.572572 (E_RNA) where: Base-Base interactions energy: -689.748 where: short stacking energy: -285.914 Base-Backbone interact. energy: -2.908 local terms energy: -270.916945 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -77.531 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1052.926684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.926684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.126684 (E_RNA) where: Base-Base interactions energy: -632.225 where: short stacking energy: -275.436 Base-Backbone interact. energy: -0.630 local terms energy: -283.272313 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -136.800 (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: 304 Temperature: 1.000000 Total energy: -1029.123158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.123158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.523158 (E_RNA) where: Base-Base interactions energy: -617.714 where: short stacking energy: -275.780 Base-Backbone interact. energy: -0.202 local terms energy: -290.607430 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -81.230 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1012.435856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.435856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.635856 (E_RNA) where: Base-Base interactions energy: -618.820 where: short stacking energy: -268.796 Base-Backbone interact. energy: -0.760 local terms energy: -256.055631 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -136.800 (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: 304 Temperature: 1.100000 Total energy: -984.528799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.528799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.528799 (E_RNA) where: Base-Base interactions energy: -589.320 where: short stacking energy: -260.531 Base-Backbone interact. energy: -1.448 local terms energy: -258.760648 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -75.247 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -948.031751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.031751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.031751 (E_RNA) where: Base-Base interactions energy: -542.134 where: short stacking energy: -220.569 Base-Backbone interact. energy: 0.300 local terms energy: -271.198342 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -75.630 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -844.254898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.254898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.854898 (E_RNA) where: Base-Base interactions energy: -459.898 where: short stacking energy: -224.598 Base-Backbone interact. energy: -1.486 local terms energy: -260.470888 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -66.529 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -870.665850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.665850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.865850 (E_RNA) where: Base-Base interactions energy: -519.231 where: short stacking energy: -221.143 Base-Backbone interact. energy: -1.072 local terms energy: -231.563377 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -59.720 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -703.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142098 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.564 local terms energy: -181.202194 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -37.061 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -731.044980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.044980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244980 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.077 local terms energy: -189.150243 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -45.574 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1118.789530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.789530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.789530 (E_RNA) where: Base-Base interactions energy: -688.002 where: short stacking energy: -292.813 Base-Backbone interact. energy: -3.857 local terms energy: -291.931263 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -80.110 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1065.174876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.174876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.774876 (E_RNA) where: Base-Base interactions energy: -632.052 where: short stacking energy: -302.363 Base-Backbone interact. energy: -0.790 local terms energy: -309.932935 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -94.539 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1026.464129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.464129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.464129 (E_RNA) where: Base-Base interactions energy: -609.314 where: short stacking energy: -265.838 Base-Backbone interact. energy: -1.753 local terms energy: -280.396703 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -80.349 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: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1039.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.012193 (E_RNA) where: Base-Base interactions energy: -626.151 where: short stacking energy: -272.312 Base-Backbone interact. energy: -0.285 local terms energy: -277.576461 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -79.990 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -994.596638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.596638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.796638 (E_RNA) where: Base-Base interactions energy: -587.519 where: short stacking energy: -247.908 Base-Backbone interact. energy: -0.129 local terms energy: -270.148678 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: -136.800 (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: 305 Temperature: 1.150000 Total energy: -955.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.324985 (E_RNA) where: Base-Base interactions energy: -561.436 where: short stacking energy: -239.862 Base-Backbone interact. energy: 0.209 local terms energy: -259.098720 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -62.437 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: 305 Temperature: 1.200000 Total energy: -850.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.317904 (E_RNA) where: Base-Base interactions energy: -498.086 where: short stacking energy: -230.283 Base-Backbone interact. energy: -0.410 local terms energy: -231.822544 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -73.207 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -864.987625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.987625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.387625 (E_RNA) where: Base-Base interactions energy: -514.602 where: short stacking energy: -231.128 Base-Backbone interact. energy: 2.567 local terms energy: -232.353344 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -69.246 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -723.556742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.556742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756742 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -164.468 Base-Backbone interact. energy: 1.426 local terms energy: -225.395068 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -36.489 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -730.840414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440414 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -175.566 Base-Backbone interact. energy: 0.266 local terms energy: -198.311035 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -39.849 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1111.138280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.138280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.338280 (E_RNA) where: Base-Base interactions energy: -676.390 where: short stacking energy: -272.103 Base-Backbone interact. energy: -1.471 local terms energy: -296.477239 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: -136.800 (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: 306 Temperature: 0.950000 Total energy: -1061.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.840463 (E_RNA) where: Base-Base interactions energy: -630.278 where: short stacking energy: -306.456 Base-Backbone interact. energy: -2.047 local terms energy: -308.515178 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -91.205 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1021.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.124004 (E_RNA) where: Base-Base interactions energy: -607.865 where: short stacking energy: -261.880 Base-Backbone interact. energy: 0.069 local terms energy: -277.327547 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: -136.800 (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: 306 Temperature: 1.050000 Total energy: -1007.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.088502 (E_RNA) where: Base-Base interactions energy: -588.724 where: short stacking energy: -247.522 Base-Backbone interact. energy: -1.026 local terms energy: -282.337999 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -75.443 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1008.674381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.674381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.874381 (E_RNA) where: Base-Base interactions energy: -602.045 where: short stacking energy: -256.533 Base-Backbone interact. energy: -1.728 local terms energy: -268.101360 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -75.497 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -920.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.751814 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -220.726 Base-Backbone interact. energy: -1.157 local terms energy: -255.872905 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -67.977 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -912.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.631135 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -206.957 Base-Backbone interact. energy: -1.846 local terms energy: -258.793073 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -56.369 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -818.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.597131 (E_RNA) where: Base-Base interactions energy: -480.873 where: short stacking energy: -201.639 Base-Backbone interact. energy: 1.405 local terms energy: -220.128558 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -51.305 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -777.409629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.009629 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.472 local terms energy: -207.398668 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -45.377 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: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -698.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515241 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -176.268 Base-Backbone interact. energy: -1.339 local terms energy: -188.402151 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -42.526 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1110.623817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.623817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.423817 (E_RNA) where: Base-Base interactions energy: -694.205 where: short stacking energy: -274.950 Base-Backbone interact. energy: -1.271 local terms energy: -281.948688 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -80.455 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1055.446227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.446227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.046227 (E_RNA) where: Base-Base interactions energy: -627.228 where: short stacking energy: -295.975 Base-Backbone interact. energy: -2.095 local terms energy: -303.723696 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -90.423 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1048.735148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.735148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.535148 (E_RNA) where: Base-Base interactions energy: -624.856 where: short stacking energy: -283.267 Base-Backbone interact. energy: -1.123 local terms energy: -289.555495 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -83.738 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1020.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.277700 (E_RNA) where: Base-Base interactions energy: -613.392 where: short stacking energy: -264.486 Base-Backbone interact. energy: 0.035 local terms energy: -269.921527 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -78.723 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1003.622146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.622146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.422146 (E_RNA) where: Base-Base interactions energy: -611.233 where: short stacking energy: -268.205 Base-Backbone interact. energy: -2.282 local terms energy: -256.906452 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -71.363 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: 307 Temperature: 1.150000 Total energy: -909.250921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.250921 (E_RNA) where: Base-Base interactions energy: -540.006 where: short stacking energy: -226.001 Base-Backbone interact. energy: -2.305 local terms energy: -231.940300 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -53.494 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -918.556751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.556751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.556751 (E_RNA) where: Base-Base interactions energy: -532.101 where: short stacking energy: -218.603 Base-Backbone interact. energy: -1.157 local terms energy: -250.298692 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -62.270 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -827.509995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.709995 (E_RNA) where: Base-Base interactions energy: -465.575 where: short stacking energy: -216.710 Base-Backbone interact. energy: -1.269 local terms energy: -241.865496 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -57.557 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -753.816902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616902 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -174.223 Base-Backbone interact. energy: 0.258 local terms energy: -201.256587 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -40.207 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -733.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566808 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.110 local terms energy: -208.048138 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -32.818 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1112.792633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.792633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.592633 (E_RNA) where: Base-Base interactions energy: -679.665 where: short stacking energy: -268.360 Base-Backbone interact. energy: -0.333 local terms energy: -299.594663 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -77.738 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1062.248876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.248876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.448876 (E_RNA) where: Base-Base interactions energy: -646.504 where: short stacking energy: -292.504 Base-Backbone interact. energy: -0.612 local terms energy: -296.332486 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -84.579 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1032.244525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.244525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.244525 (E_RNA) where: Base-Base interactions energy: -604.229 where: short stacking energy: -272.255 Base-Backbone interact. energy: -1.730 local terms energy: -291.285147 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -36.886 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: 308 Temperature: 1.050000 Total energy: -1001.299454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.299454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.499454 (E_RNA) where: Base-Base interactions energy: -582.236 where: short stacking energy: -245.417 Base-Backbone interact. energy: -0.965 local terms energy: -281.298648 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: -136.800 (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: 308 Temperature: 1.100000 Total energy: -1018.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.127925 (E_RNA) where: Base-Base interactions energy: -613.193 where: short stacking energy: -263.943 Base-Backbone interact. energy: -1.812 local terms energy: -268.122326 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -69.597 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -943.553353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.553353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.353353 (E_RNA) where: Base-Base interactions energy: -545.561 where: short stacking energy: -236.894 Base-Backbone interact. energy: -0.842 local terms energy: -263.950031 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -69.062 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: 308 Temperature: 1.200000 Total energy: -864.213800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.213800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.213800 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -200.112 Base-Backbone interact. energy: -1.316 local terms energy: -233.583122 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -57.951 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -849.751593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.751593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.151593 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -229.298 Base-Backbone interact. energy: 1.959 local terms energy: -258.754509 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -60.648 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -771.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.705526 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -187.648 Base-Backbone interact. energy: -1.165 local terms energy: -213.803411 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -47.568 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -762.483433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.483433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083433 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -178.069 Base-Backbone interact. energy: -1.283 local terms energy: -206.082083 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -39.704 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1100.102042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.102042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.302042 (E_RNA) where: Base-Base interactions energy: -661.714 where: short stacking energy: -269.460 Base-Backbone interact. energy: -0.790 local terms energy: -300.798085 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 0.950000 Total energy: -1045.752324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.752324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.352324 (E_RNA) where: Base-Base interactions energy: -623.579 where: short stacking energy: -269.990 Base-Backbone interact. energy: -0.322 local terms energy: -299.450563 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -81.908 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1038.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.980936 (E_RNA) where: Base-Base interactions energy: -627.911 where: short stacking energy: -285.271 Base-Backbone interact. energy: -1.806 local terms energy: -272.263385 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 1.050000 Total energy: -1000.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.991838 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -260.770 Base-Backbone interact. energy: -1.224 local terms energy: -282.981332 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -77.123 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: 309 Temperature: 1.100000 Total energy: -1001.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.855055 (E_RNA) where: Base-Base interactions energy: -593.865 where: short stacking energy: -269.376 Base-Backbone interact. energy: -0.929 local terms energy: -270.061571 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 1.150000 Total energy: -941.636096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.636096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.836096 (E_RNA) where: Base-Base interactions energy: -541.495 where: short stacking energy: -229.330 Base-Backbone interact. energy: 2.087 local terms energy: -265.428579 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 1.200000 Total energy: -885.794437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.794437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.594437 (E_RNA) where: Base-Base interactions energy: -517.463 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.665 local terms energy: -234.466793 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -55.824 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: 309 Temperature: 1.250000 Total energy: -831.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.579568 (E_RNA) where: Base-Base interactions energy: -466.745 where: short stacking energy: -221.841 Base-Backbone interact. energy: -0.700 local terms energy: -242.133952 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -60.208 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -736.691500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.691500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291500 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.530 local terms energy: -207.486883 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -35.998 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -773.682851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.682851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.682851 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -197.139 Base-Backbone interact. energy: 1.222 local terms energy: -211.743160 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.592 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1088.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.500931 (E_RNA) where: Base-Base interactions energy: -650.180 where: short stacking energy: -268.057 Base-Backbone interact. energy: 0.163 local terms energy: -301.483290 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 0.950000 Total energy: -1042.611380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.611380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.011380 (E_RNA) where: Base-Base interactions energy: -636.471 where: short stacking energy: -293.553 Base-Backbone interact. energy: -2.229 local terms energy: -283.311455 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -84.541 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1058.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.243176 (E_RNA) where: Base-Base interactions energy: -637.057 where: short stacking energy: -265.858 Base-Backbone interact. energy: -1.000 local terms energy: -285.185817 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -76.088 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1019.407415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.407415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.607415 (E_RNA) where: Base-Base interactions energy: -611.787 where: short stacking energy: -267.736 Base-Backbone interact. energy: -0.884 local terms energy: -269.936617 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 1.100000 Total energy: -989.114630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.114630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.514630 (E_RNA) where: Base-Base interactions energy: -592.197 where: short stacking energy: -271.419 Base-Backbone interact. energy: 0.188 local terms energy: -267.505392 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -77.120 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -902.771787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.771787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.771787 (E_RNA) where: Base-Base interactions energy: -509.904 where: short stacking energy: -218.039 Base-Backbone interact. energy: -0.415 local terms energy: -257.453133 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -62.191 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: 310 Temperature: 1.200000 Total energy: -861.306766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.306766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.106766 (E_RNA) where: Base-Base interactions energy: -509.386 where: short stacking energy: -235.295 Base-Backbone interact. energy: -2.098 local terms energy: -225.622628 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -63.505 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -917.177950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.177950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.977950 (E_RNA) where: Base-Base interactions energy: -536.171 where: short stacking energy: -233.146 Base-Backbone interact. energy: 0.742 local terms energy: -248.549511 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -64.121 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -782.957463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.957463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.157463 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -188.309 Base-Backbone interact. energy: -0.695 local terms energy: -211.644822 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 1.350000 Total energy: -689.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780499 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -165.649 Base-Backbone interact. energy: 0.739 local terms energy: -206.768601 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -35.475 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1086.367559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.367559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.367559 (E_RNA) where: Base-Base interactions energy: -664.280 where: short stacking energy: -270.595 Base-Backbone interact. energy: 1.566 local terms energy: -288.653523 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -76.511 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1057.763491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.763491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.563491 (E_RNA) where: Base-Base interactions energy: -640.738 where: short stacking energy: -270.386 Base-Backbone interact. energy: -1.382 local terms energy: -282.443835 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -75.734 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1022.254755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.254755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.654755 (E_RNA) where: Base-Base interactions energy: -624.504 where: short stacking energy: -282.884 Base-Backbone interact. energy: -0.211 local terms energy: -276.940266 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -73.393 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1016.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.518278 (E_RNA) where: Base-Base interactions energy: -580.936 where: short stacking energy: -268.135 Base-Backbone interact. energy: -0.427 local terms energy: -298.154792 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -77.005 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -992.798529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.798529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.798529 (E_RNA) where: Base-Base interactions energy: -576.999 where: short stacking energy: -269.932 Base-Backbone interact. energy: -1.624 local terms energy: -279.175775 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -84.133 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -933.112737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.112737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.312737 (E_RNA) where: Base-Base interactions energy: -544.564 where: short stacking energy: -241.104 Base-Backbone interact. energy: -0.763 local terms energy: -259.985001 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -67.016 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -865.866530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.466530 (E_RNA) where: Base-Base interactions energy: -498.416 where: short stacking energy: -229.895 Base-Backbone interact. energy: -0.410 local terms energy: -244.640476 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -65.789 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -897.124824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.124824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.324824 (E_RNA) where: Base-Base interactions energy: -541.882 where: short stacking energy: -217.346 Base-Backbone interact. energy: 0.504 local terms energy: -218.947278 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.839 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -764.833662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.833662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.433662 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -189.547 Base-Backbone interact. energy: 0.933 local terms energy: -205.931305 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -42.606 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -712.098537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.098537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098537 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -173.204 Base-Backbone interact. energy: -2.652 local terms energy: -193.640619 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -45.525 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1078.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.318111 (E_RNA) where: Base-Base interactions energy: -637.529 where: short stacking energy: -278.839 Base-Backbone interact. energy: -1.111 local terms energy: -304.677856 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -82.864 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: 312 Temperature: 0.950000 Total energy: -1077.814986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.814986 (E_RNA) where: Base-Base interactions energy: -662.590 where: short stacking energy: -275.921 Base-Backbone interact. energy: 0.817 local terms energy: -281.041422 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -73.286 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: 312 Temperature: 1.000000 Total energy: -1020.665870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.665870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.065870 (E_RNA) where: Base-Base interactions energy: -606.689 where: short stacking energy: -277.371 Base-Backbone interact. energy: 0.500 local terms energy: -284.876962 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -85.504 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1002.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.700370 (E_RNA) where: Base-Base interactions energy: -616.222 where: short stacking energy: -284.511 Base-Backbone interact. energy: -0.728 local terms energy: -266.750993 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -82.561 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -997.721311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.721311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.921311 (E_RNA) where: Base-Base interactions energy: -585.820 where: short stacking energy: -257.961 Base-Backbone interact. energy: -2.802 local terms energy: -272.298701 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: -136.800 (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: -926.397148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.397148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197148 (E_RNA) where: Base-Base interactions energy: -523.933 where: short stacking energy: -224.023 Base-Backbone interact. energy: 0.182 local terms energy: -269.446015 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -69.433 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: 312 Temperature: 1.200000 Total energy: -896.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.492584 (E_RNA) where: Base-Base interactions energy: -521.169 where: short stacking energy: -239.386 Base-Backbone interact. energy: -0.437 local terms energy: -244.886688 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -61.765 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -813.182111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.182111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.782111 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -185.292 Base-Backbone interact. energy: -1.410 local terms energy: -240.349555 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -51.361 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -813.732162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.532162 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -197.943 Base-Backbone interact. energy: -0.650 local terms energy: -241.516357 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -50.375 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -725.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054229 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -180.767 Base-Backbone interact. energy: -1.805 local terms energy: -203.947442 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -42.091 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1068.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.024945 (E_RNA) where: Base-Base interactions energy: -641.233 where: short stacking energy: -282.809 Base-Backbone interact. energy: 0.161 local terms energy: -293.952865 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -81.084 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1072.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.693505 (E_RNA) where: Base-Base interactions energy: -666.586 where: short stacking energy: -271.164 Base-Backbone interact. energy: -1.478 local terms energy: -271.629081 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -70.488 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1029.815949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.815949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.015949 (E_RNA) where: Base-Base interactions energy: -599.636 where: short stacking energy: -272.935 Base-Backbone interact. energy: -1.717 local terms energy: -291.663228 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -77.391 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1021.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.358847 (E_RNA) where: Base-Base interactions energy: -618.265 where: short stacking energy: -286.198 Base-Backbone interact. energy: -0.858 local terms energy: -280.235987 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -81.744 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1001.685013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.685013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.885013 (E_RNA) where: Base-Base interactions energy: -582.079 where: short stacking energy: -248.949 Base-Backbone interact. energy: -0.698 local terms energy: -282.108023 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 1.150000 Total energy: -933.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.721766 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -236.644 Base-Backbone interact. energy: 0.876 local terms energy: -248.104106 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -70.400 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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -879.169614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.169614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.969614 (E_RNA) where: Base-Base interactions energy: -514.595 where: short stacking energy: -211.204 Base-Backbone interact. energy: -0.241 local terms energy: -231.133113 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -48.184 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: 313 Temperature: 1.250000 Total energy: -812.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.619740 (E_RNA) where: Base-Base interactions energy: -476.900 where: short stacking energy: -224.640 Base-Backbone interact. energy: -0.672 local terms energy: -220.047875 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -66.375 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -790.584824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.584824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784824 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -200.067 Base-Backbone interact. energy: -1.685 local terms energy: -226.606974 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -49.150 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -719.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965702 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.471 local terms energy: -202.924650 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -46.248 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1079.260122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.260122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.460122 (E_RNA) where: Base-Base interactions energy: -650.627 where: short stacking energy: -293.501 Base-Backbone interact. energy: -0.851 local terms energy: -290.982738 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 0.950000 Total energy: -1069.109384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.109384 (E_RNA) where: Base-Base interactions energy: -667.647 where: short stacking energy: -267.215 Base-Backbone interact. energy: -0.589 local terms energy: -265.873353 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -71.905 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: 314 Temperature: 1.000000 Total energy: -1057.456742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.456742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.856742 (E_RNA) where: Base-Base interactions energy: -635.615 where: short stacking energy: -294.086 Base-Backbone interact. energy: -1.044 local terms energy: -300.197143 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -90.270 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1033.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.472193 (E_RNA) where: Base-Base interactions energy: -613.408 where: short stacking energy: -256.531 Base-Backbone interact. energy: -1.431 local terms energy: -281.633417 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -75.503 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -994.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.591361 (E_RNA) where: Base-Base interactions energy: -589.650 where: short stacking energy: -262.317 Base-Backbone interact. energy: 0.468 local terms energy: -274.409428 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -82.571 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -921.245016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.245016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.245016 (E_RNA) where: Base-Base interactions energy: -532.158 where: short stacking energy: -223.323 Base-Backbone interact. energy: 0.740 local terms energy: -254.827133 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -59.323 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -873.207808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.207808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.207808 (E_RNA) where: Base-Base interactions energy: -511.441 where: short stacking energy: -222.950 Base-Backbone interact. energy: -0.319 local terms energy: -226.448327 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -61.519 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -824.968218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.968218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.768218 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.258 local terms energy: -221.379766 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -59.915 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -765.290443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.290443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.890443 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -186.071 Base-Backbone interact. energy: -0.856 local terms energy: -200.851403 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -37.591 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -698.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868161 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.675 local terms energy: -185.261510 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -33.612 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1088.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.709564 (E_RNA) where: Base-Base interactions energy: -660.441 where: short stacking energy: -290.973 Base-Backbone interact. energy: -0.748 local terms energy: -290.520049 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: -136.800 (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: -1099.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.282359 (E_RNA) where: Base-Base interactions energy: -671.408 where: short stacking energy: -281.033 Base-Backbone interact. energy: -1.156 local terms energy: -289.717588 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: -136.800 (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: 315 Temperature: 1.000000 Total energy: -1044.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.561959 (E_RNA) where: Base-Base interactions energy: -635.760 where: short stacking energy: -303.586 Base-Backbone interact. energy: -0.297 local terms energy: -287.505329 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -89.558 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1015.496150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.496150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.696150 (E_RNA) where: Base-Base interactions energy: -598.515 where: short stacking energy: -267.377 Base-Backbone interact. energy: -1.029 local terms energy: -279.151799 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: -136.800 (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: 315 Temperature: 1.100000 Total energy: -998.721910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.721910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.721910 (E_RNA) where: Base-Base interactions energy: -600.061 where: short stacking energy: -265.201 Base-Backbone interact. energy: -0.251 local terms energy: -263.409860 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -72.774 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: 315 Temperature: 1.150000 Total energy: -905.315093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.515093 (E_RNA) where: Base-Base interactions energy: -532.256 where: short stacking energy: -226.478 Base-Backbone interact. energy: -1.155 local terms energy: -235.104235 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: -136.800 (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: -883.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.146368 (E_RNA) where: Base-Base interactions energy: -513.731 where: short stacking energy: -217.982 Base-Backbone interact. energy: 1.120 local terms energy: -237.534510 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -51.523 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -789.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853510 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -188.839 Base-Backbone interact. energy: 2.113 local terms energy: -227.446695 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -52.360 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -764.864533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.864533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.264533 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -197.936 Base-Backbone interact. energy: -0.908 local terms energy: -218.276005 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -53.279 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -720.654233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.654233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654233 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -162.199 Base-Backbone interact. energy: -1.948 local terms energy: -203.939126 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -37.097 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1089.418012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.418012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.618012 (E_RNA) where: Base-Base interactions energy: -643.427 where: short stacking energy: -283.209 Base-Backbone interact. energy: -0.825 local terms energy: -308.365607 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -85.526 Dist. restrs. and SS energy: -136.800 (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: 316 Temperature: 0.950000 Total energy: -1071.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.627537 (E_RNA) where: Base-Base interactions energy: -647.745 where: short stacking energy: -262.145 Base-Backbone interact. energy: -3.104 local terms energy: -283.778557 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: -136.800 (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: 316 Temperature: 1.000000 Total energy: -1026.575292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.575292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.775292 (E_RNA) where: Base-Base interactions energy: -617.728 where: short stacking energy: -273.138 Base-Backbone interact. energy: 0.508 local terms energy: -272.555071 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: -136.800 (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: -1016.530298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.530298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.130298 (E_RNA) where: Base-Base interactions energy: -617.897 where: short stacking energy: -277.818 Base-Backbone interact. energy: -0.063 local terms energy: -276.170875 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -84.824 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -995.739446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.739446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.139446 (E_RNA) where: Base-Base interactions energy: -597.563 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.418 local terms energy: -268.158604 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -77.308 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: 316 Temperature: 1.150000 Total energy: -927.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.672880 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -216.974 Base-Backbone interact. energy: -0.669 local terms energy: -244.332517 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -61.923 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -846.371863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.571863 (E_RNA) where: Base-Base interactions energy: -491.217 where: short stacking energy: -192.542 Base-Backbone interact. energy: -0.887 local terms energy: -217.467544 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -46.320 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -779.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.677772 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -178.646 Base-Backbone interact. energy: -1.229 local terms energy: -225.473745 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -42.593 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -728.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969826 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -186.235 Base-Backbone interact. energy: 0.864 local terms energy: -206.094273 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -44.302 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -712.271996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.271996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871996 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -155.185 Base-Backbone interact. energy: 2.931 local terms energy: -221.785678 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -41.016 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1068.453838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.453838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.453838 (E_RNA) where: Base-Base interactions energy: -646.059 where: short stacking energy: -289.167 Base-Backbone interact. energy: -1.611 local terms energy: -285.783757 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -79.458 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: 317 Temperature: 0.950000 Total energy: -1077.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.953165 (E_RNA) where: Base-Base interactions energy: -672.639 where: short stacking energy: -268.248 Base-Backbone interact. energy: -3.323 local terms energy: -267.991868 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -73.563 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: 317 Temperature: 1.000000 Total energy: -1018.436220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.436220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.436220 (E_RNA) where: Base-Base interactions energy: -613.725 where: short stacking energy: -278.569 Base-Backbone interact. energy: -0.439 local terms energy: -269.272880 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -77.944 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1002.591031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.591031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.591031 (E_RNA) where: Base-Base interactions energy: -585.537 where: short stacking energy: -248.957 Base-Backbone interact. energy: -0.873 local terms energy: -281.180514 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -71.061 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: 317 Temperature: 1.100000 Total energy: -1004.438935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.438935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.038935 (E_RNA) where: Base-Base interactions energy: -596.158 where: short stacking energy: -275.054 Base-Backbone interact. energy: 0.120 local terms energy: -286.001374 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -84.112 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -950.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.705802 (E_RNA) where: Base-Base interactions energy: -558.544 where: short stacking energy: -233.175 Base-Backbone interact. energy: -0.449 local terms energy: -254.712453 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: -136.800 (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: 317 Temperature: 1.200000 Total energy: -883.310192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.310192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.310192 (E_RNA) where: Base-Base interactions energy: -518.509 where: short stacking energy: -215.856 Base-Backbone interact. energy: 0.805 local terms energy: -230.606431 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -53.211 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -765.635164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.635164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435164 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -189.302 Base-Backbone interact. energy: -0.266 local terms energy: -190.329217 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.919 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -817.355140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.355140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.955140 (E_RNA) where: Base-Base interactions energy: -463.856 where: short stacking energy: -196.974 Base-Backbone interact. energy: 1.446 local terms energy: -223.544795 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -56.671 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -696.100149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300149 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.011 local terms energy: -196.668453 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.970 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1098.237916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.237916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.237916 (E_RNA) where: Base-Base interactions energy: -681.402 where: short stacking energy: -289.612 Base-Backbone interact. energy: -1.665 local terms energy: -280.170785 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -81.057 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1081.723772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.723772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.723772 (E_RNA) where: Base-Base interactions energy: -631.310 where: short stacking energy: -286.703 Base-Backbone interact. energy: -1.056 local terms energy: -314.357620 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -88.100 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: 318 Temperature: 1.000000 Total energy: -1031.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.434405 (E_RNA) where: Base-Base interactions energy: -623.108 where: short stacking energy: -263.571 Base-Backbone interact. energy: -1.154 local terms energy: -270.172094 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: -136.800 (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: 318 Temperature: 1.050000 Total energy: -1006.454598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.454598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.254598 (E_RNA) where: Base-Base interactions energy: -595.722 where: short stacking energy: -245.244 Base-Backbone interact. energy: -2.094 local terms energy: -275.438947 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -70.431 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: 318 Temperature: 1.100000 Total energy: -972.945980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.945980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.145980 (E_RNA) where: Base-Base interactions energy: -577.638 where: short stacking energy: -248.046 Base-Backbone interact. energy: -1.486 local terms energy: -257.022192 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -71.965 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -972.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.325728 (E_RNA) where: Base-Base interactions energy: -577.042 where: short stacking energy: -253.688 Base-Backbone interact. energy: -0.523 local terms energy: -272.760337 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -85.519 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -911.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.122799 (E_RNA) where: Base-Base interactions energy: -531.013 where: short stacking energy: -221.127 Base-Backbone interact. energy: 2.077 local terms energy: -249.186501 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -59.146 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -766.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.330600 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -182.154 Base-Backbone interact. energy: -1.805 local terms energy: -221.014649 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -42.716 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -803.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.747471 (E_RNA) where: Base-Base interactions energy: -457.180 where: short stacking energy: -192.608 Base-Backbone interact. energy: -1.372 local terms energy: -212.194815 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.150 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -662.561381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.561381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761381 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.534 local terms energy: -192.632406 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -28.437 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1087.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.817645 (E_RNA) where: Base-Base interactions energy: -676.116 where: short stacking energy: -278.832 Base-Backbone interact. energy: -3.721 local terms energy: -270.979746 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 0.950000 Total energy: -1054.081001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.081001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.281001 (E_RNA) where: Base-Base interactions energy: -622.851 where: short stacking energy: -280.342 Base-Backbone interact. energy: -0.735 local terms energy: -293.695162 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 1.000000 Total energy: -1057.663878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.663878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.863878 (E_RNA) where: Base-Base interactions energy: -625.028 where: short stacking energy: -276.971 Base-Backbone interact. energy: -0.831 local terms energy: -295.004049 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 1.050000 Total energy: -1016.968983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.968983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.968983 (E_RNA) where: Base-Base interactions energy: -608.576 where: short stacking energy: -266.356 Base-Backbone interact. energy: -0.000 local terms energy: -273.392337 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -73.600 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -988.914250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.914250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.914250 (E_RNA) where: Base-Base interactions energy: -598.008 where: short stacking energy: -264.215 Base-Backbone interact. energy: -0.532 local terms energy: -255.373607 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -73.992 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: 319 Temperature: 1.150000 Total energy: -979.629165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.629165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.229165 (E_RNA) where: Base-Base interactions energy: -580.345 where: short stacking energy: -257.508 Base-Backbone interact. energy: -1.595 local terms energy: -275.289266 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -70.344 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -903.881725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.881725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.081725 (E_RNA) where: Base-Base interactions energy: -530.580 where: short stacking energy: -213.759 Base-Backbone interact. energy: -1.040 local terms energy: -235.462287 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 1.250000 Total energy: -825.171850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.171850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.371850 (E_RNA) where: Base-Base interactions energy: -469.510 where: short stacking energy: -199.647 Base-Backbone interact. energy: -0.523 local terms energy: -218.339321 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 1.300000 Total energy: -740.823968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.823968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823968 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -184.526 Base-Backbone interact. energy: 0.289 local terms energy: -197.786763 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -42.077 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -689.691275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.691275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691275 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.422 local terms energy: -201.160282 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -31.353 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1090.904598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.904598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.104598 (E_RNA) where: Base-Base interactions energy: -662.959 where: short stacking energy: -281.475 Base-Backbone interact. energy: -2.597 local terms energy: -288.548619 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 0.950000 Total energy: -1054.297690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.497690 (E_RNA) where: Base-Base interactions energy: -627.543 where: short stacking energy: -277.762 Base-Backbone interact. energy: -2.101 local terms energy: -287.853778 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.000000 Total energy: -1039.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.201431 (E_RNA) where: Base-Base interactions energy: -627.363 where: short stacking energy: -278.887 Base-Backbone interact. energy: -0.225 local terms energy: -274.612923 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -86.194 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.050000 Total energy: -1003.300407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.300407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.300407 (E_RNA) where: Base-Base interactions energy: -607.647 where: short stacking energy: -263.986 Base-Backbone interact. energy: -0.404 local terms energy: -260.249736 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -76.036 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: 320 Temperature: 1.100000 Total energy: -993.108612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.108612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.108612 (E_RNA) where: Base-Base interactions energy: -589.449 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.662 local terms energy: -267.998032 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -72.778 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -981.190282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.190282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.990282 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -255.330 Base-Backbone interact. energy: -1.111 local terms energy: -281.485088 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -78.657 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -922.478460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.478460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.278460 (E_RNA) where: Base-Base interactions energy: -531.082 where: short stacking energy: -212.727 Base-Backbone interact. energy: -0.999 local terms energy: -257.197607 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -60.235 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -861.417233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.417233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.617233 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -214.012 Base-Backbone interact. energy: -0.728 local terms energy: -244.543812 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -61.766 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -715.210830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.210830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210830 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -179.007 Base-Backbone interact. energy: 1.026 local terms energy: -198.528443 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -44.337 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -742.610179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.610179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810179 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.694 local terms energy: -198.047593 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: -136.800 (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: 321 Temperature: 0.900000 Total energy: -1085.812486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.812486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.012486 (E_RNA) where: Base-Base interactions energy: -664.255 where: short stacking energy: -270.257 Base-Backbone interact. energy: -1.688 local terms energy: -283.069991 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -78.813 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1052.436746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.436746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.436746 (E_RNA) where: Base-Base interactions energy: -629.105 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.790 local terms energy: -287.541671 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -79.596 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: 321 Temperature: 1.000000 Total energy: -1033.179089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.179089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.179089 (E_RNA) where: Base-Base interactions energy: -614.868 where: short stacking energy: -273.735 Base-Backbone interact. energy: -1.457 local terms energy: -281.853587 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -82.742 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: 321 Temperature: 1.050000 Total energy: -992.979811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.979811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.179811 (E_RNA) where: Base-Base interactions energy: -594.035 where: short stacking energy: -250.033 Base-Backbone interact. energy: 2.807 local terms energy: -264.951982 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -68.986 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1011.786854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.786854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.186854 (E_RNA) where: Base-Base interactions energy: -604.004 where: short stacking energy: -254.146 Base-Backbone interact. energy: -1.285 local terms energy: -276.897722 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -77.752 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: 321 Temperature: 1.150000 Total energy: -958.168978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.168978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.368978 (E_RNA) where: Base-Base interactions energy: -591.981 where: short stacking energy: -251.646 Base-Backbone interact. energy: -0.759 local terms energy: -246.629366 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -73.733 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -898.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.992164 (E_RNA) where: Base-Base interactions energy: -528.765 where: short stacking energy: -215.306 Base-Backbone interact. energy: 0.736 local terms energy: -236.962891 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -55.408 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -829.742728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.742728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.542728 (E_RNA) where: Base-Base interactions energy: -485.523 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.900 local terms energy: -210.120301 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -53.512 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -760.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.309376 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -192.272 Base-Backbone interact. energy: -0.574 local terms energy: -197.151925 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -53.379 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -729.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512423 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.837 local terms energy: -195.120655 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -32.224 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1095.527062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.527062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.527062 (E_RNA) where: Base-Base interactions energy: -672.604 where: short stacking energy: -276.052 Base-Backbone interact. energy: -3.096 local terms energy: -284.826758 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -81.685 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1053.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.082996 (E_RNA) where: Base-Base interactions energy: -644.082 where: short stacking energy: -272.195 Base-Backbone interact. energy: -0.179 local terms energy: -272.821814 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 1.000000 Total energy: -1014.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.588249 (E_RNA) where: Base-Base interactions energy: -600.004 where: short stacking energy: -250.245 Base-Backbone interact. energy: -0.699 local terms energy: -276.885115 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 1.050000 Total energy: -1021.405262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.405262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.405262 (E_RNA) where: Base-Base interactions energy: -614.771 where: short stacking energy: -265.533 Base-Backbone interact. energy: -1.484 local terms energy: -270.150059 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -75.175 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: 322 Temperature: 1.100000 Total energy: -1011.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.706086 (E_RNA) where: Base-Base interactions energy: -600.090 where: short stacking energy: -249.991 Base-Backbone interact. energy: -0.832 local terms energy: -275.783887 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -83.315 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: 322 Temperature: 1.150000 Total energy: -978.515534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.915534 (E_RNA) where: Base-Base interactions energy: -587.769 where: short stacking energy: -280.593 Base-Backbone interact. energy: -0.430 local terms energy: -269.716090 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -77.492 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -905.922825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.922825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.122825 (E_RNA) where: Base-Base interactions energy: -508.368 where: short stacking energy: -231.305 Base-Backbone interact. energy: -1.021 local terms energy: -259.733710 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -66.138 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -848.070702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.070702 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.613 local terms energy: -230.391759 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -61.575 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: 322 Temperature: 1.300000 Total energy: -758.015009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.015009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.415009 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.884 local terms energy: -216.813712 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -50.300 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -734.285930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.285930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085930 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -165.912 Base-Backbone interact. energy: -2.305 local terms energy: -197.331661 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -34.283 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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1111.852085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.852085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.852085 (E_RNA) where: Base-Base interactions energy: -677.073 where: short stacking energy: -289.599 Base-Backbone interact. energy: -2.610 local terms energy: -297.168676 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -85.084 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1065.910215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.910215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.910215 (E_RNA) where: Base-Base interactions energy: -646.641 where: short stacking energy: -298.320 Base-Backbone interact. energy: -0.688 local terms energy: -283.581294 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -86.282 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: 323 Temperature: 1.000000 Total energy: -1035.406166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.406166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.206166 (E_RNA) where: Base-Base interactions energy: -604.102 where: short stacking energy: -267.470 Base-Backbone interact. energy: -0.938 local terms energy: -297.166525 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -74.595 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1032.638169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.638169 (E_RNA) where: Base-Base interactions energy: -623.873 where: short stacking energy: -264.235 Base-Backbone interact. energy: -1.612 local terms energy: -272.152986 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -70.735 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1007.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.028444 (E_RNA) where: Base-Base interactions energy: -601.855 where: short stacking energy: -270.179 Base-Backbone interact. energy: -0.345 local terms energy: -271.828119 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -75.582 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: 323 Temperature: 1.150000 Total energy: -974.352136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.352136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.952136 (E_RNA) where: Base-Base interactions energy: -581.330 where: short stacking energy: -257.494 Base-Backbone interact. energy: 0.002 local terms energy: -270.625051 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -73.844 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -857.332047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.332047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.332047 (E_RNA) where: Base-Base interactions energy: -483.942 where: short stacking energy: -217.059 Base-Backbone interact. energy: -0.709 local terms energy: -237.681389 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -59.654 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -838.298675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.298675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.098675 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -182.072 Base-Backbone interact. energy: -1.445 local terms energy: -238.814293 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -44.202 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -758.103854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.103854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.503854 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -198.726 Base-Backbone interact. energy: 0.477 local terms energy: -193.021101 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -42.701 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -720.682934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.682934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682934 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -160.254 Base-Backbone interact. energy: 4.863 local terms energy: -204.674639 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -36.420 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1116.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.087899 (E_RNA) where: Base-Base interactions energy: -676.523 where: short stacking energy: -281.882 Base-Backbone interact. energy: -2.191 local terms energy: -301.374046 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -80.715 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 0.950000 Total energy: -1064.910142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.910142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.110142 (E_RNA) where: Base-Base interactions energy: -641.486 where: short stacking energy: -282.177 Base-Backbone interact. energy: -0.486 local terms energy: -286.137943 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 1.000000 Total energy: -1039.404265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.404265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.604265 (E_RNA) where: Base-Base interactions energy: -612.561 where: short stacking energy: -262.540 Base-Backbone interact. energy: -0.906 local terms energy: -289.137063 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -85.223 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 1.050000 Total energy: -1026.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.997283 (E_RNA) where: Base-Base interactions energy: -614.793 where: short stacking energy: -272.251 Base-Backbone interact. energy: 1.245 local terms energy: -281.448414 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -81.973 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -988.996135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.996135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.596135 (E_RNA) where: Base-Base interactions energy: -601.730 where: short stacking energy: -266.313 Base-Backbone interact. energy: -0.535 local terms energy: -264.331161 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -76.225 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -967.704209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.704209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.504209 (E_RNA) where: Base-Base interactions energy: -585.151 where: short stacking energy: -249.237 Base-Backbone interact. energy: -0.522 local terms energy: -248.831118 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -70.505 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -864.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.939562 (E_RNA) where: Base-Base interactions energy: -503.325 where: short stacking energy: -229.245 Base-Backbone interact. energy: -0.298 local terms energy: -229.317072 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -58.958 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -876.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.958682 (E_RNA) where: Base-Base interactions energy: -515.336 where: short stacking energy: -214.283 Base-Backbone interact. energy: 0.201 local terms energy: -229.823622 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -52.425 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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -782.606395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.606395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.406395 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -195.723 Base-Backbone interact. energy: -1.144 local terms energy: -215.543293 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.073 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -729.153635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.153635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953635 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -162.778 Base-Backbone interact. energy: 2.442 local terms energy: -204.826261 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -29.121 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1115.077085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.077085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.277085 (E_RNA) where: Base-Base interactions energy: -686.183 where: short stacking energy: -288.402 Base-Backbone interact. energy: -2.031 local terms energy: -290.062949 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 0.950000 Total energy: -1062.820527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.820527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.020527 (E_RNA) where: Base-Base interactions energy: -640.377 where: short stacking energy: -290.282 Base-Backbone interact. energy: -0.471 local terms energy: -285.172511 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.000000 Total energy: -1032.390025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.390025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.590025 (E_RNA) where: Base-Base interactions energy: -608.494 where: short stacking energy: -279.441 Base-Backbone interact. energy: -1.894 local terms energy: -285.202284 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -77.531 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1016.067269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.067269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.067269 (E_RNA) where: Base-Base interactions energy: -602.464 where: short stacking energy: -263.102 Base-Backbone interact. energy: -1.442 local terms energy: -277.161445 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -75.415 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -998.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.283632 (E_RNA) where: Base-Base interactions energy: -590.544 where: short stacking energy: -274.249 Base-Backbone interact. energy: -0.834 local terms energy: -284.905292 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -79.375 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -962.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.625383 (E_RNA) where: Base-Base interactions energy: -574.232 where: short stacking energy: -219.065 Base-Backbone interact. energy: 0.053 local terms energy: -251.446164 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -62.098 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -884.097591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.097591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.297591 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -228.981 Base-Backbone interact. energy: -2.059 local terms energy: -216.431070 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.250000 Total energy: -840.714719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.714719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514719 (E_RNA) where: Base-Base interactions energy: -479.939 where: short stacking energy: -178.408 Base-Backbone interact. energy: -1.820 local terms energy: -225.755246 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -54.442 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -761.435532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.435532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.235532 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -186.153 Base-Backbone interact. energy: -1.825 local terms energy: -201.770566 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -42.610 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -730.861243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.861243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661243 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -160.324 Base-Backbone interact. energy: 1.975 local terms energy: -196.853820 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -29.730 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1083.222235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.222235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.422235 (E_RNA) where: Base-Base interactions energy: -649.183 where: short stacking energy: -274.775 Base-Backbone interact. energy: -1.873 local terms energy: -295.365976 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 0.950000 Total energy: -1068.536304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.736304 (E_RNA) where: Base-Base interactions energy: -629.548 where: short stacking energy: -274.291 Base-Backbone interact. energy: -0.925 local terms energy: -301.262942 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 1.000000 Total energy: -1039.984559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.984559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.784559 (E_RNA) where: Base-Base interactions energy: -619.831 where: short stacking energy: -277.271 Base-Backbone interact. energy: -0.806 local terms energy: -286.148209 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -87.580 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: 326 Temperature: 1.050000 Total energy: -1014.551028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.551028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.751028 (E_RNA) where: Base-Base interactions energy: -608.671 where: short stacking energy: -274.900 Base-Backbone interact. energy: -2.460 local terms energy: -266.619413 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 1.100000 Total energy: -967.249391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.249391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.449391 (E_RNA) where: Base-Base interactions energy: -578.604 where: short stacking energy: -236.249 Base-Backbone interact. energy: 0.157 local terms energy: -252.002372 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 1.150000 Total energy: -956.230898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.230898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.230898 (E_RNA) where: Base-Base interactions energy: -577.273 where: short stacking energy: -252.937 Base-Backbone interact. energy: -1.234 local terms energy: -260.724011 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -74.811 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -890.704257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.704257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.704257 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -232.053 Base-Backbone interact. energy: 1.764 local terms energy: -251.173419 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -64.920 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -875.552149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.552149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.752149 (E_RNA) where: Base-Base interactions energy: -501.939 where: short stacking energy: -209.876 Base-Backbone interact. energy: -1.244 local terms energy: -244.568772 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -50.402 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -791.937923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.937923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.337923 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -189.667 Base-Backbone interact. energy: 0.631 local terms energy: -216.657985 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -41.072 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -729.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340323 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.044 local terms energy: -216.845017 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -39.899 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1087.774175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.774175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.774175 (E_RNA) where: Base-Base interactions energy: -671.961 where: short stacking energy: -280.506 Base-Backbone interact. energy: -0.661 local terms energy: -280.152507 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -82.055 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1068.591135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.591135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.591135 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -267.599 Base-Backbone interact. energy: -1.044 local terms energy: -297.523038 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -81.682 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: 327 Temperature: 1.000000 Total energy: -1039.010927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.010927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.810927 (E_RNA) where: Base-Base interactions energy: -597.772 where: short stacking energy: -274.368 Base-Backbone interact. energy: -2.391 local terms energy: -305.647276 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -82.353 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: 327 Temperature: 1.050000 Total energy: -995.731821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.731821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.131821 (E_RNA) where: Base-Base interactions energy: -595.830 where: short stacking energy: -259.197 Base-Backbone interact. energy: -1.357 local terms energy: -268.944994 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -79.685 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -980.556018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.556018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.756018 (E_RNA) where: Base-Base interactions energy: -578.015 where: short stacking energy: -242.450 Base-Backbone interact. energy: -1.893 local terms energy: -263.848460 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: -136.800 (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: 327 Temperature: 1.150000 Total energy: -955.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.106585 (E_RNA) where: Base-Base interactions energy: -565.855 where: short stacking energy: -247.997 Base-Backbone interact. energy: -2.307 local terms energy: -264.945061 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -74.705 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -872.618341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.618341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.618341 (E_RNA) where: Base-Base interactions energy: -510.203 where: short stacking energy: -226.229 Base-Backbone interact. energy: 1.660 local terms energy: -229.074857 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -61.984 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -866.427045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.427045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.027045 (E_RNA) where: Base-Base interactions energy: -508.620 where: short stacking energy: -195.455 Base-Backbone interact. energy: -0.721 local terms energy: -225.685728 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -54.302 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -751.034713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.034713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634713 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -195.660 Base-Backbone interact. energy: 0.147 local terms energy: -212.188351 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -45.674 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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -718.280934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.280934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680934 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.808 local terms energy: -211.897636 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -53.269 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1088.731851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.731851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.931851 (E_RNA) where: Base-Base interactions energy: -662.843 where: short stacking energy: -269.064 Base-Backbone interact. energy: -2.284 local terms energy: -286.805103 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -79.255 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1066.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.871095 (E_RNA) where: Base-Base interactions energy: -634.793 where: short stacking energy: -274.812 Base-Backbone interact. energy: -2.478 local terms energy: -292.599340 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.000000 Total energy: -1016.307203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.507203 (E_RNA) where: Base-Base interactions energy: -602.768 where: short stacking energy: -265.376 Base-Backbone interact. energy: -0.607 local terms energy: -276.132430 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.050000 Total energy: -1009.298716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.298716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.498716 (E_RNA) where: Base-Base interactions energy: -594.722 where: short stacking energy: -260.738 Base-Backbone interact. energy: 0.000 local terms energy: -277.777609 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -79.066 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -968.706331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.706331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.906331 (E_RNA) where: Base-Base interactions energy: -582.666 where: short stacking energy: -257.906 Base-Backbone interact. energy: -1.520 local terms energy: -265.720635 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -74.062 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -964.059089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.059089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.059089 (E_RNA) where: Base-Base interactions energy: -575.709 where: short stacking energy: -246.541 Base-Backbone interact. energy: -1.806 local terms energy: -251.543646 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -72.983 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -886.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.489064 (E_RNA) where: Base-Base interactions energy: -519.589 where: short stacking energy: -221.224 Base-Backbone interact. energy: -1.421 local terms energy: -232.478544 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -56.931 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -888.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.931121 (E_RNA) where: Base-Base interactions energy: -504.237 where: short stacking energy: -226.393 Base-Backbone interact. energy: 1.683 local terms energy: -249.377227 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.300000 Total energy: -737.168653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.168653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.168653 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -195.789 Base-Backbone interact. energy: 1.428 local terms energy: -209.047597 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.962 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -699.960173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.960173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160173 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -179.400 Base-Backbone interact. energy: -0.365 local terms energy: -184.473483 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -25.799 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1081.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.567517 (E_RNA) where: Base-Base interactions energy: -654.101 where: short stacking energy: -271.712 Base-Backbone interact. energy: -1.325 local terms energy: -289.141531 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: -136.800 (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: 329 Temperature: 0.950000 Total energy: -1062.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.819132 (E_RNA) where: Base-Base interactions energy: -634.626 where: short stacking energy: -291.415 Base-Backbone interact. energy: -0.511 local terms energy: -293.682010 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -82.076 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: 329 Temperature: 1.000000 Total energy: -1018.375635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.375635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.575635 (E_RNA) where: Base-Base interactions energy: -592.088 where: short stacking energy: -270.850 Base-Backbone interact. energy: -2.420 local terms energy: -287.067939 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -75.878 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1007.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.380190 (E_RNA) where: Base-Base interactions energy: -580.978 where: short stacking energy: -265.595 Base-Backbone interact. energy: 0.484 local terms energy: -289.886011 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: -136.800 (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: 329 Temperature: 1.100000 Total energy: -980.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.106068 (E_RNA) where: Base-Base interactions energy: -588.680 where: short stacking energy: -251.203 Base-Backbone interact. energy: -0.594 local terms energy: -272.831514 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -80.836 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -964.985173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.585173 (E_RNA) where: Base-Base interactions energy: -578.656 where: short stacking energy: -242.324 Base-Backbone interact. energy: -0.757 local terms energy: -254.172542 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -68.214 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -869.032540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.032540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.632540 (E_RNA) where: Base-Base interactions energy: -490.966 where: short stacking energy: -219.997 Base-Backbone interact. energy: -1.737 local terms energy: -244.929270 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -60.811 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -845.525978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.925978 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -214.339 Base-Backbone interact. energy: -1.683 local terms energy: -231.522876 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -64.665 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -740.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.144658 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -196.992 Base-Backbone interact. energy: -1.210 local terms energy: -210.860960 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -51.045 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -685.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496173 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -172.406 Base-Backbone interact. energy: -1.946 local terms energy: -177.887003 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -40.511 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1093.924726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.924726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.124726 (E_RNA) where: Base-Base interactions energy: -667.053 where: short stacking energy: -274.591 Base-Backbone interact. energy: -3.446 local terms energy: -286.626134 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: -136.800 (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: 330 Temperature: 0.950000 Total energy: -1062.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.710092 (E_RNA) where: Base-Base interactions energy: -638.438 where: short stacking energy: -282.033 Base-Backbone interact. energy: -0.524 local terms energy: -288.748115 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -81.988 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1019.636461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.636461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.636461 (E_RNA) where: Base-Base interactions energy: -602.169 where: short stacking energy: -253.284 Base-Backbone interact. energy: -1.835 local terms energy: -280.632422 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -73.298 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: 330 Temperature: 1.050000 Total energy: -993.732717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.732717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.732717 (E_RNA) where: Base-Base interactions energy: -584.640 where: short stacking energy: -254.041 Base-Backbone interact. energy: -0.573 local terms energy: -273.520195 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -72.233 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: 330 Temperature: 1.100000 Total energy: -976.937919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.937919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.137919 (E_RNA) where: Base-Base interactions energy: -566.761 where: short stacking energy: -236.298 Base-Backbone interact. energy: -1.331 local terms energy: -272.045865 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: -136.800 (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: 330 Temperature: 1.150000 Total energy: -968.093433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.093433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.693433 (E_RNA) where: Base-Base interactions energy: -567.790 where: short stacking energy: -247.128 Base-Backbone interact. energy: -0.913 local terms energy: -276.990138 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -81.590 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -858.325250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.325250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.925250 (E_RNA) where: Base-Base interactions energy: -487.978 where: short stacking energy: -214.576 Base-Backbone interact. energy: -0.818 local terms energy: -238.129024 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -62.199 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: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -853.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.639718 (E_RNA) where: Base-Base interactions energy: -489.544 where: short stacking energy: -205.977 Base-Backbone interact. energy: -1.318 local terms energy: -229.777295 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -59.329 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -727.180710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.180710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580710 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -191.484 Base-Backbone interact. energy: -0.264 local terms energy: -205.562242 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.428 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -728.937638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.937638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337638 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -176.406 Base-Backbone interact. energy: -1.288 local terms energy: -222.135826 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -45.027 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1092.207929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.207929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.407929 (E_RNA) where: Base-Base interactions energy: -662.331 where: short stacking energy: -267.013 Base-Backbone interact. energy: -1.041 local terms energy: -292.036063 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -72.162 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1060.742438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.742438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.742438 (E_RNA) where: Base-Base interactions energy: -644.380 where: short stacking energy: -291.368 Base-Backbone interact. energy: -0.850 local terms energy: -280.513121 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -83.869 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: 331 Temperature: 1.000000 Total energy: -1011.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.655061 (E_RNA) where: Base-Base interactions energy: -596.448 where: short stacking energy: -266.281 Base-Backbone interact. energy: 0.286 local terms energy: -278.493106 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: -136.800 (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: 331 Temperature: 1.050000 Total energy: -1021.112610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.112610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.312610 (E_RNA) where: Base-Base interactions energy: -610.071 where: short stacking energy: -265.791 Base-Backbone interact. energy: -1.041 local terms energy: -273.200541 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -78.953 Dist. restrs. and SS energy: -136.800 (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: 331 Temperature: 1.100000 Total energy: -984.115145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.115145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.915145 (E_RNA) where: Base-Base interactions energy: -575.916 where: short stacking energy: -258.472 Base-Backbone interact. energy: -0.299 local terms energy: -274.699949 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -71.855 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: 331 Temperature: 1.150000 Total energy: -893.276790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.276790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.276790 (E_RNA) where: Base-Base interactions energy: -502.443 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.483 local terms energy: -255.351294 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -72.305 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: 331 Temperature: 1.200000 Total energy: -893.526645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.526645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.726645 (E_RNA) where: Base-Base interactions energy: -537.892 where: short stacking energy: -234.968 Base-Backbone interact. energy: -0.270 local terms energy: -245.564682 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -68.369 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -850.258606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.258606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.058606 (E_RNA) where: Base-Base interactions energy: -490.439 where: short stacking energy: -206.959 Base-Backbone interact. energy: -1.144 local terms energy: -225.476285 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -62.045 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -727.188885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.188885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188885 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -181.512 Base-Backbone interact. energy: 0.458 local terms energy: -215.584698 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -48.026 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -734.323066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.323066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923066 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -189.778 Base-Backbone interact. energy: 0.714 local terms energy: -208.118516 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -42.648 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1093.278549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.278549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.478549 (E_RNA) where: Base-Base interactions energy: -663.022 where: short stacking energy: -269.732 Base-Backbone interact. energy: 0.463 local terms energy: -293.920326 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -136.800 (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: 332 Temperature: 0.950000 Total energy: -1049.227266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.227266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.227266 (E_RNA) where: Base-Base interactions energy: -625.488 where: short stacking energy: -263.206 Base-Backbone interact. energy: -0.557 local terms energy: -288.181912 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -79.914 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: 332 Temperature: 1.000000 Total energy: -1022.387232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.387232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.587232 (E_RNA) where: Base-Base interactions energy: -608.262 where: short stacking energy: -270.598 Base-Backbone interact. energy: -0.881 local terms energy: -276.443861 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: -136.800 (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: 332 Temperature: 1.050000 Total energy: -1014.776030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.776030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.976030 (E_RNA) where: Base-Base interactions energy: -583.110 where: short stacking energy: -255.101 Base-Backbone interact. energy: -0.702 local terms energy: -294.164226 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: -136.800 (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: 332 Temperature: 1.100000 Total energy: -982.635048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.635048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.835048 (E_RNA) where: Base-Base interactions energy: -596.042 where: short stacking energy: -259.996 Base-Backbone interact. energy: -0.827 local terms energy: -248.965962 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: -136.800 (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: 332 Temperature: 1.150000 Total energy: -903.686180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.686180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.886180 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -255.604 Base-Backbone interact. energy: -0.460 local terms energy: -245.049693 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -68.662 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -918.910535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.910535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.310535 (E_RNA) where: Base-Base interactions energy: -553.380 where: short stacking energy: -239.891 Base-Backbone interact. energy: -2.499 local terms energy: -242.430907 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -78.589 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -894.733677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.733677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.533677 (E_RNA) where: Base-Base interactions energy: -516.199 where: short stacking energy: -208.623 Base-Backbone interact. energy: -0.542 local terms energy: -244.791943 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -60.911 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -748.116468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.116468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.516468 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -183.122 Base-Backbone interact. energy: -4.625 local terms energy: -208.535591 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -42.522 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -690.041217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.041217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041217 (E_RNA) where: Base-Base interactions energy: -364.921 where: short stacking energy: -160.169 Base-Backbone interact. energy: 1.390 local terms energy: -209.510663 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -33.073 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1091.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.227082 (E_RNA) where: Base-Base interactions energy: -663.684 where: short stacking energy: -285.844 Base-Backbone interact. energy: -1.061 local terms energy: -291.481628 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -79.544 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1052.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.910401 (E_RNA) where: Base-Base interactions energy: -631.689 where: short stacking energy: -271.816 Base-Backbone interact. energy: 0.025 local terms energy: -284.246305 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.000000 Total energy: -1029.673250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.673250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.873250 (E_RNA) where: Base-Base interactions energy: -616.692 where: short stacking energy: -276.054 Base-Backbone interact. energy: -1.084 local terms energy: -275.097262 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.050000 Total energy: -997.425201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.425201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.225201 (E_RNA) where: Base-Base interactions energy: -602.262 where: short stacking energy: -245.677 Base-Backbone interact. energy: -0.933 local terms energy: -261.029973 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -72.733 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: 333 Temperature: 1.100000 Total energy: -967.751112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.751112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.951112 (E_RNA) where: Base-Base interactions energy: -576.927 where: short stacking energy: -240.593 Base-Backbone interact. energy: -1.208 local terms energy: -252.816024 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.150000 Total energy: -941.545583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.545583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.145583 (E_RNA) where: Base-Base interactions energy: -561.825 where: short stacking energy: -249.675 Base-Backbone interact. energy: -0.392 local terms energy: -256.927914 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -77.618 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -934.316641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.316641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.316641 (E_RNA) where: Base-Base interactions energy: -540.719 where: short stacking energy: -236.363 Base-Backbone interact. energy: -0.697 local terms energy: -257.900593 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -79.671 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -912.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.506792 (E_RNA) where: Base-Base interactions energy: -529.215 where: short stacking energy: -223.484 Base-Backbone interact. energy: -0.767 local terms energy: -251.524521 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -73.654 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -765.521888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.521888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.921888 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -200.712 Base-Backbone interact. energy: -1.160 local terms energy: -208.978153 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -53.212 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -724.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342920 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -182.523 Base-Backbone interact. energy: -0.286 local terms energy: -201.454797 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -40.728 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1104.916064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.916064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.116064 (E_RNA) where: Base-Base interactions energy: -670.815 where: short stacking energy: -292.733 Base-Backbone interact. energy: -0.882 local terms energy: -296.419826 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 0.950000 Total energy: -1052.932276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.932276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.132276 (E_RNA) where: Base-Base interactions energy: -620.509 where: short stacking energy: -267.556 Base-Backbone interact. energy: -1.843 local terms energy: -293.780408 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 1.000000 Total energy: -1038.856262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.856262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.656262 (E_RNA) where: Base-Base interactions energy: -616.064 where: short stacking energy: -267.389 Base-Backbone interact. energy: -0.572 local terms energy: -289.020185 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -77.443 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: 334 Temperature: 1.050000 Total energy: -1001.444596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.444596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.444596 (E_RNA) where: Base-Base interactions energy: -593.613 where: short stacking energy: -268.134 Base-Backbone interact. energy: 0.506 local terms energy: -273.338003 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -76.778 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1007.590520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.590520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.790520 (E_RNA) where: Base-Base interactions energy: -588.181 where: short stacking energy: -267.255 Base-Backbone interact. energy: -0.433 local terms energy: -282.176155 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: -136.800 (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: -939.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088972 (E_RNA) where: Base-Base interactions energy: -547.635 where: short stacking energy: -257.305 Base-Backbone interact. energy: 0.104 local terms energy: -274.558067 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -83.072 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -919.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.145421 (E_RNA) where: Base-Base interactions energy: -540.478 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.473 local terms energy: -247.194845 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -63.960 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -860.551469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.551469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351469 (E_RNA) where: Base-Base interactions energy: -501.658 where: short stacking energy: -229.153 Base-Backbone interact. energy: -0.176 local terms energy: -225.517468 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -62.702 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -738.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.199836 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -191.641 Base-Backbone interact. energy: -0.384 local terms energy: -213.411603 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -47.018 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -721.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971783 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -182.638 Base-Backbone interact. energy: 0.566 local terms energy: -207.301654 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -46.123 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1114.116621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.116621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.916621 (E_RNA) where: Base-Base interactions energy: -692.680 where: short stacking energy: -299.604 Base-Backbone interact. energy: -2.230 local terms energy: -286.007289 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -83.689 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: 335 Temperature: 0.950000 Total energy: -1041.654173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.654173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.854173 (E_RNA) where: Base-Base interactions energy: -633.244 where: short stacking energy: -285.765 Base-Backbone interact. energy: -0.423 local terms energy: -271.187631 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.000000 Total energy: -1036.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.560787 (E_RNA) where: Base-Base interactions energy: -610.421 where: short stacking energy: -280.130 Base-Backbone interact. energy: 1.995 local terms energy: -291.135157 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.050000 Total energy: -1018.842839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.842839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.842839 (E_RNA) where: Base-Base interactions energy: -605.231 where: short stacking energy: -271.082 Base-Backbone interact. energy: -0.603 local terms energy: -278.008284 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -75.698 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: 335 Temperature: 1.100000 Total energy: -996.489944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.489944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.489944 (E_RNA) where: Base-Base interactions energy: -596.771 where: short stacking energy: -258.306 Base-Backbone interact. energy: -1.314 local terms energy: -263.404744 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -77.843 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: 335 Temperature: 1.150000 Total energy: -944.293731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.293731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.293731 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -240.248 Base-Backbone interact. energy: -1.350 local terms energy: -279.857199 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -78.058 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -911.215028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.215028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.415028 (E_RNA) where: Base-Base interactions energy: -524.874 where: short stacking energy: -222.732 Base-Backbone interact. energy: -0.950 local terms energy: -248.591200 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.250000 Total energy: -732.784012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.784012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.584012 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -184.493 Base-Backbone interact. energy: -0.114 local terms energy: -201.779065 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.913 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -797.289073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.289073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.889073 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.928 local terms energy: -239.565785 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -58.014 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -739.762819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.762819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.162819 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.628 local terms energy: -222.959518 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -37.353 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1103.068801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.068801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.268801 (E_RNA) where: Base-Base interactions energy: -671.725 where: short stacking energy: -290.522 Base-Backbone interact. energy: 0.360 local terms energy: -294.903844 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: -136.800 (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: 336 Temperature: 0.950000 Total energy: -1063.805998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.805998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.005998 (E_RNA) where: Base-Base interactions energy: -629.375 where: short stacking energy: -271.328 Base-Backbone interact. energy: -0.559 local terms energy: -297.071627 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: -136.800 (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: 336 Temperature: 1.000000 Total energy: -1032.384709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.384709 (E_RNA) where: Base-Base interactions energy: -625.747 where: short stacking energy: -272.763 Base-Backbone interact. energy: -1.196 local terms energy: -270.442533 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -77.524 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1018.324406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.324406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.324406 (E_RNA) where: Base-Base interactions energy: -615.019 where: short stacking energy: -277.447 Base-Backbone interact. energy: 0.540 local terms energy: -268.845156 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -68.851 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: 336 Temperature: 1.100000 Total energy: -1014.241722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.241722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.441722 (E_RNA) where: Base-Base interactions energy: -604.506 where: short stacking energy: -275.850 Base-Backbone interact. energy: -0.077 local terms energy: -272.859263 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: -136.800 (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: 336 Temperature: 1.150000 Total energy: -965.133335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.533335 (E_RNA) where: Base-Base interactions energy: -574.527 where: short stacking energy: -260.704 Base-Backbone interact. energy: 0.288 local terms energy: -270.294293 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -73.181 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -889.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.992839 (E_RNA) where: Base-Base interactions energy: -528.391 where: short stacking energy: -214.151 Base-Backbone interact. energy: 1.844 local terms energy: -229.445458 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -66.028 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -777.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.898790 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -206.618 Base-Backbone interact. energy: 0.486 local terms energy: -223.480686 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -47.843 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -777.587844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.587844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.987844 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -190.701 Base-Backbone interact. energy: -2.045 local terms energy: -220.495193 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -742.681779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.681779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.081779 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -190.086 Base-Backbone interact. energy: 2.109 local terms energy: -210.705960 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.086 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1108.042076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.042076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.042076 (E_RNA) where: Base-Base interactions energy: -678.444 where: short stacking energy: -287.849 Base-Backbone interact. energy: -3.065 local terms energy: -291.533176 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -81.064 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: 337 Temperature: 0.950000 Total energy: -1048.118721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.118721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.318721 (E_RNA) where: Base-Base interactions energy: -623.357 where: short stacking energy: -279.458 Base-Backbone interact. energy: -0.163 local terms energy: -287.798654 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: -136.800 (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: 337 Temperature: 1.000000 Total energy: -1028.219474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.219474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.419474 (E_RNA) where: Base-Base interactions energy: -602.720 where: short stacking energy: -275.960 Base-Backbone interact. energy: -0.699 local terms energy: -288.000880 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -81.999 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1029.799330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.799330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.599330 (E_RNA) where: Base-Base interactions energy: -606.784 where: short stacking energy: -272.241 Base-Backbone interact. energy: -0.725 local terms energy: -289.090208 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -81.653 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -999.865205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.865205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.065205 (E_RNA) where: Base-Base interactions energy: -606.076 where: short stacking energy: -274.694 Base-Backbone interact. energy: -0.137 local terms energy: -256.851766 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -74.879 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -919.128411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.128411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.128411 (E_RNA) where: Base-Base interactions energy: -534.327 where: short stacking energy: -218.287 Base-Backbone interact. energy: -1.447 local terms energy: -248.354215 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -60.208 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: 337 Temperature: 1.200000 Total energy: -946.309965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.309965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.709965 (E_RNA) where: Base-Base interactions energy: -572.618 where: short stacking energy: -253.087 Base-Backbone interact. energy: -1.191 local terms energy: -251.900792 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -76.443 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -784.450399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.450399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.450400 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -193.668 Base-Backbone interact. energy: 0.761 local terms energy: -223.446053 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -43.903 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -747.759621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.759621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.559621 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -186.497 Base-Backbone interact. energy: -1.179 local terms energy: -201.625259 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -46.926 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -711.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107437 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.742 local terms energy: -196.252297 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.718 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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1089.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.911395 (E_RNA) where: Base-Base interactions energy: -663.990 where: short stacking energy: -271.994 Base-Backbone interact. energy: -2.449 local terms energy: -286.472039 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 0.950000 Total energy: -1051.691930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.691930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.891930 (E_RNA) where: Base-Base interactions energy: -614.930 where: short stacking energy: -269.877 Base-Backbone interact. energy: -0.396 local terms energy: -299.566380 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.000000 Total energy: -1042.211501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.211501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.211501 (E_RNA) where: Base-Base interactions energy: -616.538 where: short stacking energy: -267.071 Base-Backbone interact. energy: -1.588 local terms energy: -289.085045 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -79.731 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: 338 Temperature: 1.050000 Total energy: -987.412631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.612631 (E_RNA) where: Base-Base interactions energy: -583.411 where: short stacking energy: -253.680 Base-Backbone interact. energy: -1.336 local terms energy: -265.865604 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -74.105 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -997.494624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.694624 (E_RNA) where: Base-Base interactions energy: -591.931 where: short stacking energy: -262.186 Base-Backbone interact. energy: -1.115 local terms energy: -267.648119 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -76.033 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -938.451418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.451418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.651418 (E_RNA) where: Base-Base interactions energy: -553.919 where: short stacking energy: -230.779 Base-Backbone interact. energy: 1.224 local terms energy: -248.956765 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.200000 Total energy: -939.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.193897 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.158 local terms energy: -257.177898 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -77.738 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -773.393167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.393167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.193167 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -190.964 Base-Backbone interact. energy: -0.667 local terms energy: -217.608127 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -54.048 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -759.803442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.803442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.203442 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -209.594 Base-Backbone interact. energy: 0.531 local terms energy: -216.388720 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -51.835 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -726.323014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.323014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923014 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -172.219 Base-Backbone interact. energy: -1.430 local terms energy: -185.551837 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -30.755 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1091.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.181725 (E_RNA) where: Base-Base interactions energy: -673.495 where: short stacking energy: -287.557 Base-Backbone interact. energy: 1.774 local terms energy: -283.460032 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -78.004 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1054.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.416451 (E_RNA) where: Base-Base interactions energy: -619.344 where: short stacking energy: -277.339 Base-Backbone interact. energy: -0.580 local terms energy: -297.492418 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: -136.800 (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: 339 Temperature: 1.000000 Total energy: -1038.062627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.062627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.262627 (E_RNA) where: Base-Base interactions energy: -619.104 where: short stacking energy: -281.327 Base-Backbone interact. energy: -0.586 local terms energy: -281.572185 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: -136.800 (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: 339 Temperature: 1.050000 Total energy: -1027.080530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.080530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.280530 (E_RNA) where: Base-Base interactions energy: -607.223 where: short stacking energy: -258.260 Base-Backbone interact. energy: -0.894 local terms energy: -282.163531 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -75.907 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -978.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.932392 (E_RNA) where: Base-Base interactions energy: -600.104 where: short stacking energy: -256.493 Base-Backbone interact. energy: 1.101 local terms energy: -244.929743 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -69.911 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: 339 Temperature: 1.150000 Total energy: -947.888465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.888465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.888465 (E_RNA) where: Base-Base interactions energy: -577.978 where: short stacking energy: -267.658 Base-Backbone interact. energy: -0.859 local terms energy: -252.051655 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -80.137 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -906.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.385893 (E_RNA) where: Base-Base interactions energy: -532.358 where: short stacking energy: -214.846 Base-Backbone interact. energy: -1.041 local terms energy: -239.987224 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -56.043 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: 339 Temperature: 1.250000 Total energy: -818.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.888516 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.568 local terms energy: -237.798379 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -47.253 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -748.075794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.075794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675794 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -166.821 Base-Backbone interact. energy: -1.557 local terms energy: -219.336091 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -41.318 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -746.827379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.827379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827379 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -180.111 Base-Backbone interact. energy: -0.303 local terms energy: -204.556190 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -41.036 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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1107.821318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.821318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.821318 (E_RNA) where: Base-Base interactions energy: -672.644 where: short stacking energy: -279.511 Base-Backbone interact. energy: -2.397 local terms energy: -297.779863 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -81.794 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: 340 Temperature: 0.950000 Total energy: -1070.576432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.576432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.576432 (E_RNA) where: Base-Base interactions energy: -641.594 where: short stacking energy: -284.870 Base-Backbone interact. energy: -0.119 local terms energy: -293.864200 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -77.421 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: 340 Temperature: 1.000000 Total energy: -1037.694355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.694355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.294355 (E_RNA) where: Base-Base interactions energy: -611.894 where: short stacking energy: -273.684 Base-Backbone interact. energy: -0.471 local terms energy: -293.929516 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -82.332 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -995.156623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.156623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.956623 (E_RNA) where: Base-Base interactions energy: -586.389 where: short stacking energy: -255.849 Base-Backbone interact. energy: -0.854 local terms energy: -274.714002 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -79.622 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: 340 Temperature: 1.100000 Total energy: -984.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.224730 (E_RNA) where: Base-Base interactions energy: -574.231 where: short stacking energy: -261.715 Base-Backbone interact. energy: -0.151 local terms energy: -287.842864 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -80.703 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -929.171854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.971854 (E_RNA) where: Base-Base interactions energy: -548.863 where: short stacking energy: -228.921 Base-Backbone interact. energy: -1.365 local terms energy: -245.743609 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -64.884 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -880.511969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.711969 (E_RNA) where: Base-Base interactions energy: -494.196 where: short stacking energy: -194.744 Base-Backbone interact. energy: 1.286 local terms energy: -250.801359 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -136.800 (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: 340 Temperature: 1.250000 Total energy: -831.587825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.587825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.587825 (E_RNA) where: Base-Base interactions energy: -464.167 where: short stacking energy: -211.190 Base-Backbone interact. energy: -1.316 local terms energy: -231.105000 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -59.496 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -771.429094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.429094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.429094 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -189.092 Base-Backbone interact. energy: 0.859 local terms energy: -208.380474 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -54.609 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -735.562205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.562205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962205 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -172.651 Base-Backbone interact. energy: -1.092 local terms energy: -196.485710 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -43.032 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1120.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.771199 (E_RNA) where: Base-Base interactions energy: -682.680 where: short stacking energy: -287.357 Base-Backbone interact. energy: -2.122 local terms energy: -300.969422 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -73.244 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: 341 Temperature: 0.950000 Total energy: -1053.809568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.809568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.009568 (E_RNA) where: Base-Base interactions energy: -620.108 where: short stacking energy: -280.531 Base-Backbone interact. energy: -0.881 local terms energy: -296.020611 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.000000 Total energy: -1037.539490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.539490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.539490 (E_RNA) where: Base-Base interactions energy: -609.982 where: short stacking energy: -264.929 Base-Backbone interact. energy: -1.045 local terms energy: -291.513021 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -79.228 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: 341 Temperature: 1.050000 Total energy: -982.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.098762 (E_RNA) where: Base-Base interactions energy: -580.328 where: short stacking energy: -259.013 Base-Backbone interact. energy: -1.312 local terms energy: -278.458780 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -70.691 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -981.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.834666 (E_RNA) where: Base-Base interactions energy: -566.622 where: short stacking energy: -231.895 Base-Backbone interact. energy: -1.988 local terms energy: -276.224864 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.150000 Total energy: -930.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.989749 (E_RNA) where: Base-Base interactions energy: -541.321 where: short stacking energy: -248.698 Base-Backbone interact. energy: -0.208 local terms energy: -255.460605 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -67.906 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -898.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.320506 (E_RNA) where: Base-Base interactions energy: -531.963 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.220 local terms energy: -240.137376 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -70.850 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -835.034275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.034275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.234275 (E_RNA) where: Base-Base interactions energy: -483.975 where: short stacking energy: -207.920 Base-Backbone interact. energy: 0.931 local terms energy: -215.190266 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.300000 Total energy: -783.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.028940 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.306 local terms energy: -222.038289 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -46.090 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -766.056074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.056074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.856074 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -182.760 Base-Backbone interact. energy: -1.569 local terms energy: -217.288994 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -48.120 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1080.633973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.633973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.633973 (E_RNA) where: Base-Base interactions energy: -637.912 where: short stacking energy: -293.432 Base-Backbone interact. energy: -1.164 local terms energy: -306.558906 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -89.016 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: 342 Temperature: 0.950000 Total energy: -1091.763101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.763101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.963101 (E_RNA) where: Base-Base interactions energy: -654.974 where: short stacking energy: -284.018 Base-Backbone interact. energy: -2.760 local terms energy: -297.229094 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: -136.800 (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: 342 Temperature: 1.000000 Total energy: -1026.232337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.232337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.432337 (E_RNA) where: Base-Base interactions energy: -604.665 where: short stacking energy: -272.848 Base-Backbone interact. energy: -0.786 local terms energy: -283.981398 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: -136.800 (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: 342 Temperature: 1.050000 Total energy: -985.404774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.404774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.604774 (E_RNA) where: Base-Base interactions energy: -595.379 where: short stacking energy: -256.182 Base-Backbone interact. energy: -2.478 local terms energy: -268.747584 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -81.639 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -977.334145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.334145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.534145 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -269.252 Base-Backbone interact. energy: 1.140 local terms energy: -259.877046 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: -136.800 (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: 342 Temperature: 1.150000 Total energy: -941.678191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.678191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.478191 (E_RNA) where: Base-Base interactions energy: -559.397 where: short stacking energy: -235.020 Base-Backbone interact. energy: -0.019 local terms energy: -249.062223 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -63.841 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: 342 Temperature: 1.200000 Total energy: -875.427912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.427912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.227912 (E_RNA) where: Base-Base interactions energy: -485.168 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.247 local terms energy: -255.812708 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -60.232 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -901.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.500974 (E_RNA) where: Base-Base interactions energy: -528.133 where: short stacking energy: -202.906 Base-Backbone interact. energy: -0.914 local terms energy: -235.454496 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: -136.800 (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: 342 Temperature: 1.300000 Total energy: -768.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.314129 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -190.994 Base-Backbone interact. energy: -1.536 local terms energy: -209.506883 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -49.672 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -746.789732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.789732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.189732 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.657 local terms energy: -227.520285 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -43.144 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: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1085.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.711781 (E_RNA) where: Base-Base interactions energy: -642.672 where: short stacking energy: -296.994 Base-Backbone interact. energy: -1.948 local terms energy: -304.091807 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -86.821 Dist. restrs. and SS energy: -136.800 (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: 343 Temperature: 0.950000 Total energy: -1086.228928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.228928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.428928 (E_RNA) where: Base-Base interactions energy: -666.633 where: short stacking energy: -267.323 Base-Backbone interact. energy: -2.894 local terms energy: -279.901858 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -79.058 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1054.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.418696 (E_RNA) where: Base-Base interactions energy: -645.989 where: short stacking energy: -287.972 Base-Backbone interact. energy: 0.448 local terms energy: -273.877645 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -76.779 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1016.660348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.660348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.460348 (E_RNA) where: Base-Base interactions energy: -605.349 where: short stacking energy: -245.865 Base-Backbone interact. energy: -1.466 local terms energy: -276.645629 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -77.284 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: 343 Temperature: 1.100000 Total energy: -957.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.848561 (E_RNA) where: Base-Base interactions energy: -578.029 where: short stacking energy: -255.001 Base-Backbone interact. energy: 0.455 local terms energy: -250.274620 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -68.961 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -892.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.534964 (E_RNA) where: Base-Base interactions energy: -511.831 where: short stacking energy: -224.872 Base-Backbone interact. energy: -1.968 local terms energy: -243.736126 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -65.855 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -937.380566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.380566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.380566 (E_RNA) where: Base-Base interactions energy: -558.068 where: short stacking energy: -226.618 Base-Backbone interact. energy: -3.854 local terms energy: -240.457873 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -72.699 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -858.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314038 (E_RNA) where: Base-Base interactions energy: -505.755 where: short stacking energy: -201.552 Base-Backbone interact. energy: -0.132 local terms energy: -219.427905 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -42.962 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -775.363100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.363100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.163100 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -197.971 Base-Backbone interact. energy: -0.791 local terms energy: -223.194929 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -50.030 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -711.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815243 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.783 local terms energy: -186.039505 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -34.919 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1089.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.833964 (E_RNA) where: Base-Base interactions energy: -666.233 where: short stacking energy: -292.305 Base-Backbone interact. energy: -3.110 local terms energy: -283.490897 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -80.823 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1068.498349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.498349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.698349 (E_RNA) where: Base-Base interactions energy: -632.239 where: short stacking energy: -287.314 Base-Backbone interact. energy: -1.322 local terms energy: -298.137956 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -136.800 (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: 344 Temperature: 1.000000 Total energy: -1033.207676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.407676 (E_RNA) where: Base-Base interactions energy: -612.675 where: short stacking energy: -265.992 Base-Backbone interact. energy: -1.204 local terms energy: -282.528884 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -76.746 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1010.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.366448 (E_RNA) where: Base-Base interactions energy: -591.035 where: short stacking energy: -266.104 Base-Backbone interact. energy: -0.145 local terms energy: -282.186699 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: -136.800 (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: 344 Temperature: 1.100000 Total energy: -987.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.372803 (E_RNA) where: Base-Base interactions energy: -581.681 where: short stacking energy: -259.032 Base-Backbone interact. energy: -0.165 local terms energy: -281.526646 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -78.695 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -878.657639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.657639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.457639 (E_RNA) where: Base-Base interactions energy: -505.496 where: short stacking energy: -226.082 Base-Backbone interact. energy: -1.726 local terms energy: -238.235688 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -67.525 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: 344 Temperature: 1.200000 Total energy: -908.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.562586 (E_RNA) where: Base-Base interactions energy: -529.478 where: short stacking energy: -228.303 Base-Backbone interact. energy: -1.560 local terms energy: -246.524726 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -62.955 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -831.720678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.720678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120678 (E_RNA) where: Base-Base interactions energy: -488.343 where: short stacking energy: -194.115 Base-Backbone interact. energy: 1.105 local terms energy: -223.882343 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -52.845 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -756.038418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.038418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.638418 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.179 local terms energy: -206.571619 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -46.619 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -726.451657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.451657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851657 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -171.020 Base-Backbone interact. energy: 0.771 local terms energy: -204.953418 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.619 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1102.938514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.938514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.938514 (E_RNA) where: Base-Base interactions energy: -676.607 where: short stacking energy: -291.020 Base-Backbone interact. energy: 0.462 local terms energy: -291.793159 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -85.597 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: 345 Temperature: 0.950000 Total energy: -1051.121186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.121186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.321186 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -274.852 Base-Backbone interact. energy: -0.243 local terms energy: -302.532485 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -136.800 (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: 345 Temperature: 1.000000 Total energy: -1027.494481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.494481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.094481 (E_RNA) where: Base-Base interactions energy: -600.454 where: short stacking energy: -271.335 Base-Backbone interact. energy: 1.343 local terms energy: -296.983950 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -81.206 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1014.670888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.670888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.670888 (E_RNA) where: Base-Base interactions energy: -593.014 where: short stacking energy: -273.672 Base-Backbone interact. energy: -0.821 local terms energy: -285.835660 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -83.297 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -961.152449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.152449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.552449 (E_RNA) where: Base-Base interactions energy: -580.088 where: short stacking energy: -242.972 Base-Backbone interact. energy: -0.945 local terms energy: -259.519918 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -69.514 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -949.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.330885 (E_RNA) where: Base-Base interactions energy: -559.358 where: short stacking energy: -256.024 Base-Backbone interact. energy: -0.060 local terms energy: -254.913013 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -68.987 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: 345 Temperature: 1.200000 Total energy: -873.129955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.129955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.129955 (E_RNA) where: Base-Base interactions energy: -508.082 where: short stacking energy: -230.665 Base-Backbone interact. energy: -1.011 local terms energy: -238.036736 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -59.701 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -866.698733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.698733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.898733 (E_RNA) where: Base-Base interactions energy: -512.206 where: short stacking energy: -208.787 Base-Backbone interact. energy: -1.778 local terms energy: -224.914822 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -60.929 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -757.077949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.077949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.277949 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.524 local terms energy: -210.367778 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -39.162 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -723.709117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.709117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909117 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -175.716 Base-Backbone interact. energy: -1.573 local terms energy: -203.976230 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -38.049 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1067.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.379031 (E_RNA) where: Base-Base interactions energy: -639.511 where: short stacking energy: -293.933 Base-Backbone interact. energy: -1.781 local terms energy: -289.087307 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -82.855 Dist. restrs. and SS energy: -136.800 (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: 346 Temperature: 0.950000 Total energy: -1061.890253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.890253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.090253 (E_RNA) where: Base-Base interactions energy: -654.327 where: short stacking energy: -281.750 Base-Backbone interact. energy: 3.179 local terms energy: -273.941597 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -79.503 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1031.244529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.244529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.444529 (E_RNA) where: Base-Base interactions energy: -603.456 where: short stacking energy: -260.471 Base-Backbone interact. energy: -2.534 local terms energy: -288.454751 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -136.800 (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: 346 Temperature: 1.050000 Total energy: -1011.974177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.974177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.974177 (E_RNA) where: Base-Base interactions energy: -604.694 where: short stacking energy: -261.842 Base-Backbone interact. energy: -0.331 local terms energy: -271.949507 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -84.053 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: 346 Temperature: 1.100000 Total energy: -975.368579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.368579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.368579 (E_RNA) where: Base-Base interactions energy: -595.242 where: short stacking energy: -257.384 Base-Backbone interact. energy: -0.271 local terms energy: -262.855756 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -74.092 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -958.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.655439 (E_RNA) where: Base-Base interactions energy: -569.842 where: short stacking energy: -236.707 Base-Backbone interact. energy: 0.220 local terms energy: -254.033254 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -62.416 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -930.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.824896 (E_RNA) where: Base-Base interactions energy: -544.029 where: short stacking energy: -234.687 Base-Backbone interact. energy: 1.850 local terms energy: -256.646292 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -57.865 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -856.638634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.638634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.638634 (E_RNA) where: Base-Base interactions energy: -498.076 where: short stacking energy: -218.985 Base-Backbone interact. energy: -0.665 local terms energy: -222.896991 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -68.875 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -767.327164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.327164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.327164 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -193.290 Base-Backbone interact. energy: -1.071 local terms energy: -211.280394 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.805 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -733.483972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.483972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883972 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -169.247 Base-Backbone interact. energy: -2.387 local terms energy: -211.841790 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -32.716 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1092.266843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.266843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.466843 (E_RNA) where: Base-Base interactions energy: -661.980 where: short stacking energy: -299.972 Base-Backbone interact. energy: -0.160 local terms energy: -293.326239 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: -136.800 (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: 347 Temperature: 0.950000 Total energy: -1088.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.907765 (E_RNA) where: Base-Base interactions energy: -652.728 where: short stacking energy: -305.116 Base-Backbone interact. energy: -0.400 local terms energy: -300.779435 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -85.134 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: 347 Temperature: 1.000000 Total energy: -1047.622871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.622871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.622871 (E_RNA) where: Base-Base interactions energy: -630.268 where: short stacking energy: -266.092 Base-Backbone interact. energy: -1.697 local terms energy: -280.658025 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -70.383 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1010.875761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.875761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.875761 (E_RNA) where: Base-Base interactions energy: -597.673 where: short stacking energy: -259.341 Base-Backbone interact. energy: -1.224 local terms energy: -276.978967 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -82.574 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: 347 Temperature: 1.100000 Total energy: -975.441642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.441642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.641642 (E_RNA) where: Base-Base interactions energy: -588.809 where: short stacking energy: -262.250 Base-Backbone interact. energy: -2.218 local terms energy: -265.613894 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -78.410 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -951.800877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.800877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.000877 (E_RNA) where: Base-Base interactions energy: -546.355 where: short stacking energy: -237.797 Base-Backbone interact. energy: 0.925 local terms energy: -269.571143 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -136.800 (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: 347 Temperature: 1.200000 Total energy: -942.902159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.502159 (E_RNA) where: Base-Base interactions energy: -562.718 where: short stacking energy: -230.989 Base-Backbone interact. energy: -1.913 local terms energy: -246.871772 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -71.183 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -794.484193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.484193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.084193 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -198.227 Base-Backbone interact. energy: -1.415 local terms energy: -216.307520 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -51.538 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -786.820114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.820114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.420114 (E_RNA) where: Base-Base interactions energy: -458.673 where: short stacking energy: -204.184 Base-Backbone interact. energy: -0.996 local terms energy: -204.751749 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -58.621 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -720.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183786 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -174.725 Base-Backbone interact. energy: -2.054 local terms energy: -196.757863 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -35.795 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1077.849436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.849436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.849436 (E_RNA) where: Base-Base interactions energy: -627.452 where: short stacking energy: -291.104 Base-Backbone interact. energy: -0.491 local terms energy: -314.906661 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -86.671 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: 348 Temperature: 0.950000 Total energy: -1047.983827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.983827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.783827 (E_RNA) where: Base-Base interactions energy: -632.577 where: short stacking energy: -270.583 Base-Backbone interact. energy: -0.367 local terms energy: -281.840053 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -75.015 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: 348 Temperature: 1.000000 Total energy: -1048.506963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.506963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.506963 (E_RNA) where: Base-Base interactions energy: -648.666 where: short stacking energy: -269.633 Base-Backbone interact. energy: 0.373 local terms energy: -265.214585 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -78.949 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1044.543144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.543144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.543144 (E_RNA) where: Base-Base interactions energy: -621.810 where: short stacking energy: -281.391 Base-Backbone interact. energy: -0.386 local terms energy: -287.346578 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -89.980 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: 348 Temperature: 1.100000 Total energy: -968.978954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.978954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.578954 (E_RNA) where: Base-Base interactions energy: -582.957 where: short stacking energy: -262.201 Base-Backbone interact. energy: -0.596 local terms energy: -263.025679 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -72.971 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -953.170465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.170465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.170465 (E_RNA) where: Base-Base interactions energy: -565.393 where: short stacking energy: -242.326 Base-Backbone interact. energy: -1.212 local terms energy: -251.565249 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -73.183 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -938.279154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479154 (E_RNA) where: Base-Base interactions energy: -549.840 where: short stacking energy: -229.921 Base-Backbone interact. energy: -1.774 local terms energy: -249.864901 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -136.800 (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: 348 Temperature: 1.250000 Total energy: -820.755066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.755066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.355066 (E_RNA) where: Base-Base interactions energy: -468.872 where: short stacking energy: -206.945 Base-Backbone interact. energy: -0.666 local terms energy: -219.817878 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.749 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -773.375095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.375095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.975095 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -189.279 Base-Backbone interact. energy: -0.310 local terms energy: -224.562069 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -57.199 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -728.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744993 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -166.506 Base-Backbone interact. energy: -1.944 local terms energy: -210.820176 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -36.681 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: 349 Temperature: 0.900000 Total energy: -1067.434194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.434194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.634194 (E_RNA) where: Base-Base interactions energy: -632.454 where: short stacking energy: -282.354 Base-Backbone interact. energy: -0.278 local terms energy: -297.902397 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -84.516 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1098.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.105773 (E_RNA) where: Base-Base interactions energy: -655.391 where: short stacking energy: -287.672 Base-Backbone interact. energy: -1.031 local terms energy: -306.683256 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -82.407 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: 349 Temperature: 1.000000 Total energy: -1045.194227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.194227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.394227 (E_RNA) where: Base-Base interactions energy: -623.911 where: short stacking energy: -274.178 Base-Backbone interact. energy: -1.142 local terms energy: -283.341225 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.050000 Total energy: -1000.372414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.372414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.372414 (E_RNA) where: Base-Base interactions energy: -595.211 where: short stacking energy: -259.105 Base-Backbone interact. energy: -0.011 local terms energy: -270.151303 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -70.546 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: 349 Temperature: 1.100000 Total energy: -961.275129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.475129 (E_RNA) where: Base-Base interactions energy: -571.651 where: short stacking energy: -259.467 Base-Backbone interact. energy: -0.282 local terms energy: -270.541444 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -74.765 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -965.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.312135 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -242.360 Base-Backbone interact. energy: -1.544 local terms energy: -260.163888 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -76.136 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -923.404436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.404436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.004436 (E_RNA) where: Base-Base interactions energy: -537.925 where: short stacking energy: -218.764 Base-Backbone interact. energy: -2.024 local terms energy: -252.056095 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -68.369 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -813.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609553 (E_RNA) where: Base-Base interactions energy: -452.316 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.806 local terms energy: -225.486983 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -56.215 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -776.591392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.591392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.191392 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -191.849 Base-Backbone interact. energy: -1.901 local terms energy: -233.722680 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -55.567 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -695.209346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.209346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609346 (E_RNA) where: Base-Base interactions energy: -361.356 where: short stacking energy: -155.872 Base-Backbone interact. energy: 2.565 local terms energy: -206.818726 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -34.148 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1099.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.899976 (E_RNA) where: Base-Base interactions energy: -668.801 where: short stacking energy: -273.429 Base-Backbone interact. energy: -2.703 local terms energy: -291.396239 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -39.272 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1058.401321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.401321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.601321 (E_RNA) where: Base-Base interactions energy: -616.269 where: short stacking energy: -279.637 Base-Backbone interact. energy: -0.129 local terms energy: -305.203327 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -82.631 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1020.117726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.317726 (E_RNA) where: Base-Base interactions energy: -608.557 where: short stacking energy: -256.536 Base-Backbone interact. energy: 0.373 local terms energy: -275.134235 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 1.050000 Total energy: -1029.903963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.903963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.903963 (E_RNA) where: Base-Base interactions energy: -605.789 where: short stacking energy: -271.095 Base-Backbone interact. energy: 2.971 local terms energy: -292.086860 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -81.409 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: 350 Temperature: 1.100000 Total energy: -974.160189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.160189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.160189 (E_RNA) where: Base-Base interactions energy: -578.096 where: short stacking energy: -241.096 Base-Backbone interact. energy: -0.363 local terms energy: -260.701726 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -69.387 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: 350 Temperature: 1.150000 Total energy: -964.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.196930 (E_RNA) where: Base-Base interactions energy: -566.856 where: short stacking energy: -249.152 Base-Backbone interact. energy: -1.524 local terms energy: -273.817399 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -82.359 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -921.979082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.979082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.779082 (E_RNA) where: Base-Base interactions energy: -537.476 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.520 local terms energy: -250.782839 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -70.649 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -839.365566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.365566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.165566 (E_RNA) where: Base-Base interactions energy: -465.880 where: short stacking energy: -216.402 Base-Backbone interact. energy: -0.104 local terms energy: -240.182312 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -55.847 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -743.654647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.654647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.254647 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -187.875 Base-Backbone interact. energy: 0.138 local terms energy: -200.659831 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -45.118 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -758.365508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.365508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.365509 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -179.378 Base-Backbone interact. energy: 0.331 local terms energy: -219.568327 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -57.170 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1095.925007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.925007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.125007 (E_RNA) where: Base-Base interactions energy: -672.356 where: short stacking energy: -278.275 Base-Backbone interact. energy: 1.923 local terms energy: -288.692325 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: -136.800 (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: 351 Temperature: 0.950000 Total energy: -1057.420462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.420462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.420462 (E_RNA) where: Base-Base interactions energy: -632.306 where: short stacking energy: -277.773 Base-Backbone interact. energy: -0.484 local terms energy: -289.630327 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -80.459 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1040.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.883892 (E_RNA) where: Base-Base interactions energy: -610.814 where: short stacking energy: -281.725 Base-Backbone interact. energy: -0.103 local terms energy: -294.966800 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -86.916 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: 351 Temperature: 1.050000 Total energy: -1009.299642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.299642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.299642 (E_RNA) where: Base-Base interactions energy: -593.498 where: short stacking energy: -264.225 Base-Backbone interact. energy: -0.047 local terms energy: -280.754195 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -76.400 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: 351 Temperature: 1.100000 Total energy: -980.681821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.681821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.681821 (E_RNA) where: Base-Base interactions energy: -575.334 where: short stacking energy: -255.907 Base-Backbone interact. energy: -1.565 local terms energy: -268.782549 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -69.472 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -951.553382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.553382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.553382 (E_RNA) where: Base-Base interactions energy: -572.893 where: short stacking energy: -252.720 Base-Backbone interact. energy: 1.126 local terms energy: -262.786550 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -69.177 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -906.717506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.717506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.717506 (E_RNA) where: Base-Base interactions energy: -530.911 where: short stacking energy: -215.389 Base-Backbone interact. energy: -2.007 local terms energy: -238.799832 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -52.561 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -841.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.104889 (E_RNA) where: Base-Base interactions energy: -464.386 where: short stacking energy: -193.269 Base-Backbone interact. energy: -1.422 local terms energy: -239.297512 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: -136.800 (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: 351 Temperature: 1.300000 Total energy: -767.428498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.428498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.428498 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -191.868 Base-Backbone interact. energy: 1.821 local terms energy: -215.969106 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -42.166 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -754.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.139502 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -197.847 Base-Backbone interact. energy: 3.464 local terms energy: -204.847039 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -52.456 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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1104.755447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.755447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.955447 (E_RNA) where: Base-Base interactions energy: -681.650 where: short stacking energy: -290.925 Base-Backbone interact. energy: -2.846 local terms energy: -283.460119 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -77.323 Dist. restrs. and SS energy: -136.800 (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: 352 Temperature: 0.950000 Total energy: -1047.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.453831 (E_RNA) where: Base-Base interactions energy: -629.702 where: short stacking energy: -271.630 Base-Backbone interact. energy: -2.279 local terms energy: -280.472727 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -77.405 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: 352 Temperature: 1.000000 Total energy: -1036.048671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.048671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.048671 (E_RNA) where: Base-Base interactions energy: -617.701 where: short stacking energy: -280.550 Base-Backbone interact. energy: -0.373 local terms energy: -282.973749 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -80.355 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -995.911678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.911678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.911678 (E_RNA) where: Base-Base interactions energy: -595.989 where: short stacking energy: -263.658 Base-Backbone interact. energy: -0.173 local terms energy: -264.749271 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -77.715 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: 352 Temperature: 1.100000 Total energy: -972.440483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.440483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.640483 (E_RNA) where: Base-Base interactions energy: -569.155 where: short stacking energy: -234.529 Base-Backbone interact. energy: 6.591 local terms energy: -273.076136 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: -136.800 (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: 352 Temperature: 1.150000 Total energy: -952.581721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.581721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.781721 (E_RNA) where: Base-Base interactions energy: -597.624 where: short stacking energy: -266.473 Base-Backbone interact. energy: -0.496 local terms energy: -235.662451 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -75.168 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -882.373938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.373938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.773938 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -228.505 Base-Backbone interact. energy: -0.371 local terms energy: -244.397002 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -63.689 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -873.558976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.358976 (E_RNA) where: Base-Base interactions energy: -495.678 where: short stacking energy: -191.279 Base-Backbone interact. energy: -0.242 local terms energy: -244.439289 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -48.966 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -767.719244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.519244 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -178.886 Base-Backbone interact. energy: -1.135 local terms energy: -224.051532 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -41.271 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -708.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146202 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -164.323 Base-Backbone interact. energy: -2.079 local terms energy: -200.485980 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -34.663 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1098.765262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.965262 (E_RNA) where: Base-Base interactions energy: -678.134 where: short stacking energy: -285.317 Base-Backbone interact. energy: -1.306 local terms energy: -282.524381 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -79.514 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 0.950000 Total energy: -1039.607908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.607908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.807908 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -259.178 Base-Backbone interact. energy: -1.764 local terms energy: -292.421025 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 1.000000 Total energy: -1024.678040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.678040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.478040 (E_RNA) where: Base-Base interactions energy: -618.348 where: short stacking energy: -278.870 Base-Backbone interact. energy: -1.059 local terms energy: -272.071413 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -78.136 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: 353 Temperature: 1.050000 Total energy: -980.387371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.387371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.587371 (E_RNA) where: Base-Base interactions energy: -572.036 where: short stacking energy: -236.979 Base-Backbone interact. energy: -0.910 local terms energy: -270.641890 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 1.100000 Total energy: -980.962339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.962339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.762339 (E_RNA) where: Base-Base interactions energy: -579.409 where: short stacking energy: -252.968 Base-Backbone interact. energy: -1.616 local terms energy: -266.737600 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -63.916 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: 353 Temperature: 1.150000 Total energy: -954.952640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.952640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.152640 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -258.736 Base-Backbone interact. energy: -0.682 local terms energy: -270.613128 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -76.779 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -882.690586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.690586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.890586 (E_RNA) where: Base-Base interactions energy: -496.839 where: short stacking energy: -224.202 Base-Backbone interact. energy: -0.795 local terms energy: -248.256057 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 1.250000 Total energy: -914.892196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.892196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.492196 (E_RNA) where: Base-Base interactions energy: -539.330 where: short stacking energy: -228.311 Base-Backbone interact. energy: -0.678 local terms energy: -243.484352 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -61.309 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -714.777589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977589 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -168.099 Base-Backbone interact. energy: 0.415 local terms energy: -207.099812 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -38.452 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -701.198346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.198346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398346 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -160.923 Base-Backbone interact. energy: 1.420 local terms energy: -199.741356 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -36.468 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1099.936563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.936563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.536563 (E_RNA) where: Base-Base interactions energy: -694.599 where: short stacking energy: -293.264 Base-Backbone interact. energy: -2.575 local terms energy: -271.362950 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -74.445 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1036.517629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.517629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.717629 (E_RNA) where: Base-Base interactions energy: -608.004 where: short stacking energy: -281.851 Base-Backbone interact. energy: -1.368 local terms energy: -290.345708 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: -136.800 (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: 354 Temperature: 1.000000 Total energy: -1039.997145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.997145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.797145 (E_RNA) where: Base-Base interactions energy: -616.497 where: short stacking energy: -258.475 Base-Backbone interact. energy: -0.655 local terms energy: -289.644881 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -82.872 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: 354 Temperature: 1.050000 Total energy: -972.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.307355 (E_RNA) where: Base-Base interactions energy: -562.199 where: short stacking energy: -235.051 Base-Backbone interact. energy: -0.354 local terms energy: -281.754264 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -72.247 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -986.904938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.904938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.904938 (E_RNA) where: Base-Base interactions energy: -583.669 where: short stacking energy: -241.190 Base-Backbone interact. energy: -0.354 local terms energy: -267.881501 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -67.662 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: 354 Temperature: 1.150000 Total energy: -927.517781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.517781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.117781 (E_RNA) where: Base-Base interactions energy: -546.495 where: short stacking energy: -232.108 Base-Backbone interact. energy: 1.284 local terms energy: -259.906084 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -64.904 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -903.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.670434 (E_RNA) where: Base-Base interactions energy: -523.544 where: short stacking energy: -217.000 Base-Backbone interact. energy: -1.869 local terms energy: -250.257639 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -65.553 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -865.489789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.489789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.689789 (E_RNA) where: Base-Base interactions energy: -507.567 where: short stacking energy: -226.790 Base-Backbone interact. energy: -1.329 local terms energy: -219.794204 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -54.059 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -718.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964825 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -180.736 Base-Backbone interact. energy: -1.202 local terms energy: -196.862975 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -33.870 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -686.703504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.703504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703504 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -145.149 Base-Backbone interact. energy: 1.045 local terms energy: -214.221985 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -34.592 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1095.062012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.062012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.262012 (E_RNA) where: Base-Base interactions energy: -679.283 where: short stacking energy: -263.569 Base-Backbone interact. energy: -3.029 local terms energy: -275.949778 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: -136.800 (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: 355 Temperature: 0.950000 Total energy: -1055.153193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.153193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.153193 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -285.203 Base-Backbone interact. energy: -0.750 local terms energy: -282.419476 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -76.965 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1044.259990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.259990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.459990 (E_RNA) where: Base-Base interactions energy: -629.912 where: short stacking energy: -284.018 Base-Backbone interact. energy: -1.605 local terms energy: -275.943057 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: -136.800 (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: 355 Temperature: 1.050000 Total energy: -1009.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.353864 (E_RNA) where: Base-Base interactions energy: -590.398 where: short stacking energy: -258.066 Base-Backbone interact. energy: -1.111 local terms energy: -280.845265 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -77.512 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -942.265094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.265094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.465094 (E_RNA) where: Base-Base interactions energy: -559.557 where: short stacking energy: -224.414 Base-Backbone interact. energy: 2.208 local terms energy: -248.115915 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -62.158 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -905.235873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.235873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.435873 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -213.891 Base-Backbone interact. energy: 0.587 local terms energy: -252.321361 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -64.842 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -924.489107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.489107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.089107 (E_RNA) where: Base-Base interactions energy: -554.028 where: short stacking energy: -245.214 Base-Backbone interact. energy: -0.555 local terms energy: -247.505518 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -69.831 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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -743.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.693111 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -173.369 Base-Backbone interact. energy: -1.197 local terms energy: -203.234025 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -37.578 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -819.092266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.092266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.692266 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -202.560 Base-Backbone interact. energy: -0.431 local terms energy: -226.336674 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -60.695 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -699.793679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.793679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193679 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -173.327 Base-Backbone interact. energy: 6.629 local terms energy: -211.747602 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -39.377 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1090.946393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.946393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.146393 (E_RNA) where: Base-Base interactions energy: -657.287 where: short stacking energy: -274.300 Base-Backbone interact. energy: -2.674 local terms energy: -294.185363 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 0.950000 Total energy: -1046.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.143740 (E_RNA) where: Base-Base interactions energy: -617.273 where: short stacking energy: -261.834 Base-Backbone interact. energy: -0.119 local terms energy: -292.751297 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -83.133 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.000000 Total energy: -1037.144007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.144007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.144007 (E_RNA) where: Base-Base interactions energy: -608.923 where: short stacking energy: -267.916 Base-Backbone interact. energy: -1.676 local terms energy: -291.544681 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -82.394 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1013.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.667025 (E_RNA) where: Base-Base interactions energy: -592.607 where: short stacking energy: -247.038 Base-Backbone interact. energy: -0.757 local terms energy: -285.303007 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -73.635 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: 356 Temperature: 1.100000 Total energy: -950.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.443719 (E_RNA) where: Base-Base interactions energy: -568.587 where: short stacking energy: -228.903 Base-Backbone interact. energy: -1.382 local terms energy: -245.474790 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -65.873 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -951.921869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.921869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.121869 (E_RNA) where: Base-Base interactions energy: -552.416 where: short stacking energy: -231.791 Base-Backbone interact. energy: -0.511 local terms energy: -262.195060 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -65.653 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.200000 Total energy: -919.120913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.120913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.720913 (E_RNA) where: Base-Base interactions energy: -553.852 where: short stacking energy: -250.196 Base-Backbone interact. energy: 0.020 local terms energy: -242.888804 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -64.020 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -762.832369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.832369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.032369 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.624 local terms energy: -221.874002 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -39.563 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -817.296981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.296981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.496981 (E_RNA) where: Base-Base interactions energy: -461.136 where: short stacking energy: -206.574 Base-Backbone interact. energy: -0.020 local terms energy: -219.341144 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.350000 Total energy: -694.609353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.609353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209353 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -154.175 Base-Backbone interact. energy: 0.610 local terms energy: -215.127389 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -36.825 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1097.737347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.737347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.937347 (E_RNA) where: Base-Base interactions energy: -663.051 where: short stacking energy: -269.747 Base-Backbone interact. energy: -2.271 local terms energy: -295.615077 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 0.950000 Total energy: -1063.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.725503 (E_RNA) where: Base-Base interactions energy: -630.997 where: short stacking energy: -271.248 Base-Backbone interact. energy: -0.389 local terms energy: -295.339011 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.000000 Total energy: -1043.692189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.692189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.692189 (E_RNA) where: Base-Base interactions energy: -619.595 where: short stacking energy: -272.241 Base-Backbone interact. energy: -1.308 local terms energy: -287.789528 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -65.710 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -79.066 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -988.057148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.057148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257148 (E_RNA) where: Base-Base interactions energy: -571.112 where: short stacking energy: -242.710 Base-Backbone interact. energy: -2.007 local terms energy: -278.137688 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.100000 Total energy: -987.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.846763 (E_RNA) where: Base-Base interactions energy: -593.517 where: short stacking energy: -261.981 Base-Backbone interact. energy: -0.774 local terms energy: -259.556360 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -67.990 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: 357 Temperature: 1.150000 Total energy: -947.486133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.486133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.686133 (E_RNA) where: Base-Base interactions energy: -553.974 where: short stacking energy: -223.647 Base-Backbone interact. energy: -0.232 local terms energy: -256.480425 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.200000 Total energy: -893.243365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.243365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.443365 (E_RNA) where: Base-Base interactions energy: -536.619 where: short stacking energy: -215.705 Base-Backbone interact. energy: -0.526 local terms energy: -237.297755 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -63.524 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -798.482096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.482096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.682096 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -194.274 Base-Backbone interact. energy: 1.288 local terms energy: -213.087695 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.300000 Total energy: -734.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186019 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -173.367 Base-Backbone interact. energy: 0.425 local terms energy: -205.515463 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -36.295 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -698.617609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.617609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017609 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -172.758 Base-Backbone interact. energy: -1.413 local terms energy: -191.470802 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -33.670 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1071.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.113523 (E_RNA) where: Base-Base interactions energy: -632.587 where: short stacking energy: -288.083 Base-Backbone interact. energy: -0.454 local terms energy: -303.073230 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -87.032 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: 358 Temperature: 0.950000 Total energy: -1092.776432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.776432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.776432 (E_RNA) where: Base-Base interactions energy: -671.899 where: short stacking energy: -271.364 Base-Backbone interact. energy: -2.900 local terms energy: -282.977556 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -75.791 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: 358 Temperature: 1.000000 Total energy: -1052.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.140742 (E_RNA) where: Base-Base interactions energy: -644.294 where: short stacking energy: -281.196 Base-Backbone interact. energy: 1.752 local terms energy: -276.598167 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -74.555 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: 358 Temperature: 1.050000 Total energy: -982.770714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.770714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970714 (E_RNA) where: Base-Base interactions energy: -587.157 where: short stacking energy: -252.058 Base-Backbone interact. energy: -0.719 local terms energy: -258.094632 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -73.219 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -989.443749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.443749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.243749 (E_RNA) where: Base-Base interactions energy: -580.826 where: short stacking energy: -250.324 Base-Backbone interact. energy: -0.736 local terms energy: -274.682057 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -82.548 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: 358 Temperature: 1.150000 Total energy: -934.948158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.748158 (E_RNA) where: Base-Base interactions energy: -538.024 where: short stacking energy: -227.897 Base-Backbone interact. energy: -0.981 local terms energy: -262.743126 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -66.291 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -889.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.056582 (E_RNA) where: Base-Base interactions energy: -508.957 where: short stacking energy: -209.557 Base-Backbone interact. energy: -1.290 local terms energy: -252.809395 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -65.242 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -797.292438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.292438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.492438 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.403 local terms energy: -216.960907 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -43.361 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -692.780090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.780090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980091 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.790 local terms energy: -193.077936 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -35.743 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -724.592724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.592724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792724 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -187.942 Base-Backbone interact. energy: -0.626 local terms energy: -190.380518 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -32.668 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1069.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.594267 (E_RNA) where: Base-Base interactions energy: -641.582 where: short stacking energy: -303.598 Base-Backbone interact. energy: -0.980 local terms energy: -292.031922 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -88.532 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: 359 Temperature: 0.950000 Total energy: -1057.262088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.462088 (E_RNA) where: Base-Base interactions energy: -634.642 where: short stacking energy: -291.412 Base-Backbone interact. energy: 1.731 local terms energy: -287.551342 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -84.804 Dist. restrs. and SS energy: -136.800 (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: 359 Temperature: 1.000000 Total energy: -1060.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.791595 (E_RNA) where: Base-Base interactions energy: -640.225 where: short stacking energy: -254.767 Base-Backbone interact. energy: -3.229 local terms energy: -285.337300 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -72.680 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -983.326602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.326602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.526602 (E_RNA) where: Base-Base interactions energy: -572.546 where: short stacking energy: -244.386 Base-Backbone interact. energy: -0.538 local terms energy: -273.442389 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: -136.800 (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: 359 Temperature: 1.100000 Total energy: -1006.406065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.406065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.406065 (E_RNA) where: Base-Base interactions energy: -598.724 where: short stacking energy: -269.330 Base-Backbone interact. energy: -1.581 local terms energy: -271.101195 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -73.995 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -945.571572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.571572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.771572 (E_RNA) where: Base-Base interactions energy: -549.779 where: short stacking energy: -225.177 Base-Backbone interact. energy: -0.654 local terms energy: -258.338510 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: -136.800 (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: 359 Temperature: 1.200000 Total energy: -934.282958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.282958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.282958 (E_RNA) where: Base-Base interactions energy: -552.550 where: short stacking energy: -231.625 Base-Backbone interact. energy: -0.270 local terms energy: -246.463047 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -69.920 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -858.619102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.619102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.619102 (E_RNA) where: Base-Base interactions energy: -472.188 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.070 local terms energy: -251.360617 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -60.882 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -720.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653798 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.094 local terms energy: -207.544927 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -32.929 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -713.145811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.145811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745811 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -182.176 Base-Backbone interact. energy: 4.778 local terms energy: -177.048304 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -43.909 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1063.899152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.899152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.099152 (E_RNA) where: Base-Base interactions energy: -628.122 where: short stacking energy: -270.311 Base-Backbone interact. energy: -0.816 local terms energy: -298.160957 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: -136.800 (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: 360 Temperature: 0.950000 Total energy: -1057.704435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.704435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.904435 (E_RNA) where: Base-Base interactions energy: -636.677 where: short stacking energy: -292.942 Base-Backbone interact. energy: 0.283 local terms energy: -284.510020 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: -136.800 (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: 360 Temperature: 1.000000 Total energy: -1062.766032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.766032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.766032 (E_RNA) where: Base-Base interactions energy: -633.812 where: short stacking energy: -249.659 Base-Backbone interact. energy: -3.949 local terms energy: -290.005300 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -78.521 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: 360 Temperature: 1.050000 Total energy: -999.978659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.978659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.978659 (E_RNA) where: Base-Base interactions energy: -602.119 where: short stacking energy: -263.480 Base-Backbone interact. energy: -0.249 local terms energy: -262.610386 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -73.552 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -975.764880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.764880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.764880 (E_RNA) where: Base-Base interactions energy: -574.910 where: short stacking energy: -267.914 Base-Backbone interact. energy: -1.113 local terms energy: -264.742633 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -76.485 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -969.185119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.185119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.185119 (E_RNA) where: Base-Base interactions energy: -563.162 where: short stacking energy: -255.280 Base-Backbone interact. energy: -2.104 local terms energy: -268.919713 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -79.324 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: 360 Temperature: 1.200000 Total energy: -926.882345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.882345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.082345 (E_RNA) where: Base-Base interactions energy: -540.885 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.891 local terms energy: -248.306891 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -70.679 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -839.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.197184 (E_RNA) where: Base-Base interactions energy: -478.982 where: short stacking energy: -212.774 Base-Backbone interact. energy: 0.359 local terms energy: -231.573777 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -55.892 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -734.868644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.868644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268644 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -181.561 Base-Backbone interact. energy: -1.600 local terms energy: -214.416003 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -45.515 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -713.820632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.420632 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -158.339 Base-Backbone interact. energy: -1.511 local terms energy: -194.430603 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -40.862 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1048.871452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.871452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.071452 (E_RNA) where: Base-Base interactions energy: -635.803 where: short stacking energy: -281.167 Base-Backbone interact. energy: -0.369 local terms energy: -275.899818 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -81.238 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1090.000849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.200849 (E_RNA) where: Base-Base interactions energy: -678.872 where: short stacking energy: -269.829 Base-Backbone interact. energy: -1.164 local terms energy: -273.164933 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.000000 Total energy: -1029.884579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.884579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.684579 (E_RNA) where: Base-Base interactions energy: -596.931 where: short stacking energy: -254.229 Base-Backbone interact. energy: -1.247 local terms energy: -298.506757 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -79.444 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -999.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.083284 (E_RNA) where: Base-Base interactions energy: -592.584 where: short stacking energy: -255.715 Base-Backbone interact. energy: -0.047 local terms energy: -270.452749 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.100000 Total energy: -972.780881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.780881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.980881 (E_RNA) where: Base-Base interactions energy: -573.222 where: short stacking energy: -252.831 Base-Backbone interact. energy: -0.891 local terms energy: -261.868691 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.150000 Total energy: -985.652820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.652820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.252820 (E_RNA) where: Base-Base interactions energy: -586.514 where: short stacking energy: -268.773 Base-Backbone interact. energy: -1.408 local terms energy: -266.330089 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -77.361 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -923.291604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.291604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.491604 (E_RNA) where: Base-Base interactions energy: -541.259 where: short stacking energy: -230.376 Base-Backbone interact. energy: -1.331 local terms energy: -243.902073 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.250000 Total energy: -840.884993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.884993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.084993 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -218.928 Base-Backbone interact. energy: -1.927 local terms energy: -234.824855 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.300000 Total energy: -717.909860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.709860 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -168.582 Base-Backbone interact. energy: 1.099 local terms energy: -205.256478 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -40.472 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -687.025215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.025215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625215 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -170.092 Base-Backbone interact. energy: -1.088 local terms energy: -192.263918 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -33.954 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1098.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.296225 (E_RNA) where: Base-Base interactions energy: -671.730 where: short stacking energy: -275.756 Base-Backbone interact. energy: -4.519 local terms energy: -285.046772 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 0.950000 Total energy: -1052.608645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.608645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.608645 (E_RNA) where: Base-Base interactions energy: -627.026 where: short stacking energy: -276.684 Base-Backbone interact. energy: 2.082 local terms energy: -292.665185 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -84.849 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1042.014655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.014655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.014655 (E_RNA) where: Base-Base interactions energy: -614.348 where: short stacking energy: -276.627 Base-Backbone interact. energy: -2.828 local terms energy: -289.838573 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -79.724 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: 362 Temperature: 1.050000 Total energy: -999.876632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.876632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.076632 (E_RNA) where: Base-Base interactions energy: -602.640 where: short stacking energy: -258.142 Base-Backbone interact. energy: -0.558 local terms energy: -259.879183 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 1.100000 Total energy: -981.671360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.671360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.871360 (E_RNA) where: Base-Base interactions energy: -577.450 where: short stacking energy: -258.667 Base-Backbone interact. energy: -0.330 local terms energy: -267.091565 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 1.150000 Total energy: -944.517010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.517010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.317010 (E_RNA) where: Base-Base interactions energy: -557.643 where: short stacking energy: -231.820 Base-Backbone interact. energy: -0.064 local terms energy: -253.609678 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -65.643 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -911.571354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.571354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.771354 (E_RNA) where: Base-Base interactions energy: -532.809 where: short stacking energy: -217.220 Base-Backbone interact. energy: -1.036 local terms energy: -240.926376 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 1.250000 Total energy: -829.855171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.855171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.255171 (E_RNA) where: Base-Base interactions energy: -464.584 where: short stacking energy: -201.142 Base-Backbone interact. energy: 0.069 local terms energy: -235.740914 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -58.628 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -729.324899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.324899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724899 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -182.353 Base-Backbone interact. energy: -0.105 local terms energy: -214.368138 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -52.650 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -672.790356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.790356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790356 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.563 local terms energy: -197.991442 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -27.349 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1106.819425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.819425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.619425 (E_RNA) where: Base-Base interactions energy: -687.198 where: short stacking energy: -289.243 Base-Backbone interact. energy: -3.144 local terms energy: -283.277899 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -81.493 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: 363 Temperature: 0.950000 Total energy: -1063.738862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.738862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.738862 (E_RNA) where: Base-Base interactions energy: -632.723 where: short stacking energy: -276.560 Base-Backbone interact. energy: -1.726 local terms energy: -294.289116 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -78.434 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: 363 Temperature: 1.000000 Total energy: -1033.427977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.427977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.827977 (E_RNA) where: Base-Base interactions energy: -617.808 where: short stacking energy: -283.591 Base-Backbone interact. energy: -0.602 local terms energy: -285.418404 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -80.017 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1001.315918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.315918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.115918 (E_RNA) where: Base-Base interactions energy: -597.142 where: short stacking energy: -258.614 Base-Backbone interact. energy: -0.450 local terms energy: -270.523731 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -76.178 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1016.908963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.908963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.908963 (E_RNA) where: Base-Base interactions energy: -614.419 where: short stacking energy: -260.595 Base-Backbone interact. energy: 3.610 local terms energy: -271.100215 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -79.424 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: 363 Temperature: 1.150000 Total energy: -953.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.216819 (E_RNA) where: Base-Base interactions energy: -550.535 where: short stacking energy: -243.307 Base-Backbone interact. energy: 0.127 local terms energy: -271.808806 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -72.671 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -903.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.349936 (E_RNA) where: Base-Base interactions energy: -551.885 where: short stacking energy: -216.832 Base-Backbone interact. energy: -0.861 local terms energy: -213.604025 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 1.250000 Total energy: -826.063002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.063002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263002 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -203.194 Base-Backbone interact. energy: 0.761 local terms energy: -237.312233 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -52.473 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -739.797187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.197187 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.115 local terms energy: -212.883908 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -40.105 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -708.585598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.585598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985598 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -165.461 Base-Backbone interact. energy: 0.013 local terms energy: -183.423816 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -43.645 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1105.163311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.163311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.963311 (E_RNA) where: Base-Base interactions energy: -693.199 where: short stacking energy: -282.530 Base-Backbone interact. energy: -1.717 local terms energy: -277.046768 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -79.749 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: 364 Temperature: 0.950000 Total energy: -1065.101860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.101860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.101860 (E_RNA) where: Base-Base interactions energy: -632.257 where: short stacking energy: -274.471 Base-Backbone interact. energy: -0.884 local terms energy: -296.961401 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -82.804 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: 364 Temperature: 1.000000 Total energy: -1030.743162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.743162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.743162 (E_RNA) where: Base-Base interactions energy: -604.499 where: short stacking energy: -270.012 Base-Backbone interact. energy: -0.849 local terms energy: -290.395301 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -76.972 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: 364 Temperature: 1.050000 Total energy: -1022.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.924356 (E_RNA) where: Base-Base interactions energy: -607.429 where: short stacking energy: -269.421 Base-Backbone interact. energy: -0.392 local terms energy: -278.102971 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -136.800 (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: 364 Temperature: 1.100000 Total energy: -1011.826568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.826568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.826568 (E_RNA) where: Base-Base interactions energy: -596.581 where: short stacking energy: -260.543 Base-Backbone interact. energy: -0.492 local terms energy: -279.753921 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -80.872 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: 364 Temperature: 1.150000 Total energy: -941.190366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.190366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190366 (E_RNA) where: Base-Base interactions energy: -558.296 where: short stacking energy: -227.228 Base-Backbone interact. energy: -1.275 local terms energy: -246.619310 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -68.587 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -888.761619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.761619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.761619 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.325 local terms energy: -231.051040 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -57.601 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -828.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.567397 (E_RNA) where: Base-Base interactions energy: -464.041 where: short stacking energy: -204.456 Base-Backbone interact. energy: -0.579 local terms energy: -232.947972 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -57.438 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -740.215739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.215739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015739 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -182.645 Base-Backbone interact. energy: 1.425 local terms energy: -203.370832 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -34.209 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -700.437082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637082 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -162.531 Base-Backbone interact. energy: -1.109 local terms energy: -205.303141 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -33.116 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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1097.547086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.747086 (E_RNA) where: Base-Base interactions energy: -672.645 where: short stacking energy: -274.313 Base-Backbone interact. energy: -0.240 local terms energy: -287.862958 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -80.439 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1059.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.367612 (E_RNA) where: Base-Base interactions energy: -642.057 where: short stacking energy: -284.928 Base-Backbone interact. energy: -0.822 local terms energy: -281.488942 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -80.904 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: 365 Temperature: 1.000000 Total energy: -1011.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.848823 (E_RNA) where: Base-Base interactions energy: -583.914 where: short stacking energy: -247.799 Base-Backbone interact. energy: -0.704 local terms energy: -292.230748 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -76.965 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: 365 Temperature: 1.050000 Total energy: -1028.780546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.780546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.980546 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -273.196 Base-Backbone interact. energy: -1.111 local terms energy: -266.738006 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: -136.800 (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: 365 Temperature: 1.100000 Total energy: -989.056208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.056208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.256208 (E_RNA) where: Base-Base interactions energy: -589.406 where: short stacking energy: -240.257 Base-Backbone interact. energy: 0.136 local terms energy: -262.986162 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -66.403 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -933.085734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.085734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.485734 (E_RNA) where: Base-Base interactions energy: -554.802 where: short stacking energy: -235.717 Base-Backbone interact. energy: -0.645 local terms energy: -248.038710 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -65.588 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -891.524607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.524607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.524607 (E_RNA) where: Base-Base interactions energy: -527.450 where: short stacking energy: -201.016 Base-Backbone interact. energy: 1.235 local terms energy: -230.310527 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -44.883 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -864.262281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.262281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.462281 (E_RNA) where: Base-Base interactions energy: -489.327 where: short stacking energy: -218.659 Base-Backbone interact. energy: 0.666 local terms energy: -238.801803 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -56.711 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -760.264811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.264811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.264811 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -195.483 Base-Backbone interact. energy: -0.290 local terms energy: -203.447903 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -45.805 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -719.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380514 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -175.075 Base-Backbone interact. energy: 2.198 local terms energy: -220.579841 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -46.108 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1101.931182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.931182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.531182 (E_RNA) where: Base-Base interactions energy: -682.594 where: short stacking energy: -280.532 Base-Backbone interact. energy: -3.352 local terms energy: -284.584474 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -75.106 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1066.562273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.562273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.762273 (E_RNA) where: Base-Base interactions energy: -627.949 where: short stacking energy: -278.998 Base-Backbone interact. energy: -1.486 local terms energy: -300.326930 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: -136.800 (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: 366 Temperature: 1.000000 Total energy: -1037.040342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.640342 (E_RNA) where: Base-Base interactions energy: -615.015 where: short stacking energy: -279.593 Base-Backbone interact. energy: 0.671 local terms energy: -291.296660 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -84.688 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -988.708898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.708898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.508898 (E_RNA) where: Base-Base interactions energy: -577.626 where: short stacking energy: -248.310 Base-Backbone interact. energy: -0.552 local terms energy: -277.331011 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -77.719 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1016.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.631635 (E_RNA) where: Base-Base interactions energy: -602.723 where: short stacking energy: -255.811 Base-Backbone interact. energy: -0.683 local terms energy: -276.225465 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -78.048 Dist. restrs. and SS energy: -136.800 (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: -969.164252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.364252 (E_RNA) where: Base-Base interactions energy: -571.737 where: short stacking energy: -250.753 Base-Backbone interact. energy: 2.160 local terms energy: -262.787502 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -66.723 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -898.778178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.778178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.778178 (E_RNA) where: Base-Base interactions energy: -542.498 where: short stacking energy: -223.644 Base-Backbone interact. energy: -0.722 local terms energy: -220.558378 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -58.186 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -818.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968657 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -205.692 Base-Backbone interact. energy: -0.702 local terms energy: -209.542667 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -50.072 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -715.798504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.798504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798504 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.355 local terms energy: -196.861361 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -36.558 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -717.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076863 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -163.298 Base-Backbone interact. energy: 1.854 local terms energy: -189.903727 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -38.560 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1085.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.974073 (E_RNA) where: Base-Base interactions energy: -660.024 where: short stacking energy: -274.431 Base-Backbone interact. energy: -2.408 local terms energy: -286.541942 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: -136.800 (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: 367 Temperature: 0.950000 Total energy: -1063.184033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.184033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.184033 (E_RNA) where: Base-Base interactions energy: -624.871 where: short stacking energy: -271.991 Base-Backbone interact. energy: -1.992 local terms energy: -301.320609 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -84.914 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: 367 Temperature: 1.000000 Total energy: -1050.328656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.328656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.528656 (E_RNA) where: Base-Base interactions energy: -632.575 where: short stacking energy: -282.254 Base-Backbone interact. energy: -0.827 local terms energy: -280.126011 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -83.541 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1021.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.714719 (E_RNA) where: Base-Base interactions energy: -602.023 where: short stacking energy: -250.648 Base-Backbone interact. energy: -0.561 local terms energy: -286.130367 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -75.074 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1006.231934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.231934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.431934 (E_RNA) where: Base-Base interactions energy: -588.706 where: short stacking energy: -265.879 Base-Backbone interact. energy: -0.557 local terms energy: -280.169585 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -85.048 Dist. restrs. and SS energy: -136.800 (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: 367 Temperature: 1.150000 Total energy: -954.963760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.963760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.163760 (E_RNA) where: Base-Base interactions energy: -549.174 where: short stacking energy: -221.213 Base-Backbone interact. energy: -1.051 local terms energy: -267.938487 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -65.330 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -906.150178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.150178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.750178 (E_RNA) where: Base-Base interactions energy: -529.807 where: short stacking energy: -220.129 Base-Backbone interact. energy: 0.848 local terms energy: -245.791201 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -63.239 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -823.623400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.623400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.223400 (E_RNA) where: Base-Base interactions energy: -471.863 where: short stacking energy: -196.989 Base-Backbone interact. energy: -0.616 local terms energy: -219.744664 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -49.261 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -704.918732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.918732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118732 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.786 local terms energy: -205.478123 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -46.736 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -750.887150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.887150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487150 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -177.815 Base-Backbone interact. energy: 2.346 local terms energy: -199.567976 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -34.591 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1081.834448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.834448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.634448 (E_RNA) where: Base-Base interactions energy: -644.537 where: short stacking energy: -283.037 Base-Backbone interact. energy: 0.357 local terms energy: -304.454302 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -83.649 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1060.934576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.934576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.134576 (E_RNA) where: Base-Base interactions energy: -637.916 where: short stacking energy: -268.214 Base-Backbone interact. energy: -2.825 local terms energy: -283.393337 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: -136.800 (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: 368 Temperature: 1.000000 Total energy: -1037.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.609764 (E_RNA) where: Base-Base interactions energy: -621.031 where: short stacking energy: -258.907 Base-Backbone interact. energy: -0.589 local terms energy: -278.989081 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -80.486 Dist. restrs. and SS energy: -136.800 (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: 368 Temperature: 1.050000 Total energy: -1002.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.966367 (E_RNA) where: Base-Base interactions energy: -595.558 where: short stacking energy: -257.367 Base-Backbone interact. energy: -0.244 local terms energy: -270.163978 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -78.957 Dist. restrs. and SS energy: -136.800 (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: -962.511315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.511315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.711315 (E_RNA) where: Base-Base interactions energy: -541.529 where: short stacking energy: -230.840 Base-Backbone interact. energy: -0.844 local terms energy: -283.338263 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: -136.800 (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: 368 Temperature: 1.150000 Total energy: -962.270276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.270276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.270276 (E_RNA) where: Base-Base interactions energy: -579.392 where: short stacking energy: -253.281 Base-Backbone interact. energy: -1.230 local terms energy: -246.647750 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -81.221 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -899.119095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.119095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.119095 (E_RNA) where: Base-Base interactions energy: -532.937 where: short stacking energy: -217.382 Base-Backbone interact. energy: -0.142 local terms energy: -231.040779 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -59.658 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -837.215181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.215181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215181 (E_RNA) where: Base-Base interactions energy: -467.226 where: short stacking energy: -206.407 Base-Backbone interact. energy: -1.071 local terms energy: -233.918721 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.386 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -754.481539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.481539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.481539 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.836 local terms energy: -192.583847 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -37.374 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -688.534471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.534471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934471 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.410 local terms energy: -180.081623 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.307 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1079.325469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.325469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.525469 (E_RNA) where: Base-Base interactions energy: -636.263 where: short stacking energy: -295.087 Base-Backbone interact. energy: -1.469 local terms energy: -304.793286 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: -136.800 (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: 369 Temperature: 0.950000 Total energy: -1061.232386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.232386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.432386 (E_RNA) where: Base-Base interactions energy: -641.009 where: short stacking energy: -261.326 Base-Backbone interact. energy: -1.157 local terms energy: -282.266498 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: -136.800 (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: 369 Temperature: 1.000000 Total energy: -1039.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.551075 (E_RNA) where: Base-Base interactions energy: -628.906 where: short stacking energy: -275.886 Base-Backbone interact. energy: 0.363 local terms energy: -276.008790 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -77.484 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1007.776398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.776398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.576398 (E_RNA) where: Base-Base interactions energy: -605.438 where: short stacking energy: -255.361 Base-Backbone interact. energy: -0.524 local terms energy: -268.614575 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -75.141 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: 369 Temperature: 1.100000 Total energy: -976.989323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.989323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.589323 (E_RNA) where: Base-Base interactions energy: -575.156 where: short stacking energy: -254.239 Base-Backbone interact. energy: 3.309 local terms energy: -273.742405 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -75.434 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: 369 Temperature: 1.150000 Total energy: -946.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.470120 (E_RNA) where: Base-Base interactions energy: -557.377 where: short stacking energy: -239.246 Base-Backbone interact. energy: -3.287 local terms energy: -248.805851 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: -136.800 (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: 369 Temperature: 1.200000 Total energy: -900.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.358276 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -222.070 Base-Backbone interact. energy: -0.874 local terms energy: -232.927038 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -62.027 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -822.110915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.110915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.710915 (E_RNA) where: Base-Base interactions energy: -465.561 where: short stacking energy: -202.482 Base-Backbone interact. energy: 1.089 local terms energy: -226.239737 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -46.627 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -742.100709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.100709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900709 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.623 local terms energy: -216.002838 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -39.673 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -696.837511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.837511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837511 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -148.104 Base-Backbone interact. energy: 0.269 local terms energy: -203.016347 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -29.525 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1097.006269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.006269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.206269 (E_RNA) where: Base-Base interactions energy: -677.163 where: short stacking energy: -274.966 Base-Backbone interact. energy: -2.116 local terms energy: -280.927268 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: -136.800 (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: 370 Temperature: 0.950000 Total energy: -1070.302946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.302946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.302946 (E_RNA) where: Base-Base interactions energy: -637.165 where: short stacking energy: -284.471 Base-Backbone interact. energy: -2.833 local terms energy: -295.304908 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -81.091 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1043.786263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.786263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.986263 (E_RNA) where: Base-Base interactions energy: -616.795 where: short stacking energy: -266.801 Base-Backbone interact. energy: -1.140 local terms energy: -289.051425 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: -136.800 (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: 370 Temperature: 1.050000 Total energy: -1003.353640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.353640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.153640 (E_RNA) where: Base-Base interactions energy: -607.729 where: short stacking energy: -262.298 Base-Backbone interact. energy: 0.622 local terms energy: -263.046769 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -75.412 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -979.764479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.764479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.164479 (E_RNA) where: Base-Base interactions energy: -580.511 where: short stacking energy: -273.082 Base-Backbone interact. energy: 0.038 local terms energy: -269.691115 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -81.301 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: 370 Temperature: 1.150000 Total energy: -949.561442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.561442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.761442 (E_RNA) where: Base-Base interactions energy: -570.129 where: short stacking energy: -252.889 Base-Backbone interact. energy: 0.882 local terms energy: -243.514118 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -63.640 Dist. restrs. and SS energy: -136.800 (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: 370 Temperature: 1.200000 Total energy: -868.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051690 (E_RNA) where: Base-Base interactions energy: -506.712 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.062 local terms energy: -226.278042 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -53.801 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -829.946772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.946772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.746772 (E_RNA) where: Base-Base interactions energy: -477.434 where: short stacking energy: -213.361 Base-Backbone interact. energy: 1.590 local terms energy: -220.902906 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -54.418 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -722.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068060 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -161.429 Base-Backbone interact. energy: 0.304 local terms energy: -205.977109 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -37.900 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -766.511336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.511336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911336 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.414 local terms energy: -211.017779 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.478 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1116.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.152394 (E_RNA) where: Base-Base interactions energy: -686.863 where: short stacking energy: -279.975 Base-Backbone interact. energy: -2.159 local terms energy: -292.130476 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -76.302 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1067.268122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.268122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.068122 (E_RNA) where: Base-Base interactions energy: -651.005 where: short stacking energy: -277.949 Base-Backbone interact. energy: -0.896 local terms energy: -282.167271 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -82.324 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: 371 Temperature: 1.000000 Total energy: -1042.675215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.675215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.875215 (E_RNA) where: Base-Base interactions energy: -608.694 where: short stacking energy: -257.931 Base-Backbone interact. energy: -1.393 local terms energy: -295.787329 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: -136.800 (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: 371 Temperature: 1.050000 Total energy: -1025.085175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.085175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285175 (E_RNA) where: Base-Base interactions energy: -620.981 where: short stacking energy: -264.087 Base-Backbone interact. energy: -1.464 local terms energy: -265.840444 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: -136.800 (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: 371 Temperature: 1.100000 Total energy: -939.669214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.669214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.269214 (E_RNA) where: Base-Base interactions energy: -562.259 where: short stacking energy: -242.384 Base-Backbone interact. energy: 2.440 local terms energy: -248.450073 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -72.570 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -935.231017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.231017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.431017 (E_RNA) where: Base-Base interactions energy: -555.329 where: short stacking energy: -241.598 Base-Backbone interact. energy: -2.843 local terms energy: -240.259252 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -64.190 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -941.820427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.820427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.020427 (E_RNA) where: Base-Base interactions energy: -552.578 where: short stacking energy: -236.367 Base-Backbone interact. energy: -0.579 local terms energy: -251.864204 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -60.927 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -838.923453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.923453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.523453 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -211.561 Base-Backbone interact. energy: 0.042 local terms energy: -220.075872 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -59.560 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -718.283369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.283369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483369 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.570 local terms energy: -194.910857 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: -136.800 (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: 371 Temperature: 1.350000 Total energy: -714.594483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.594483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394483 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -158.666 Base-Backbone interact. energy: -2.250 local terms energy: -211.540968 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -41.232 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: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1118.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.800568 (E_RNA) where: Base-Base interactions energy: -693.699 where: short stacking energy: -291.133 Base-Backbone interact. energy: -1.473 local terms energy: -288.628687 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -76.373 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1057.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.973668 (E_RNA) where: Base-Base interactions energy: -639.887 where: short stacking energy: -274.457 Base-Backbone interact. energy: 0.410 local terms energy: -283.496577 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -82.503 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1044.247453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.247453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.447453 (E_RNA) where: Base-Base interactions energy: -637.609 where: short stacking energy: -270.926 Base-Backbone interact. energy: -1.200 local terms energy: -268.638630 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: -136.800 (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: 372 Temperature: 1.050000 Total energy: -1018.702132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.702132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.702132 (E_RNA) where: Base-Base interactions energy: -602.382 where: short stacking energy: -256.693 Base-Backbone interact. energy: -0.919 local terms energy: -280.401635 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -76.324 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: 372 Temperature: 1.100000 Total energy: -962.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.171517 (E_RNA) where: Base-Base interactions energy: -572.747 where: short stacking energy: -226.030 Base-Backbone interact. energy: 0.878 local terms energy: -257.302202 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -61.546 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: 372 Temperature: 1.150000 Total energy: -959.080325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.080325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.680325 (E_RNA) where: Base-Base interactions energy: -582.117 where: short stacking energy: -259.676 Base-Backbone interact. energy: -0.608 local terms energy: -244.955026 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -70.264 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -944.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.293754 (E_RNA) where: Base-Base interactions energy: -567.458 where: short stacking energy: -251.832 Base-Backbone interact. energy: -0.237 local terms energy: -241.599288 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -73.422 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -848.485794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.485794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.885794 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -213.569 Base-Backbone interact. energy: 0.028 local terms energy: -231.970912 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -68.776 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -766.549803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.549803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.349803 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -174.990 Base-Backbone interact. energy: -2.102 local terms energy: -198.944323 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -36.735 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -709.898887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.898887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098887 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -163.935 Base-Backbone interact. energy: 1.041 local terms energy: -202.544338 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: -136.800 (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: 373 Temperature: 0.900000 Total energy: -1090.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.873899 (E_RNA) where: Base-Base interactions energy: -659.681 where: short stacking energy: -280.911 Base-Backbone interact. energy: -1.044 local terms energy: -293.149185 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -39.537 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1057.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.488246 (E_RNA) where: Base-Base interactions energy: -641.321 where: short stacking energy: -284.879 Base-Backbone interact. energy: -1.537 local terms energy: -281.630010 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -80.788 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: 373 Temperature: 1.000000 Total energy: -1022.794058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.794058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.994058 (E_RNA) where: Base-Base interactions energy: -610.973 where: short stacking energy: -277.747 Base-Backbone interact. energy: -2.199 local terms energy: -272.821452 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: -136.800 (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: 373 Temperature: 1.050000 Total energy: -1010.997433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.997433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.997433 (E_RNA) where: Base-Base interactions energy: -597.822 where: short stacking energy: -272.398 Base-Backbone interact. energy: -0.665 local terms energy: -277.511018 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -83.775 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: 373 Temperature: 1.100000 Total energy: -943.629192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.629192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.429192 (E_RNA) where: Base-Base interactions energy: -555.328 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.441 local terms energy: -254.660570 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -66.198 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: 373 Temperature: 1.150000 Total energy: -953.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.501959 (E_RNA) where: Base-Base interactions energy: -551.770 where: short stacking energy: -226.750 Base-Backbone interact. energy: -1.880 local terms energy: -262.852332 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -136.800 (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: 373 Temperature: 1.200000 Total energy: -956.770032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.770032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.770032 (E_RNA) where: Base-Base interactions energy: -576.782 where: short stacking energy: -245.188 Base-Backbone interact. energy: -0.481 local terms energy: -253.506896 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -67.945 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -825.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.508270 (E_RNA) where: Base-Base interactions energy: -464.663 where: short stacking energy: -206.605 Base-Backbone interact. energy: -0.814 local terms energy: -234.030724 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -61.900 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -759.734487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.734487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.534487 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -174.762 Base-Backbone interact. energy: 2.738 local terms energy: -203.718161 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -35.436 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -720.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194866 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -154.075 Base-Backbone interact. energy: -1.362 local terms energy: -209.543058 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -43.405 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1108.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.445546 (E_RNA) where: Base-Base interactions energy: -664.554 where: short stacking energy: -280.370 Base-Backbone interact. energy: -1.496 local terms energy: -305.394607 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: -136.800 (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: 374 Temperature: 0.950000 Total energy: -1055.653879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.653879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.453879 (E_RNA) where: Base-Base interactions energy: -624.918 where: short stacking energy: -280.796 Base-Backbone interact. energy: 2.090 local terms energy: -299.625582 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -82.523 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: 374 Temperature: 1.000000 Total energy: -1037.706248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.506248 (E_RNA) where: Base-Base interactions energy: -620.800 where: short stacking energy: -277.086 Base-Backbone interact. energy: -1.559 local terms energy: -282.146588 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -81.100 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1027.120707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.120707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.920707 (E_RNA) where: Base-Base interactions energy: -632.726 where: short stacking energy: -277.240 Base-Backbone interact. energy: -2.159 local terms energy: -259.035150 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -79.619 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: 374 Temperature: 1.100000 Total energy: -969.478862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.478862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.078862 (E_RNA) where: Base-Base interactions energy: -583.557 where: short stacking energy: -244.043 Base-Backbone interact. energy: -1.294 local terms energy: -253.227956 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -66.735 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -941.944899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.944899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.744899 (E_RNA) where: Base-Base interactions energy: -544.803 where: short stacking energy: -206.573 Base-Backbone interact. energy: -2.190 local terms energy: -261.751885 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -64.919 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -913.458594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.458594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.258594 (E_RNA) where: Base-Base interactions energy: -545.654 where: short stacking energy: -234.524 Base-Backbone interact. energy: 0.701 local terms energy: -235.305903 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -64.332 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -831.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.478623 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -224.332 Base-Backbone interact. energy: 2.810 local terms energy: -219.949658 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -58.303 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: 374 Temperature: 1.300000 Total energy: -740.130342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.130342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130342 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.456 local terms energy: -210.090356 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -43.658 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -744.688728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.688728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288728 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -167.060 Base-Backbone interact. energy: -1.035 local terms energy: -210.468995 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -48.251 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1090.583327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.583327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.783327 (E_RNA) where: Base-Base interactions energy: -666.903 where: short stacking energy: -274.135 Base-Backbone interact. energy: -2.980 local terms energy: -283.900522 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 0.950000 Total energy: -1063.274791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.274791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.874791 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -273.723 Base-Backbone interact. energy: -1.193 local terms energy: -286.205485 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -80.772 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1040.499782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.499782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.499782 (E_RNA) where: Base-Base interactions energy: -613.155 where: short stacking energy: -270.093 Base-Backbone interact. energy: 0.310 local terms energy: -292.654850 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -76.956 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1017.751958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.751958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.951958 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -267.483 Base-Backbone interact. energy: 1.100 local terms energy: -271.817946 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 1.100000 Total energy: -970.892835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.892835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.492835 (E_RNA) where: Base-Base interactions energy: -579.882 where: short stacking energy: -248.770 Base-Backbone interact. energy: -1.521 local terms energy: -258.089068 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -73.068 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -949.374346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.374346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.174346 (E_RNA) where: Base-Base interactions energy: -548.927 where: short stacking energy: -233.159 Base-Backbone interact. energy: 2.742 local terms energy: -269.988910 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -70.629 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -976.549111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.549111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.749111 (E_RNA) where: Base-Base interactions energy: -569.347 where: short stacking energy: -243.441 Base-Backbone interact. energy: -1.295 local terms energy: -269.107207 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 1.250000 Total energy: -852.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.803331 (E_RNA) where: Base-Base interactions energy: -478.932 where: short stacking energy: -219.264 Base-Backbone interact. energy: 2.707 local terms energy: -241.578775 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -64.682 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: 375 Temperature: 1.300000 Total energy: -767.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.887473 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -184.903 Base-Backbone interact. energy: -1.032 local terms energy: -227.032374 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -45.731 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -749.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312530 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -175.996 Base-Backbone interact. energy: -1.504 local terms energy: -224.997535 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -46.275 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1096.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.440669 (E_RNA) where: Base-Base interactions energy: -669.156 where: short stacking energy: -274.629 Base-Backbone interact. energy: -4.232 local terms energy: -286.052799 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -77.158 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1044.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.693998 (E_RNA) where: Base-Base interactions energy: -627.106 where: short stacking energy: -287.458 Base-Backbone interact. energy: -0.841 local terms energy: -283.746526 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -79.039 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1032.131819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.131819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.331819 (E_RNA) where: Base-Base interactions energy: -600.523 where: short stacking energy: -275.814 Base-Backbone interact. energy: -0.085 local terms energy: -294.724224 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -76.813 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1021.729683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.729683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.929683 (E_RNA) where: Base-Base interactions energy: -609.803 where: short stacking energy: -259.592 Base-Backbone interact. energy: 2.090 local terms energy: -277.216185 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: -136.800 (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: 376 Temperature: 1.100000 Total energy: -962.314788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.314788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.914788 (E_RNA) where: Base-Base interactions energy: -567.222 where: short stacking energy: -230.395 Base-Backbone interact. energy: 1.631 local terms energy: -265.323284 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -68.165 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: 376 Temperature: 1.150000 Total energy: -939.196829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.196829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.396829 (E_RNA) where: Base-Base interactions energy: -542.190 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.190 local terms energy: -260.017130 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -136.800 (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: 376 Temperature: 1.200000 Total energy: -931.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.079254 (E_RNA) where: Base-Base interactions energy: -556.235 where: short stacking energy: -227.830 Base-Backbone interact. energy: -1.052 local terms energy: -238.791966 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -62.718 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -840.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.451107 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -198.135 Base-Backbone interact. energy: -1.249 local terms energy: -238.047333 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -52.023 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -728.245130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.245130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045130 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -160.129 Base-Backbone interact. energy: 0.406 local terms energy: -203.774330 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -33.526 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -745.353563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.353563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.753563 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -177.708 Base-Backbone interact. energy: -3.817 local terms energy: -211.364745 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -48.798 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1100.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.194752 (E_RNA) where: Base-Base interactions energy: -666.769 where: short stacking energy: -278.910 Base-Backbone interact. energy: -2.241 local terms energy: -295.184231 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -78.059 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1059.326635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.326635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.526635 (E_RNA) where: Base-Base interactions energy: -630.871 where: short stacking energy: -289.418 Base-Backbone interact. energy: -0.168 local terms energy: -291.487849 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: -136.800 (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: 377 Temperature: 1.000000 Total energy: -1015.514942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.514942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.314942 (E_RNA) where: Base-Base interactions energy: -617.608 where: short stacking energy: -285.844 Base-Backbone interact. energy: -1.998 local terms energy: -262.708565 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -79.455 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1012.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.236002 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -263.973 Base-Backbone interact. energy: -0.887 local terms energy: -267.325015 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -76.033 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -963.874384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.874384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.874384 (E_RNA) where: Base-Base interactions energy: -566.123 where: short stacking energy: -244.880 Base-Backbone interact. energy: 0.216 local terms energy: -262.967439 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -72.211 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -944.917464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.917464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.717464 (E_RNA) where: Base-Base interactions energy: -570.394 where: short stacking energy: -225.994 Base-Backbone interact. energy: -1.414 local terms energy: -239.909462 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -58.981 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -887.124282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.124282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.324282 (E_RNA) where: Base-Base interactions energy: -521.984 where: short stacking energy: -230.585 Base-Backbone interact. energy: -0.817 local terms energy: -227.523289 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -61.458 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -790.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.141900 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -213.541 Base-Backbone interact. energy: -0.381 local terms energy: -230.102412 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -49.765 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -833.674584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.674584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.874584 (E_RNA) where: Base-Base interactions energy: -468.759 where: short stacking energy: -201.920 Base-Backbone interact. energy: -0.406 local terms energy: -227.709393 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: -136.800 (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: 377 Temperature: 1.350000 Total energy: -696.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847461 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -167.571 Base-Backbone interact. energy: -1.706 local terms energy: -197.335469 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -51.839 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1059.533634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.533634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.533634 (E_RNA) where: Base-Base interactions energy: -627.627 where: short stacking energy: -293.275 Base-Backbone interact. energy: -0.629 local terms energy: -296.277496 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -87.623 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: 378 Temperature: 0.950000 Total energy: -1074.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.412916 (E_RNA) where: Base-Base interactions energy: -660.304 where: short stacking energy: -279.001 Base-Backbone interact. energy: -1.174 local terms energy: -277.935256 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -72.096 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1034.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.588532 (E_RNA) where: Base-Base interactions energy: -622.800 where: short stacking energy: -279.653 Base-Backbone interact. energy: -0.757 local terms energy: -274.031817 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: -136.800 (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: 378 Temperature: 1.050000 Total energy: -1011.276384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.276384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.276384 (E_RNA) where: Base-Base interactions energy: -604.237 where: short stacking energy: -251.273 Base-Backbone interact. energy: -0.489 local terms energy: -271.551003 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -78.946 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: 378 Temperature: 1.100000 Total energy: -959.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.206777 (E_RNA) where: Base-Base interactions energy: -578.247 where: short stacking energy: -243.715 Base-Backbone interact. energy: -1.976 local terms energy: -243.983069 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -70.720 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: 378 Temperature: 1.150000 Total energy: -959.940830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.940830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.740830 (E_RNA) where: Base-Base interactions energy: -574.089 where: short stacking energy: -245.654 Base-Backbone interact. energy: -1.041 local terms energy: -251.611134 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -75.072 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -880.666076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.666076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.466076 (E_RNA) where: Base-Base interactions energy: -497.371 where: short stacking energy: -222.141 Base-Backbone interact. energy: 0.461 local terms energy: -250.555745 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -63.260 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -744.498764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.498764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.698764 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -188.308 Base-Backbone interact. energy: -0.178 local terms energy: -224.537905 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -42.430 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -797.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.157423 (E_RNA) where: Base-Base interactions energy: -451.012 where: short stacking energy: -187.454 Base-Backbone interact. energy: -1.810 local terms energy: -211.335163 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -48.301 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -687.808284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.808284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808284 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -161.878 Base-Backbone interact. energy: 0.718 local terms energy: -197.238794 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -40.512 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1066.511113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.511113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.711113 (E_RNA) where: Base-Base interactions energy: -629.655 where: short stacking energy: -292.298 Base-Backbone interact. energy: -0.247 local terms energy: -299.809552 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -89.965 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1078.669246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.669246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.669246 (E_RNA) where: Base-Base interactions energy: -661.586 where: short stacking energy: -275.873 Base-Backbone interact. energy: -3.060 local terms energy: -279.022560 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -73.011 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: 379 Temperature: 1.000000 Total energy: -1015.931281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.931281 (E_RNA) where: Base-Base interactions energy: -598.591 where: short stacking energy: -257.908 Base-Backbone interact. energy: 0.694 local terms energy: -283.034379 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -74.434 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1023.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.841875 (E_RNA) where: Base-Base interactions energy: -618.835 where: short stacking energy: -266.654 Base-Backbone interact. energy: 1.106 local terms energy: -271.112147 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -77.839 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: 379 Temperature: 1.100000 Total energy: -965.934883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.934883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.934883 (E_RNA) where: Base-Base interactions energy: -573.886 where: short stacking energy: -246.375 Base-Backbone interact. energy: -1.121 local terms energy: -255.928352 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -69.324 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: 379 Temperature: 1.150000 Total energy: -979.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.418940 (E_RNA) where: Base-Base interactions energy: -579.782 where: short stacking energy: -257.051 Base-Backbone interact. energy: -1.659 local terms energy: -262.977981 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -73.484 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: 379 Temperature: 1.200000 Total energy: -877.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617081 (E_RNA) where: Base-Base interactions energy: -505.621 where: short stacking energy: -224.707 Base-Backbone interact. energy: -0.708 local terms energy: -245.287742 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -67.918 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -770.912962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.912962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.912962 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -199.388 Base-Backbone interact. energy: 2.894 local terms energy: -218.894655 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -49.853 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -772.659675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.659675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.859675 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -209.396 Base-Backbone interact. energy: -0.544 local terms energy: -214.281023 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -47.826 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -694.068892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.068892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068892 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.622 local terms energy: -190.502378 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -31.589 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1124.060786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.060786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.060786 (E_RNA) where: Base-Base interactions energy: -694.364 where: short stacking energy: -293.557 Base-Backbone interact. energy: -2.811 local terms energy: -291.885454 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -82.485 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: 380 Temperature: 0.950000 Total energy: -1070.186877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.386877 (E_RNA) where: Base-Base interactions energy: -639.091 where: short stacking energy: -298.730 Base-Backbone interact. energy: -0.460 local terms energy: -293.835718 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -83.215 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1054.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.057797 (E_RNA) where: Base-Base interactions energy: -638.170 where: short stacking energy: -281.927 Base-Backbone interact. energy: -0.276 local terms energy: -280.611389 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -81.384 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1012.296398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.296398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.896398 (E_RNA) where: Base-Base interactions energy: -615.281 where: short stacking energy: -258.454 Base-Backbone interact. energy: -0.038 local terms energy: -265.576918 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -76.593 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -975.884560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.884560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.684560 (E_RNA) where: Base-Base interactions energy: -579.330 where: short stacking energy: -263.128 Base-Backbone interact. energy: -0.501 local terms energy: -262.853586 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -72.241 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: 380 Temperature: 1.150000 Total energy: -955.776931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.776931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.776931 (E_RNA) where: Base-Base interactions energy: -554.934 where: short stacking energy: -234.340 Base-Backbone interact. energy: -1.706 local terms energy: -264.136589 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -67.831 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: 380 Temperature: 1.200000 Total energy: -902.981475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.381475 (E_RNA) where: Base-Base interactions energy: -540.670 where: short stacking energy: -215.066 Base-Backbone interact. energy: -0.433 local terms energy: -232.278828 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -52.834 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -734.168517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.168517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768517 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.055 local terms energy: -220.566947 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -41.396 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -769.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.856125 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.636 local terms energy: -237.730791 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: -136.800 (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: 380 Temperature: 1.350000 Total energy: -682.039571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.039571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439571 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -149.689 Base-Backbone interact. energy: -1.628 local terms energy: -214.611463 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -28.506 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1098.354893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.354893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.554893 (E_RNA) where: Base-Base interactions energy: -652.643 where: short stacking energy: -275.614 Base-Backbone interact. energy: -2.150 local terms energy: -306.761336 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: -136.800 (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: 381 Temperature: 0.950000 Total energy: -1058.315089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.315089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.515089 (E_RNA) where: Base-Base interactions energy: -631.385 where: short stacking energy: -279.269 Base-Backbone interact. energy: 0.189 local terms energy: -290.319321 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -136.800 (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: 381 Temperature: 1.000000 Total energy: -1038.480563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.480563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.480563 (E_RNA) where: Base-Base interactions energy: -620.978 where: short stacking energy: -270.033 Base-Backbone interact. energy: -1.091 local terms energy: -281.412410 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -75.429 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: 381 Temperature: 1.050000 Total energy: -983.091231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.091231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.291231 (E_RNA) where: Base-Base interactions energy: -580.982 where: short stacking energy: -246.836 Base-Backbone interact. energy: -0.481 local terms energy: -264.828144 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -67.195 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -997.449001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.449001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.649001 (E_RNA) where: Base-Base interactions energy: -593.330 where: short stacking energy: -255.445 Base-Backbone interact. energy: -0.427 local terms energy: -266.892527 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: -136.800 (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: 381 Temperature: 1.150000 Total energy: -951.780230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.780230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.780230 (E_RNA) where: Base-Base interactions energy: -576.076 where: short stacking energy: -229.459 Base-Backbone interact. energy: 1.124 local terms energy: -241.828146 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -69.539 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -935.994137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.994137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.194137 (E_RNA) where: Base-Base interactions energy: -539.310 where: short stacking energy: -211.794 Base-Backbone interact. energy: -2.023 local terms energy: -257.861445 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -136.800 (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: 381 Temperature: 1.250000 Total energy: -848.193562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.193562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.193562 (E_RNA) where: Base-Base interactions energy: -489.827 where: short stacking energy: -220.075 Base-Backbone interact. energy: -1.040 local terms energy: -222.326686 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -51.922 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -735.404837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.404837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.804837 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -172.759 Base-Backbone interact. energy: -1.482 local terms energy: -206.791025 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -44.741 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -703.506950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.506950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706950 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -148.044 Base-Backbone interact. energy: -1.056 local terms energy: -198.720803 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -27.774 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1098.254970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.254970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.254970 (E_RNA) where: Base-Base interactions energy: -677.469 where: short stacking energy: -293.340 Base-Backbone interact. energy: -0.866 local terms energy: -284.920231 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -81.447 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: 382 Temperature: 0.950000 Total energy: -1059.632490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.632490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.632490 (E_RNA) where: Base-Base interactions energy: -614.986 where: short stacking energy: -273.624 Base-Backbone interact. energy: -0.359 local terms energy: -309.288061 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -89.464 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: 382 Temperature: 1.000000 Total energy: -1026.607570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.607570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.407570 (E_RNA) where: Base-Base interactions energy: -625.096 where: short stacking energy: -282.534 Base-Backbone interact. energy: -1.282 local terms energy: -267.029146 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -78.840 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -995.072769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.072769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.272769 (E_RNA) where: Base-Base interactions energy: -606.236 where: short stacking energy: -258.173 Base-Backbone interact. energy: -0.201 local terms energy: -251.835078 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.100000 Total energy: -996.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.031657 (E_RNA) where: Base-Base interactions energy: -594.537 where: short stacking energy: -251.455 Base-Backbone interact. energy: -0.838 local terms energy: -264.656752 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.150000 Total energy: -971.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.005572 (E_RNA) where: Base-Base interactions energy: -564.745 where: short stacking energy: -243.143 Base-Backbone interact. energy: -0.493 local terms energy: -270.767055 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -73.363 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -923.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.765829 (E_RNA) where: Base-Base interactions energy: -548.917 where: short stacking energy: -239.658 Base-Backbone interact. energy: -0.096 local terms energy: -244.752262 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -72.740 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -835.768505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.768505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.768505 (E_RNA) where: Base-Base interactions energy: -459.491 where: short stacking energy: -204.514 Base-Backbone interact. energy: 1.780 local terms energy: -243.057969 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -57.149 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: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -765.935221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.935221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.535221 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -187.332 Base-Backbone interact. energy: -1.274 local terms energy: -216.243532 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -44.683 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -695.319080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.319080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719080 (E_RNA) where: Base-Base interactions energy: -385.150 where: short stacking energy: -177.152 Base-Backbone interact. energy: 0.758 local terms energy: -190.326462 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -27.645 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1097.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.691039 (E_RNA) where: Base-Base interactions energy: -676.043 where: short stacking energy: -276.640 Base-Backbone interact. energy: 0.119 local terms energy: -284.767024 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: -136.800 (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: 383 Temperature: 0.950000 Total energy: -1055.845438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.845438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.045438 (E_RNA) where: Base-Base interactions energy: -630.758 where: short stacking energy: -288.894 Base-Backbone interact. energy: -1.273 local terms energy: -287.014616 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -82.179 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1039.845273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.845273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.645273 (E_RNA) where: Base-Base interactions energy: -621.955 where: short stacking energy: -277.171 Base-Backbone interact. energy: -0.743 local terms energy: -283.947625 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -80.003 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1015.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.240976 (E_RNA) where: Base-Base interactions energy: -600.721 where: short stacking energy: -261.676 Base-Backbone interact. energy: -1.210 local terms energy: -278.309754 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -79.954 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -978.206987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.206987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.406987 (E_RNA) where: Base-Base interactions energy: -583.276 where: short stacking energy: -248.215 Base-Backbone interact. energy: -0.442 local terms energy: -257.688957 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -65.525 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -976.427503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.427503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.427503 (E_RNA) where: Base-Base interactions energy: -567.471 where: short stacking energy: -254.449 Base-Backbone interact. energy: -0.198 local terms energy: -273.757858 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -74.072 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -934.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.197042 (E_RNA) where: Base-Base interactions energy: -566.947 where: short stacking energy: -226.036 Base-Backbone interact. energy: -0.884 local terms energy: -240.366127 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -60.821 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -859.667662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.667662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.667662 (E_RNA) where: Base-Base interactions energy: -485.272 where: short stacking energy: -212.356 Base-Backbone interact. energy: -0.575 local terms energy: -238.820895 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -61.225 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -749.097504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.097504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.497504 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.493 local terms energy: -206.234557 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.698 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -680.484487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.484487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684487 (E_RNA) where: Base-Base interactions energy: -359.270 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.383 local terms energy: -202.031572 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -27.423 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1105.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.051790 (E_RNA) where: Base-Base interactions energy: -677.834 where: short stacking energy: -289.659 Base-Backbone interact. energy: -1.913 local terms energy: -289.304848 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -79.711 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: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1028.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.129303 (E_RNA) where: Base-Base interactions energy: -608.010 where: short stacking energy: -254.793 Base-Backbone interact. energy: -0.824 local terms energy: -284.295189 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -71.161 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: 384 Temperature: 1.000000 Total energy: -1039.102610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.102610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.302610 (E_RNA) where: Base-Base interactions energy: -608.770 where: short stacking energy: -266.051 Base-Backbone interact. energy: -1.092 local terms energy: -292.440906 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -136.800 (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: 384 Temperature: 1.050000 Total energy: -1032.903700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.903700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.303700 (E_RNA) where: Base-Base interactions energy: -630.963 where: short stacking energy: -259.229 Base-Backbone interact. energy: -0.657 local terms energy: -271.683416 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -73.226 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: 384 Temperature: 1.100000 Total energy: -968.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.156084 (E_RNA) where: Base-Base interactions energy: -574.806 where: short stacking energy: -245.857 Base-Backbone interact. energy: -1.562 local terms energy: -258.787565 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -79.163 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -957.670329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.670329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.870329 (E_RNA) where: Base-Base interactions energy: -559.751 where: short stacking energy: -230.936 Base-Backbone interact. energy: -0.430 local terms energy: -260.689532 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: -136.800 (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: 384 Temperature: 1.200000 Total energy: -907.599516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.599516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.799516 (E_RNA) where: Base-Base interactions energy: -546.755 where: short stacking energy: -243.957 Base-Backbone interact. energy: -2.147 local terms energy: -230.897959 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -60.468 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -812.901675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.901675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.901675 (E_RNA) where: Base-Base interactions energy: -459.321 where: short stacking energy: -199.620 Base-Backbone interact. energy: 0.344 local terms energy: -218.925064 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -56.974 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: 384 Temperature: 1.300000 Total energy: -736.346570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.346570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346570 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.650 local terms energy: -202.164108 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -47.685 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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -726.961351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.961351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361351 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -175.934 Base-Backbone interact. energy: -1.832 local terms energy: -206.210995 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -35.955 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1113.467579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.467579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.667579 (E_RNA) where: Base-Base interactions energy: -693.817 where: short stacking energy: -283.325 Base-Backbone interact. energy: 4.551 local terms energy: -287.401486 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -82.850 Dist. restrs. and SS energy: -136.800 (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: 385 Temperature: 0.950000 Total energy: -1044.868850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.868850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.068850 (E_RNA) where: Base-Base interactions energy: -620.529 where: short stacking energy: -272.927 Base-Backbone interact. energy: 0.075 local terms energy: -287.614486 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: -136.800 (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: 385 Temperature: 1.000000 Total energy: -1026.296932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.296932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.296932 (E_RNA) where: Base-Base interactions energy: -613.192 where: short stacking energy: -267.595 Base-Backbone interact. energy: -1.613 local terms energy: -276.491969 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -76.734 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1032.697983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.697983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.697983 (E_RNA) where: Base-Base interactions energy: -623.424 where: short stacking energy: -267.173 Base-Backbone interact. energy: -0.522 local terms energy: -273.752654 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -72.509 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: 385 Temperature: 1.100000 Total energy: -991.123645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.123645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.723645 (E_RNA) where: Base-Base interactions energy: -608.700 where: short stacking energy: -271.477 Base-Backbone interact. energy: -0.392 local terms energy: -250.632107 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -75.284 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -940.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.486858 (E_RNA) where: Base-Base interactions energy: -546.212 where: short stacking energy: -221.973 Base-Backbone interact. energy: -2.061 local terms energy: -257.214587 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -72.315 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -892.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.509668 (E_RNA) where: Base-Base interactions energy: -521.565 where: short stacking energy: -218.585 Base-Backbone interact. energy: -1.312 local terms energy: -239.632798 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -56.285 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -827.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.815919 (E_RNA) where: Base-Base interactions energy: -477.117 where: short stacking energy: -194.343 Base-Backbone interact. energy: -0.782 local terms energy: -215.917001 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -53.643 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -734.191405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.191405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391405 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.294 local terms energy: -202.537814 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: -136.800 (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: 385 Temperature: 1.350000 Total energy: -750.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.117832 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -179.067 Base-Backbone interact. energy: -1.630 local terms energy: -199.420325 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -50.061 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1124.876783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.876783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.876783 (E_RNA) where: Base-Base interactions energy: -698.469 where: short stacking energy: -281.608 Base-Backbone interact. energy: 6.289 local terms energy: -297.696471 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -80.605 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: 386 Temperature: 0.950000 Total energy: -1065.625138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.625138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.425138 (E_RNA) where: Base-Base interactions energy: -643.341 where: short stacking energy: -297.235 Base-Backbone interact. energy: -2.949 local terms energy: -286.135839 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -80.767 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1024.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.778568 (E_RNA) where: Base-Base interactions energy: -615.546 where: short stacking energy: -268.673 Base-Backbone interact. energy: -1.046 local terms energy: -271.185922 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -78.294 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1019.273596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.273596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.473596 (E_RNA) where: Base-Base interactions energy: -621.150 where: short stacking energy: -279.603 Base-Backbone interact. energy: -0.100 local terms energy: -261.223661 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -78.544 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -987.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.459582 (E_RNA) where: Base-Base interactions energy: -560.765 where: short stacking energy: -248.152 Base-Backbone interact. energy: -0.148 local terms energy: -291.545937 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -76.981 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -957.158259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.158259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.158259 (E_RNA) where: Base-Base interactions energy: -570.519 where: short stacking energy: -256.446 Base-Backbone interact. energy: 1.494 local terms energy: -253.132441 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -75.612 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -897.846064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.846064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.446064 (E_RNA) where: Base-Base interactions energy: -529.724 where: short stacking energy: -217.785 Base-Backbone interact. energy: -2.159 local terms energy: -234.563467 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -62.953 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -822.483412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.283412 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -193.903 Base-Backbone interact. energy: -0.681 local terms energy: -231.854123 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -57.203 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -775.099945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.099945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.099945 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -200.467 Base-Backbone interact. energy: 1.709 local terms energy: -207.462526 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -740.654207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.654207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.054207 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -176.854 Base-Backbone interact. energy: -0.984 local terms energy: -184.935475 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -31.744 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1098.439378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.439378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.439378 (E_RNA) where: Base-Base interactions energy: -668.572 where: short stacking energy: -279.639 Base-Backbone interact. energy: -4.199 local terms energy: -290.668133 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -78.318 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1067.229046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.229046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.429046 (E_RNA) where: Base-Base interactions energy: -654.286 where: short stacking energy: -277.813 Base-Backbone interact. energy: -1.344 local terms energy: -274.799148 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -136.800 (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: 387 Temperature: 1.000000 Total energy: -1013.061422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.061422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.261422 (E_RNA) where: Base-Base interactions energy: -602.154 where: short stacking energy: -248.347 Base-Backbone interact. energy: -0.233 local terms energy: -273.874115 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -136.800 (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: 387 Temperature: 1.050000 Total energy: -1033.844665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.844665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.644665 (E_RNA) where: Base-Base interactions energy: -631.776 where: short stacking energy: -260.925 Base-Backbone interact. energy: -2.144 local terms energy: -266.724736 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -72.912 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: 387 Temperature: 1.100000 Total energy: -983.386577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.386577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.386577 (E_RNA) where: Base-Base interactions energy: -577.463 where: short stacking energy: -251.477 Base-Backbone interact. energy: -2.773 local terms energy: -268.150803 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -78.994 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -954.630888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.630888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.430888 (E_RNA) where: Base-Base interactions energy: -576.550 where: short stacking energy: -248.956 Base-Backbone interact. energy: -0.775 local terms energy: -244.105535 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -67.590 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -934.892392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.892392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.692392 (E_RNA) where: Base-Base interactions energy: -573.512 where: short stacking energy: -226.628 Base-Backbone interact. energy: -1.516 local terms energy: -226.664161 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -60.844 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: 387 Temperature: 1.250000 Total energy: -802.770233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.770233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.770233 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -192.701 Base-Backbone interact. energy: 0.068 local terms energy: -225.922107 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -44.572 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -825.276886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.276886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.076886 (E_RNA) where: Base-Base interactions energy: -471.190 where: short stacking energy: -203.743 Base-Backbone interact. energy: 0.978 local terms energy: -221.864756 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -44.415 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -751.379708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.379708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.179708 (E_RNA) where: Base-Base interactions energy: -449.360 where: short stacking energy: -191.167 Base-Backbone interact. energy: -0.491 local terms energy: -186.328687 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -41.512 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1065.757668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.957668 (E_RNA) where: Base-Base interactions energy: -640.574 where: short stacking energy: -277.407 Base-Backbone interact. energy: -0.348 local terms energy: -288.035263 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 0.950000 Total energy: -1099.876424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.876424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.676424 (E_RNA) where: Base-Base interactions energy: -690.198 where: short stacking energy: -296.818 Base-Backbone interact. energy: -2.307 local terms energy: -274.171149 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -81.831 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: 388 Temperature: 1.000000 Total energy: -1019.464699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.464699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.464699 (E_RNA) where: Base-Base interactions energy: -594.635 where: short stacking energy: -259.871 Base-Backbone interact. energy: 0.447 local terms energy: -290.276416 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -73.193 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1022.371863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.371863 (E_RNA) where: Base-Base interactions energy: -618.839 where: short stacking energy: -276.304 Base-Backbone interact. energy: -0.421 local terms energy: -268.111940 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -74.438 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -986.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.053277 (E_RNA) where: Base-Base interactions energy: -579.193 where: short stacking energy: -239.418 Base-Backbone interact. energy: -1.357 local terms energy: -270.502464 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -74.605 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: 388 Temperature: 1.150000 Total energy: -947.696305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.696305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.896305 (E_RNA) where: Base-Base interactions energy: -551.603 where: short stacking energy: -229.485 Base-Backbone interact. energy: 0.902 local terms energy: -260.194739 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 1.200000 Total energy: -938.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.065163 (E_RNA) where: Base-Base interactions energy: -555.345 where: short stacking energy: -219.790 Base-Backbone interact. energy: -0.410 local terms energy: -246.309358 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 1.250000 Total energy: -763.946164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.946164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.746164 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.687 local terms energy: -203.080934 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -33.494 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -815.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.236928 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -198.121 Base-Backbone interact. energy: -2.409 local terms energy: -232.072425 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 1.350000 Total energy: -721.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811703 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -165.404 Base-Backbone interact. energy: 0.135 local terms energy: -200.986811 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -40.566 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1093.486251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.486251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.686251 (E_RNA) where: Base-Base interactions energy: -662.619 where: short stacking energy: -297.145 Base-Backbone interact. energy: -0.613 local terms energy: -293.454528 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -80.970 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 0.950000 Total energy: -1092.323781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.323781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.523781 (E_RNA) where: Base-Base interactions energy: -674.786 where: short stacking energy: -274.647 Base-Backbone interact. energy: -0.980 local terms energy: -279.757565 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 1.000000 Total energy: -1017.772040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.772040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.372040 (E_RNA) where: Base-Base interactions energy: -598.201 where: short stacking energy: -274.178 Base-Backbone interact. energy: -1.131 local terms energy: -287.039752 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -78.214 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1000.625031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.625031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.225031 (E_RNA) where: Base-Base interactions energy: -598.423 where: short stacking energy: -261.731 Base-Backbone interact. energy: -0.393 local terms energy: -270.409547 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -73.591 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1007.235899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.435899 (E_RNA) where: Base-Base interactions energy: -588.134 where: short stacking energy: -240.248 Base-Backbone interact. energy: -0.183 local terms energy: -282.118817 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 1.150000 Total energy: -952.164678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.164678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.164678 (E_RNA) where: Base-Base interactions energy: -567.393 where: short stacking energy: -244.684 Base-Backbone interact. energy: -1.056 local terms energy: -248.716161 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -71.063 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -922.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.522406 (E_RNA) where: Base-Base interactions energy: -554.347 where: short stacking energy: -226.311 Base-Backbone interact. energy: -1.329 local terms energy: -231.846593 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -63.159 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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -814.940704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.940704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.940704 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.643 local terms energy: -229.331175 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.236 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: 389 Temperature: 1.300000 Total energy: -776.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.135871 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -195.758 Base-Backbone interact. energy: -0.267 local terms energy: -210.582521 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -52.441 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -703.936545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536545 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -176.444 Base-Backbone interact. energy: 2.174 local terms energy: -211.494998 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -41.021 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1114.965632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.965632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.165632 (E_RNA) where: Base-Base interactions energy: -683.319 where: short stacking energy: -270.754 Base-Backbone interact. energy: -1.114 local terms energy: -293.732422 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 0.950000 Total energy: -1070.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.553576 (E_RNA) where: Base-Base interactions energy: -656.955 where: short stacking energy: -275.753 Base-Backbone interact. energy: -0.426 local terms energy: -280.172172 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -80.768 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1042.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.041051 (E_RNA) where: Base-Base interactions energy: -632.172 where: short stacking energy: -274.770 Base-Backbone interact. energy: -0.725 local terms energy: -273.143726 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 1.050000 Total energy: -994.292846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.292846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.292846 (E_RNA) where: Base-Base interactions energy: -589.050 where: short stacking energy: -260.518 Base-Backbone interact. energy: -1.266 local terms energy: -268.976883 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -81.970 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: 390 Temperature: 1.100000 Total energy: -950.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.751260 (E_RNA) where: Base-Base interactions energy: -568.530 where: short stacking energy: -249.378 Base-Backbone interact. energy: -0.209 local terms energy: -245.012702 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 1.150000 Total energy: -977.176828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.176828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.176828 (E_RNA) where: Base-Base interactions energy: -571.301 where: short stacking energy: -262.371 Base-Backbone interact. energy: -1.044 local terms energy: -269.832687 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -80.610 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -900.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.778957 (E_RNA) where: Base-Base interactions energy: -546.930 where: short stacking energy: -222.570 Base-Backbone interact. energy: -1.900 local terms energy: -216.949279 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -55.230 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -834.288762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.288762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.088762 (E_RNA) where: Base-Base interactions energy: -484.287 where: short stacking energy: -198.159 Base-Backbone interact. energy: -0.608 local terms energy: -216.194253 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -49.393 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -716.118573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.118573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718573 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.696 local terms energy: -220.604601 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -49.338 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: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -749.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.729907 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.259 local terms energy: -205.146315 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -39.055 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1104.096133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.096133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.096133 (E_RNA) where: Base-Base interactions energy: -671.693 where: short stacking energy: -276.953 Base-Backbone interact. energy: -1.328 local terms energy: -296.075203 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -75.640 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1059.926998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.126998 (E_RNA) where: Base-Base interactions energy: -628.534 where: short stacking energy: -267.116 Base-Backbone interact. energy: -1.198 local terms energy: -293.394836 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: -136.800 (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: 391 Temperature: 1.000000 Total energy: -1029.418025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.418025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.218025 (E_RNA) where: Base-Base interactions energy: -608.329 where: short stacking energy: -263.322 Base-Backbone interact. energy: -0.920 local terms energy: -286.968649 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -71.369 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: 391 Temperature: 1.050000 Total energy: -999.604362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.604362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.404362 (E_RNA) where: Base-Base interactions energy: -584.071 where: short stacking energy: -246.908 Base-Backbone interact. energy: -0.604 local terms energy: -281.729670 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -74.194 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: 391 Temperature: 1.100000 Total energy: -1011.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.236108 (E_RNA) where: Base-Base interactions energy: -603.770 where: short stacking energy: -263.351 Base-Backbone interact. energy: 0.344 local terms energy: -270.809673 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -72.200 Dist. restrs. and SS energy: -136.800 (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: 391 Temperature: 1.150000 Total energy: -985.014170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.014170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.614170 (E_RNA) where: Base-Base interactions energy: -579.644 where: short stacking energy: -249.892 Base-Backbone interact. energy: -1.134 local terms energy: -272.835887 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -81.361 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -935.774083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.774083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.974083 (E_RNA) where: Base-Base interactions energy: -547.928 where: short stacking energy: -232.759 Base-Backbone interact. energy: -1.081 local terms energy: -249.964622 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: -136.800 (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: 391 Temperature: 1.250000 Total energy: -832.961327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.961327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.961327 (E_RNA) where: Base-Base interactions energy: -482.142 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.586 local terms energy: -215.232983 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -47.159 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -726.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.299384 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -193.381 Base-Backbone interact. energy: -1.376 local terms energy: -208.999549 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.600 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -712.771237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.771237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371237 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -171.424 Base-Backbone interact. energy: -1.017 local terms energy: -200.188454 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -38.455 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1102.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.573378 (E_RNA) where: Base-Base interactions energy: -673.159 where: short stacking energy: -278.181 Base-Backbone interact. energy: -1.730 local terms energy: -290.684608 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -136.800 (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: 392 Temperature: 0.950000 Total energy: -1049.195879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.195879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.195879 (E_RNA) where: Base-Base interactions energy: -619.772 where: short stacking energy: -283.037 Base-Backbone interact. energy: -0.791 local terms energy: -293.632914 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -86.946 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: 392 Temperature: 1.000000 Total energy: -1035.655559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.655559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.255559 (E_RNA) where: Base-Base interactions energy: -621.536 where: short stacking energy: -265.275 Base-Backbone interact. energy: -0.855 local terms energy: -281.864214 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -74.246 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1010.722551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.722551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.722551 (E_RNA) where: Base-Base interactions energy: -615.819 where: short stacking energy: -264.151 Base-Backbone interact. energy: -1.652 local terms energy: -258.251354 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -76.672 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -987.576307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.576307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.776307 (E_RNA) where: Base-Base interactions energy: -583.673 where: short stacking energy: -258.087 Base-Backbone interact. energy: -0.235 local terms energy: -266.868217 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: -136.800 (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: 392 Temperature: 1.150000 Total energy: -965.199501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.199501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.799501 (E_RNA) where: Base-Base interactions energy: -580.219 where: short stacking energy: -240.686 Base-Backbone interact. energy: -0.999 local terms energy: -252.582093 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -65.041 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -935.535265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.535265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.735265 (E_RNA) where: Base-Base interactions energy: -564.176 where: short stacking energy: -237.454 Base-Backbone interact. energy: 0.743 local terms energy: -235.302238 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: -136.800 (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: 392 Temperature: 1.250000 Total energy: -825.233834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.233834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.233834 (E_RNA) where: Base-Base interactions energy: -466.817 where: short stacking energy: -205.752 Base-Backbone interact. energy: -0.670 local terms energy: -222.746821 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -59.079 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: 392 Temperature: 1.300000 Total energy: -710.890431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.890431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090431 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.487 local terms energy: -206.282963 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -37.696 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -710.213732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.213732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213732 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.958 local terms energy: -210.492238 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -42.110 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1093.836002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.836002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.036002 (E_RNA) where: Base-Base interactions energy: -646.129 where: short stacking energy: -283.574 Base-Backbone interact. energy: -2.018 local terms energy: -308.889212 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: -136.800 (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: 393 Temperature: 0.950000 Total energy: -1070.974499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.174499 (E_RNA) where: Base-Base interactions energy: -646.774 where: short stacking energy: -273.658 Base-Backbone interact. energy: -1.672 local terms energy: -285.728109 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -80.876 Dist. restrs. and SS energy: -136.800 (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: 393 Temperature: 1.000000 Total energy: -1023.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.593706 (E_RNA) where: Base-Base interactions energy: -599.848 where: short stacking energy: -260.495 Base-Backbone interact. energy: -0.632 local terms energy: -286.113197 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -71.717 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1026.795996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.795996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.795996 (E_RNA) where: Base-Base interactions energy: -610.558 where: short stacking energy: -271.258 Base-Backbone interact. energy: -0.714 local terms energy: -280.524269 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -79.945 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: 393 Temperature: 1.100000 Total energy: -986.380308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.380308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.580308 (E_RNA) where: Base-Base interactions energy: -573.108 where: short stacking energy: -243.944 Base-Backbone interact. energy: -1.896 local terms energy: -274.576404 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -80.542 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -952.292251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.292251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.492251 (E_RNA) where: Base-Base interactions energy: -568.152 where: short stacking energy: -244.986 Base-Backbone interact. energy: -0.481 local terms energy: -246.859913 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: -136.800 (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: 393 Temperature: 1.200000 Total energy: -916.549448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.549448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949448 (E_RNA) where: Base-Base interactions energy: -555.263 where: short stacking energy: -232.660 Base-Backbone interact. energy: -1.780 local terms energy: -229.906443 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -61.080 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -834.487222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.487222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.287222 (E_RNA) where: Base-Base interactions energy: -476.847 where: short stacking energy: -211.266 Base-Backbone interact. energy: -3.041 local terms energy: -221.399295 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.631 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -733.241871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.241871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.041871 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -191.518 Base-Backbone interact. energy: 0.039 local terms energy: -211.929692 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -55.269 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -706.177583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.177583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777583 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -169.331 Base-Backbone interact. energy: -1.238 local terms energy: -196.292497 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -32.324 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1083.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.613319 (E_RNA) where: Base-Base interactions energy: -655.152 where: short stacking energy: -292.629 Base-Backbone interact. energy: -0.484 local terms energy: -294.978119 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -81.813 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1088.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.438253 (E_RNA) where: Base-Base interactions energy: -672.505 where: short stacking energy: -276.677 Base-Backbone interact. energy: -1.196 local terms energy: -277.737309 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -79.195 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1061.919120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.719120 (E_RNA) where: Base-Base interactions energy: -656.313 where: short stacking energy: -290.777 Base-Backbone interact. energy: -0.195 local terms energy: -272.211477 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -83.591 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1023.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.504490 (E_RNA) where: Base-Base interactions energy: -611.737 where: short stacking energy: -270.451 Base-Backbone interact. energy: -2.937 local terms energy: -271.830495 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: -136.800 (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: 394 Temperature: 1.100000 Total energy: -973.866474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.866474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.666474 (E_RNA) where: Base-Base interactions energy: -595.557 where: short stacking energy: -254.639 Base-Backbone interact. energy: -0.680 local terms energy: -244.429318 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -73.287 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -929.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.574315 (E_RNA) where: Base-Base interactions energy: -536.745 where: short stacking energy: -237.393 Base-Backbone interact. energy: -0.083 local terms energy: -255.746250 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -63.410 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -925.482839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.482839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.482839 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -227.308 Base-Backbone interact. energy: 0.812 local terms energy: -241.834662 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -71.983 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -841.126481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.126481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.726481 (E_RNA) where: Base-Base interactions energy: -470.470 where: short stacking energy: -209.487 Base-Backbone interact. energy: 0.298 local terms energy: -239.554490 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -54.447 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -761.968257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.968257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.368257 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -192.141 Base-Backbone interact. energy: -0.052 local terms energy: -215.615833 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -48.573 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -746.797061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.397061 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -186.729 Base-Backbone interact. energy: -1.645 local terms energy: -227.003978 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -38.697 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1071.116885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.116885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.316885 (E_RNA) where: Base-Base interactions energy: -642.186 where: short stacking energy: -290.533 Base-Backbone interact. energy: 1.355 local terms energy: -293.486188 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -88.883 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 0.950000 Total energy: -1102.108293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.108293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.108293 (E_RNA) where: Base-Base interactions energy: -684.487 where: short stacking energy: -279.937 Base-Backbone interact. energy: -1.599 local terms energy: -281.022281 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -80.357 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: 395 Temperature: 1.000000 Total energy: -1021.860633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.860633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.060633 (E_RNA) where: Base-Base interactions energy: -612.554 where: short stacking energy: -268.458 Base-Backbone interact. energy: -0.950 local terms energy: -271.556926 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.050000 Total energy: -1000.115842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.115842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.315842 (E_RNA) where: Base-Base interactions energy: -588.023 where: short stacking energy: -243.775 Base-Backbone interact. energy: -0.846 local terms energy: -274.446717 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.100000 Total energy: -1008.275045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.275045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.475045 (E_RNA) where: Base-Base interactions energy: -598.382 where: short stacking energy: -252.258 Base-Backbone interact. energy: -1.367 local terms energy: -271.726175 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.150000 Total energy: -953.761569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.761569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.561569 (E_RNA) where: Base-Base interactions energy: -566.793 where: short stacking energy: -248.192 Base-Backbone interact. energy: -1.109 local terms energy: -252.659124 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -68.310 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: 395 Temperature: 1.200000 Total energy: -922.575576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.575576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.175576 (E_RNA) where: Base-Base interactions energy: -534.748 where: short stacking energy: -227.420 Base-Backbone interact. energy: 1.053 local terms energy: -257.481256 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -65.862 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -834.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.312484 (E_RNA) where: Base-Base interactions energy: -475.194 where: short stacking energy: -212.487 Base-Backbone interact. energy: -1.608 local terms energy: -222.510891 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -57.237 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: 395 Temperature: 1.300000 Total energy: -746.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.211033 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.557 local terms energy: -229.336839 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -55.327 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -724.907149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.907149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307149 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.774 local terms energy: -197.813806 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -30.726 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1104.395517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.395517 (E_RNA) where: Base-Base interactions energy: -678.215 where: short stacking energy: -282.014 Base-Backbone interact. energy: -1.307 local terms energy: -289.873933 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -75.267 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: 396 Temperature: 0.950000 Total energy: -1065.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.916402 (E_RNA) where: Base-Base interactions energy: -634.901 where: short stacking energy: -262.843 Base-Backbone interact. energy: -0.748 local terms energy: -293.267456 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -77.451 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: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1034.841168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.841168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.841168 (E_RNA) where: Base-Base interactions energy: -618.377 where: short stacking energy: -270.800 Base-Backbone interact. energy: -0.193 local terms energy: -281.270957 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -73.037 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: 396 Temperature: 1.050000 Total energy: -1014.495817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.495817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.695817 (E_RNA) where: Base-Base interactions energy: -595.649 where: short stacking energy: -265.587 Base-Backbone interact. energy: -0.348 local terms energy: -281.698420 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.100000 Total energy: -1018.600695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.600695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.600695 (E_RNA) where: Base-Base interactions energy: -604.038 where: short stacking energy: -265.089 Base-Backbone interact. energy: -0.235 local terms energy: -279.328190 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -78.129 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -965.012669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.012669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.812669 (E_RNA) where: Base-Base interactions energy: -567.998 where: short stacking energy: -256.370 Base-Backbone interact. energy: -0.074 local terms energy: -263.741300 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -70.864 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: 396 Temperature: 1.200000 Total energy: -900.089726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.089726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.289726 (E_RNA) where: Base-Base interactions energy: -535.266 where: short stacking energy: -231.350 Base-Backbone interact. energy: 0.700 local terms energy: -228.724066 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.250000 Total energy: -843.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.473460 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -203.355 Base-Backbone interact. energy: -1.883 local terms energy: -225.873889 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -54.306 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -760.639051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.239052 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -183.097 Base-Backbone interact. energy: -1.115 local terms energy: -222.135425 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -39.927 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -703.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722850 (E_RNA) where: Base-Base interactions energy: -381.518 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.871 local terms energy: -204.334025 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -46.802 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1109.642579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.642579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.242579 (E_RNA) where: Base-Base interactions energy: -693.736 where: short stacking energy: -272.228 Base-Backbone interact. energy: -0.535 local terms energy: -283.971530 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -72.577 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1057.801992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.801992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.801992 (E_RNA) where: Base-Base interactions energy: -644.056 where: short stacking energy: -270.179 Base-Backbone interact. energy: -0.747 local terms energy: -277.998873 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -79.464 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: 397 Temperature: 1.000000 Total energy: -1032.024256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.024256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.024256 (E_RNA) where: Base-Base interactions energy: -617.211 where: short stacking energy: -272.659 Base-Backbone interact. energy: -0.844 local terms energy: -278.970214 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -83.340 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1016.958795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.958795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.558795 (E_RNA) where: Base-Base interactions energy: -598.734 where: short stacking energy: -277.829 Base-Backbone interact. energy: -0.932 local terms energy: -285.893399 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -84.519 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -969.050119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.050119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.050119 (E_RNA) where: Base-Base interactions energy: -569.488 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.755 local terms energy: -263.806935 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -67.827 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -930.138214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.138214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.338214 (E_RNA) where: Base-Base interactions energy: -548.586 where: short stacking energy: -222.313 Base-Backbone interact. energy: -1.936 local terms energy: -242.816819 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -136.800 (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: 397 Temperature: 1.200000 Total energy: -891.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.788492 (E_RNA) where: Base-Base interactions energy: -517.873 where: short stacking energy: -220.373 Base-Backbone interact. energy: -0.228 local terms energy: -238.687827 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -64.804 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -856.509725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.309725 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -218.094 Base-Backbone interact. energy: -1.065 local terms energy: -241.868325 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -61.926 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -723.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225406 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.694 local terms energy: -216.778242 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -41.499 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -699.102918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702918 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -166.832 Base-Backbone interact. energy: -1.179 local terms energy: -200.641568 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -30.338 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1118.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.720506 (E_RNA) where: Base-Base interactions energy: -685.989 where: short stacking energy: -277.246 Base-Backbone interact. energy: 0.241 local terms energy: -295.973345 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -77.507 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1077.162944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.162944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.362944 (E_RNA) where: Base-Base interactions energy: -652.855 where: short stacking energy: -284.732 Base-Backbone interact. energy: -0.666 local terms energy: -286.841909 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -78.953 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.000000 Total energy: -1040.518622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.518622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.718622 (E_RNA) where: Base-Base interactions energy: -626.633 where: short stacking energy: -273.713 Base-Backbone interact. energy: -1.447 local terms energy: -275.638935 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.050000 Total energy: -1012.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.783822 (E_RNA) where: Base-Base interactions energy: -601.043 where: short stacking energy: -263.685 Base-Backbone interact. energy: -0.357 local terms energy: -274.384613 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -83.125 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -966.461876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.461876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.661876 (E_RNA) where: Base-Base interactions energy: -574.578 where: short stacking energy: -234.542 Base-Backbone interact. energy: -0.265 local terms energy: -254.818963 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.150000 Total energy: -958.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.715898 (E_RNA) where: Base-Base interactions energy: -586.548 where: short stacking energy: -247.323 Base-Backbone interact. energy: 0.285 local terms energy: -240.452052 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -61.683 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -845.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.972059 (E_RNA) where: Base-Base interactions energy: -491.080 where: short stacking energy: -216.282 Base-Backbone interact. energy: -2.866 local terms energy: -217.026434 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -58.745 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: 398 Temperature: 1.250000 Total energy: -864.628401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.628401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.628401 (E_RNA) where: Base-Base interactions energy: -505.999 where: short stacking energy: -219.179 Base-Backbone interact. energy: 1.491 local terms energy: -225.120840 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -56.496 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -705.011529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.011529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411529 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -165.068 Base-Backbone interact. energy: 0.724 local terms energy: -208.323818 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -42.280 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -722.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994074 (E_RNA) where: Base-Base interactions energy: -388.903 where: short stacking energy: -166.958 Base-Backbone interact. energy: -1.182 local terms energy: -211.909456 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.413 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1087.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.310142 (E_RNA) where: Base-Base interactions energy: -668.599 where: short stacking energy: -267.513 Base-Backbone interact. energy: -1.064 local terms energy: -280.647094 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -69.944 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1070.326775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.326775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.126775 (E_RNA) where: Base-Base interactions energy: -653.989 where: short stacking energy: -296.751 Base-Backbone interact. energy: -1.146 local terms energy: -281.991513 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -82.543 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1034.832584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.832584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.832584 (E_RNA) where: Base-Base interactions energy: -606.582 where: short stacking energy: -255.112 Base-Backbone interact. energy: -0.597 local terms energy: -292.654199 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -81.290 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1014.460314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.460314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.460314 (E_RNA) where: Base-Base interactions energy: -596.047 where: short stacking energy: -270.543 Base-Backbone interact. energy: -0.007 local terms energy: -283.405882 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -78.213 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: 399 Temperature: 1.100000 Total energy: -964.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.271209 (E_RNA) where: Base-Base interactions energy: -572.998 where: short stacking energy: -245.568 Base-Backbone interact. energy: 1.257 local terms energy: -261.529777 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -69.080 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: 399 Temperature: 1.150000 Total energy: -938.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.327259 (E_RNA) where: Base-Base interactions energy: -552.204 where: short stacking energy: -238.292 Base-Backbone interact. energy: -2.354 local terms energy: -250.768729 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -63.661 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: 399 Temperature: 1.200000 Total energy: -848.769228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.769228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.969228 (E_RNA) where: Base-Base interactions energy: -485.175 where: short stacking energy: -202.532 Base-Backbone interact. energy: 0.184 local terms energy: -226.978212 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: -136.800 (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: 399 Temperature: 1.250000 Total energy: -871.477539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.477539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.277539 (E_RNA) where: Base-Base interactions energy: -509.462 where: short stacking energy: -222.440 Base-Backbone interact. energy: -1.021 local terms energy: -227.793939 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -53.276 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -738.344402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.344402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144402 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -169.129 Base-Backbone interact. energy: 1.343 local terms energy: -228.178066 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -37.064 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -711.401049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.401049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601049 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -180.056 Base-Backbone interact. energy: 0.528 local terms energy: -190.517688 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -40.987 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1077.149442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.149442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.149442 (E_RNA) where: Base-Base interactions energy: -650.516 where: short stacking energy: -290.848 Base-Backbone interact. energy: -1.096 local terms energy: -290.537512 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -74.732 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: 400 Temperature: 0.950000 Total energy: -1094.063354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.063354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.263354 (E_RNA) where: Base-Base interactions energy: -665.017 where: short stacking energy: -256.066 Base-Backbone interact. energy: -3.013 local terms energy: -289.233056 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: -136.800 (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: 400 Temperature: 1.000000 Total energy: -1018.969957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.969957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.969957 (E_RNA) where: Base-Base interactions energy: -610.173 where: short stacking energy: -262.870 Base-Backbone interact. energy: -1.427 local terms energy: -272.369427 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -75.893 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1017.645438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.645438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.645438 (E_RNA) where: Base-Base interactions energy: -589.396 where: short stacking energy: -261.283 Base-Backbone interact. energy: -0.655 local terms energy: -292.593822 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -83.101 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: 400 Temperature: 1.100000 Total energy: -986.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.409670 (E_RNA) where: Base-Base interactions energy: -566.950 where: short stacking energy: -249.902 Base-Backbone interact. energy: -1.611 local terms energy: -286.849367 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -75.054 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: 400 Temperature: 1.150000 Total energy: -932.447179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.447179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.047179 (E_RNA) where: Base-Base interactions energy: -551.786 where: short stacking energy: -239.896 Base-Backbone interact. energy: 0.059 local terms energy: -249.320035 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -64.421 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -897.412981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.412981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.412981 (E_RNA) where: Base-Base interactions energy: -527.081 where: short stacking energy: -233.030 Base-Backbone interact. energy: -0.946 local terms energy: -234.385694 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -60.018 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -829.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.261309 (E_RNA) where: Base-Base interactions energy: -460.180 where: short stacking energy: -185.295 Base-Backbone interact. energy: 2.698 local terms energy: -236.779813 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -50.891 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: 400 Temperature: 1.300000 Total energy: -705.789787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.789787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989787 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -169.775 Base-Backbone interact. energy: -1.334 local terms energy: -203.715725 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -40.678 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -680.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.231962 (E_RNA) where: Base-Base interactions energy: -354.216 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.753 local terms energy: -205.262370 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -28.586 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1083.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.361274 (E_RNA) where: Base-Base interactions energy: -647.627 where: short stacking energy: -282.291 Base-Backbone interact. energy: -2.893 local terms energy: -297.840884 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -81.771 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: 401 Temperature: 0.950000 Total energy: -1049.728107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.728107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.928107 (E_RNA) where: Base-Base interactions energy: -621.894 where: short stacking energy: -272.258 Base-Backbone interact. energy: -1.502 local terms energy: -289.531746 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -81.341 Dist. restrs. and SS energy: -136.800 (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: 401 Temperature: 1.000000 Total energy: -1060.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.122964 (E_RNA) where: Base-Base interactions energy: -653.911 where: short stacking energy: -270.274 Base-Backbone interact. energy: -1.516 local terms energy: -268.696254 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -76.927 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1018.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.072385 (E_RNA) where: Base-Base interactions energy: -605.547 where: short stacking energy: -256.881 Base-Backbone interact. energy: -1.225 local terms energy: -278.300026 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -78.636 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: 401 Temperature: 1.100000 Total energy: -977.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.338524 (E_RNA) where: Base-Base interactions energy: -577.222 where: short stacking energy: -239.328 Base-Backbone interact. energy: -1.296 local terms energy: -267.820073 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -74.324 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: 401 Temperature: 1.150000 Total energy: -924.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.070492 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -236.920 Base-Backbone interact. energy: -0.991 local terms energy: -245.228163 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -69.928 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -884.083011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.083011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.283011 (E_RNA) where: Base-Base interactions energy: -522.407 where: short stacking energy: -221.893 Base-Backbone interact. energy: 1.150 local terms energy: -235.025956 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -67.459 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -825.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.492918 (E_RNA) where: Base-Base interactions energy: -478.162 where: short stacking energy: -202.259 Base-Backbone interact. energy: -1.679 local terms energy: -212.651893 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -53.639 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -705.248839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.248839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448839 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -175.070 Base-Backbone interact. energy: 4.790 local terms energy: -190.855511 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -42.456 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -721.119392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.119392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119392 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -188.318 Base-Backbone interact. energy: -0.384 local terms energy: -211.888559 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.098 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1078.977645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.977645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.177645 (E_RNA) where: Base-Base interactions energy: -650.013 where: short stacking energy: -263.928 Base-Backbone interact. energy: -1.224 local terms energy: -290.941504 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: -136.800 (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: 402 Temperature: 0.950000 Total energy: -1068.033206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.033206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.033206 (E_RNA) where: Base-Base interactions energy: -637.004 where: short stacking energy: -280.938 Base-Backbone interact. energy: -0.830 local terms energy: -295.198259 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -79.874 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1052.585325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.585325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.585325 (E_RNA) where: Base-Base interactions energy: -632.356 where: short stacking energy: -295.395 Base-Backbone interact. energy: -0.405 local terms energy: -284.824842 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -87.435 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1037.659297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.659297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.859297 (E_RNA) where: Base-Base interactions energy: -619.194 where: short stacking energy: -253.535 Base-Backbone interact. energy: -1.484 local terms energy: -280.181841 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: -136.800 (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: 402 Temperature: 1.100000 Total energy: -990.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.888010 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -260.984 Base-Backbone interact. energy: -0.247 local terms energy: -279.059070 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -80.449 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: 402 Temperature: 1.150000 Total energy: -890.150476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.150476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.150476 (E_RNA) where: Base-Base interactions energy: -509.060 where: short stacking energy: -215.713 Base-Backbone interact. energy: -1.487 local terms energy: -244.603217 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -56.963 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -895.646690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.646690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.046690 (E_RNA) where: Base-Base interactions energy: -520.920 where: short stacking energy: -230.967 Base-Backbone interact. energy: -1.558 local terms energy: -243.568802 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -67.102 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -819.251207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.251207 (E_RNA) where: Base-Base interactions energy: -467.786 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.866 local terms energy: -215.598669 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -53.991 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -704.155506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.155506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955506 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.493 local terms energy: -230.248002 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -38.707 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -706.341783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.341783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941783 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -190.099 Base-Backbone interact. energy: -0.270 local terms energy: -184.318896 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -44.957 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1083.499077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.499077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.699077 (E_RNA) where: Base-Base interactions energy: -658.062 where: short stacking energy: -289.530 Base-Backbone interact. energy: -0.279 local terms energy: -288.358040 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -78.146 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1061.172103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.172103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.772103 (E_RNA) where: Base-Base interactions energy: -638.073 where: short stacking energy: -293.744 Base-Backbone interact. energy: -0.783 local terms energy: -290.915266 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -94.450 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1056.439641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.439641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.439641 (E_RNA) where: Base-Base interactions energy: -636.301 where: short stacking energy: -268.589 Base-Backbone interact. energy: -0.879 local terms energy: -284.259010 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -82.403 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: 403 Temperature: 1.050000 Total energy: -1045.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.852688 (E_RNA) where: Base-Base interactions energy: -646.011 where: short stacking energy: -269.793 Base-Backbone interact. energy: -1.284 local terms energy: -263.557893 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -77.605 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: 403 Temperature: 1.100000 Total energy: -955.791097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.791097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.991097 (E_RNA) where: Base-Base interactions energy: -555.598 where: short stacking energy: -230.967 Base-Backbone interact. energy: 0.570 local terms energy: -263.963582 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.150000 Total energy: -891.801558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.801558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.001559 (E_RNA) where: Base-Base interactions energy: -500.154 where: short stacking energy: -226.914 Base-Backbone interact. energy: -1.125 local terms energy: -253.722829 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.200000 Total energy: -879.509456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.509456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.509456 (E_RNA) where: Base-Base interactions energy: -528.043 where: short stacking energy: -204.484 Base-Backbone interact. energy: 0.630 local terms energy: -217.096000 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -57.757 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -851.334159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.334159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.934159 (E_RNA) where: Base-Base interactions energy: -483.796 where: short stacking energy: -207.662 Base-Backbone interact. energy: 0.087 local terms energy: -236.224622 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -59.425 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -730.967506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.967506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567506 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -189.023 Base-Backbone interact. energy: 1.419 local terms energy: -214.967229 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -41.754 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -671.660250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.660250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860250 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -166.101 Base-Backbone interact. energy: -1.187 local terms energy: -184.131171 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -33.365 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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1087.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.173637 (E_RNA) where: Base-Base interactions energy: -668.512 where: short stacking energy: -300.067 Base-Backbone interact. energy: -1.570 local terms energy: -282.091981 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -84.114 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1075.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.430700 (E_RNA) where: Base-Base interactions energy: -632.310 where: short stacking energy: -284.408 Base-Backbone interact. energy: -0.196 local terms energy: -307.925329 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -88.788 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: 404 Temperature: 1.000000 Total energy: -1050.501196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.501196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.501196 (E_RNA) where: Base-Base interactions energy: -643.787 where: short stacking energy: -278.886 Base-Backbone interact. energy: -1.471 local terms energy: -270.243174 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -74.467 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1054.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.065909 (E_RNA) where: Base-Base interactions energy: -648.629 where: short stacking energy: -247.931 Base-Backbone interact. energy: -1.541 local terms energy: -268.895236 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -71.878 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -947.382070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.382070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.182070 (E_RNA) where: Base-Base interactions energy: -572.732 where: short stacking energy: -231.937 Base-Backbone interact. energy: -0.790 local terms energy: -240.659938 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.387 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -908.675418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.675418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.875418 (E_RNA) where: Base-Base interactions energy: -532.492 where: short stacking energy: -226.942 Base-Backbone interact. energy: -0.917 local terms energy: -238.466905 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: -136.800 (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: 404 Temperature: 1.200000 Total energy: -820.662784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.462784 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -190.409 Base-Backbone interact. energy: 0.837 local terms energy: -228.877910 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -828.020070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.020070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.820070 (E_RNA) where: Base-Base interactions energy: -469.654 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.816 local terms energy: -224.349520 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -45.649 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -700.189719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.189719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389719 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.268 local terms energy: -207.025368 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -30.935 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -704.031760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.031760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831760 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -165.652 Base-Backbone interact. energy: -1.186 local terms energy: -186.800014 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -37.877 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1083.393811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.393811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.593811 (E_RNA) where: Base-Base interactions energy: -653.332 where: short stacking energy: -290.122 Base-Backbone interact. energy: -1.932 local terms energy: -291.330305 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -86.234 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 0.950000 Total energy: -1051.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.854413 (E_RNA) where: Base-Base interactions energy: -626.222 where: short stacking energy: -286.608 Base-Backbone interact. energy: -0.307 local terms energy: -290.325742 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -80.723 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: 405 Temperature: 1.000000 Total energy: -1068.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.778298 (E_RNA) where: Base-Base interactions energy: -651.682 where: short stacking energy: -308.858 Base-Backbone interact. energy: -0.495 local terms energy: -281.601191 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -85.876 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: 405 Temperature: 1.050000 Total energy: -1012.164348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.164348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.164348 (E_RNA) where: Base-Base interactions energy: -594.352 where: short stacking energy: -248.496 Base-Backbone interact. energy: -1.232 local terms energy: -281.579942 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -73.488 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: 405 Temperature: 1.100000 Total energy: -953.029339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.029339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.829339 (E_RNA) where: Base-Base interactions energy: -575.547 where: short stacking energy: -233.739 Base-Backbone interact. energy: 0.182 local terms energy: -244.463706 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -73.765 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -905.468443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.468443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.668443 (E_RNA) where: Base-Base interactions energy: -511.967 where: short stacking energy: -217.722 Base-Backbone interact. energy: -0.551 local terms energy: -256.150818 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 1.200000 Total energy: -814.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.217080 (E_RNA) where: Base-Base interactions energy: -455.809 where: short stacking energy: -209.491 Base-Backbone interact. energy: -1.280 local terms energy: -233.128599 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -60.776 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -827.447917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.447917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.247917 (E_RNA) where: Base-Base interactions energy: -479.416 where: short stacking energy: -197.195 Base-Backbone interact. energy: -0.447 local terms energy: -214.384357 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -53.537 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -688.909906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.909906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509906 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.067 local terms energy: -200.127676 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -32.345 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -730.635321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.635321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835321 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -188.031 Base-Backbone interact. energy: 2.493 local terms energy: -211.570380 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -44.725 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1087.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.057597 (E_RNA) where: Base-Base interactions energy: -651.331 where: short stacking energy: -285.367 Base-Backbone interact. energy: -0.847 local terms energy: -299.879198 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -86.921 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1052.727569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.727569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.927569 (E_RNA) where: Base-Base interactions energy: -618.968 where: short stacking energy: -295.176 Base-Backbone interact. energy: 0.237 local terms energy: -297.196613 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -92.606 Dist. restrs. and SS energy: -136.800 (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: 406 Temperature: 1.000000 Total energy: -1051.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.427499 (E_RNA) where: Base-Base interactions energy: -634.109 where: short stacking energy: -286.966 Base-Backbone interact. energy: -2.388 local terms energy: -283.930104 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -90.742 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: 406 Temperature: 1.050000 Total energy: -1037.785520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.785520 (E_RNA) where: Base-Base interactions energy: -612.321 where: short stacking energy: -249.109 Base-Backbone interact. energy: -2.469 local terms energy: -287.995375 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -74.244 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: 406 Temperature: 1.100000 Total energy: -956.961904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.961904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.761904 (E_RNA) where: Base-Base interactions energy: -572.669 where: short stacking energy: -227.484 Base-Backbone interact. energy: -2.009 local terms energy: -249.083491 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -59.697 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -890.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.416828 (E_RNA) where: Base-Base interactions energy: -498.135 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.615 local terms energy: -256.667258 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -57.900 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -866.565784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.565784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.565784 (E_RNA) where: Base-Base interactions energy: -506.312 where: short stacking energy: -212.070 Base-Backbone interact. energy: -0.135 local terms energy: -225.118807 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -60.671 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -826.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.517983 (E_RNA) where: Base-Base interactions energy: -469.065 where: short stacking energy: -204.157 Base-Backbone interact. energy: -1.648 local terms energy: -229.805516 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -54.723 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -751.801484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.801484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.601484 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -182.031 Base-Backbone interact. energy: -0.152 local terms energy: -202.049094 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -45.252 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -677.837603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.837603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637603 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -154.887 Base-Backbone interact. energy: 0.879 local terms energy: -204.616081 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -31.550 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1077.464069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.464069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.264069 (E_RNA) where: Base-Base interactions energy: -647.784 where: short stacking energy: -270.167 Base-Backbone interact. energy: -1.035 local terms energy: -295.444833 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -82.555 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: 407 Temperature: 0.950000 Total energy: -1072.969012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.969012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.969012 (E_RNA) where: Base-Base interactions energy: -645.421 where: short stacking energy: -290.292 Base-Backbone interact. energy: -0.477 local terms energy: -292.071441 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -88.299 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1034.630386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.630386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.630386 (E_RNA) where: Base-Base interactions energy: -616.981 where: short stacking energy: -270.953 Base-Backbone interact. energy: -0.803 local terms energy: -281.846019 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -78.966 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: 407 Temperature: 1.050000 Total energy: -1035.071997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.071997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.071997 (E_RNA) where: Base-Base interactions energy: -626.977 where: short stacking energy: -258.773 Base-Backbone interact. energy: -2.474 local terms energy: -270.620703 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -73.629 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: 407 Temperature: 1.100000 Total energy: -973.122511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.122511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.922511 (E_RNA) where: Base-Base interactions energy: -590.073 where: short stacking energy: -242.398 Base-Backbone interact. energy: 1.859 local terms energy: -251.708661 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -62.214 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -891.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.500004 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -229.926 Base-Backbone interact. energy: 2.107 local terms energy: -242.749393 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -60.729 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -885.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.417750 (E_RNA) where: Base-Base interactions energy: -520.104 where: short stacking energy: -215.569 Base-Backbone interact. energy: -0.617 local terms energy: -231.696998 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -56.969 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -787.442469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.442469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.042469 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -195.676 Base-Backbone interact. energy: 0.042 local terms energy: -214.243197 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -48.002 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -756.076254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.076254 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -197.764 Base-Backbone interact. energy: -1.051 local terms energy: -210.497355 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -52.632 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: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -672.775573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.775573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575573 (E_RNA) where: Base-Base interactions energy: -354.517 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.935 local terms energy: -193.122647 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -31.507 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1100.985226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.985226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.585226 (E_RNA) where: Base-Base interactions energy: -672.025 where: short stacking energy: -268.962 Base-Backbone interact. energy: 0.240 local terms energy: -297.799746 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -70.507 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -81.245 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1069.843289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.843289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.043289 (E_RNA) where: Base-Base interactions energy: -644.571 where: short stacking energy: -293.411 Base-Backbone interact. energy: -0.804 local terms energy: -287.668516 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: -136.800 (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: 408 Temperature: 1.000000 Total energy: -1068.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.538615 (E_RNA) where: Base-Base interactions energy: -646.278 where: short stacking energy: -281.744 Base-Backbone interact. energy: 1.129 local terms energy: -286.389715 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -136.800 (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: 408 Temperature: 1.050000 Total energy: -1016.820018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.820018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.820018 (E_RNA) where: Base-Base interactions energy: -593.370 where: short stacking energy: -249.057 Base-Backbone interact. energy: 0.249 local terms energy: -288.698919 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -78.841 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: 408 Temperature: 1.100000 Total energy: -982.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.974240 (E_RNA) where: Base-Base interactions energy: -584.476 where: short stacking energy: -239.057 Base-Backbone interact. energy: -0.946 local terms energy: -265.552956 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -69.743 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: 408 Temperature: 1.150000 Total energy: -886.005597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.005597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.205597 (E_RNA) where: Base-Base interactions energy: -494.443 where: short stacking energy: -215.587 Base-Backbone interact. energy: 0.051 local terms energy: -254.813051 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -64.242 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -830.132612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.132612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.332612 (E_RNA) where: Base-Base interactions energy: -466.532 where: short stacking energy: -213.818 Base-Backbone interact. energy: -0.713 local terms energy: -235.087441 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -54.004 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -815.167331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.167331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.367331 (E_RNA) where: Base-Base interactions energy: -458.484 where: short stacking energy: -212.194 Base-Backbone interact. energy: -1.196 local terms energy: -227.687772 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -53.565 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -755.574473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.574473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.574473 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -192.612 Base-Backbone interact. energy: -1.256 local terms energy: -187.508707 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -37.571 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -682.913796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.913796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913796 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -158.491 Base-Backbone interact. energy: 6.295 local terms energy: -193.244199 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -37.225 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1087.567179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.567179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.767179 (E_RNA) where: Base-Base interactions energy: -646.885 where: short stacking energy: -295.340 Base-Backbone interact. energy: -0.851 local terms energy: -303.031535 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -44.939 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1061.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.227776 (E_RNA) where: Base-Base interactions energy: -652.542 where: short stacking energy: -265.841 Base-Backbone interact. energy: -1.277 local terms energy: -274.408561 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -67.054 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1054.207927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.207927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.407927 (E_RNA) where: Base-Base interactions energy: -643.307 where: short stacking energy: -278.717 Base-Backbone interact. energy: -1.889 local terms energy: -272.212338 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.050000 Total energy: -1015.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.115142 (E_RNA) where: Base-Base interactions energy: -598.912 where: short stacking energy: -267.385 Base-Backbone interact. energy: -0.610 local terms energy: -280.593658 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -87.470 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: 409 Temperature: 1.100000 Total energy: -990.303520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.303520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.503520 (E_RNA) where: Base-Base interactions energy: -601.756 where: short stacking energy: -253.602 Base-Backbone interact. energy: 0.340 local terms energy: -252.086984 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.150000 Total energy: -902.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.966504 (E_RNA) where: Base-Base interactions energy: -511.037 where: short stacking energy: -210.233 Base-Backbone interact. energy: -1.562 local terms energy: -253.367143 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.200000 Total energy: -834.308530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108530 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -213.266 Base-Backbone interact. energy: -0.142 local terms energy: -247.531607 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -60.281 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -822.318817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.318817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.318817 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -208.185 Base-Backbone interact. energy: -0.605 local terms energy: -241.541688 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -52.432 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -851.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.610324 (E_RNA) where: Base-Base interactions energy: -484.043 where: short stacking energy: -198.082 Base-Backbone interact. energy: 0.636 local terms energy: -231.203493 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.350000 Total energy: -679.749501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349501 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -169.573 Base-Backbone interact. energy: 0.737 local terms energy: -191.875737 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -40.601 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1087.283337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.283337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.283337 (E_RNA) where: Base-Base interactions energy: -639.582 where: short stacking energy: -288.327 Base-Backbone interact. energy: 0.293 local terms energy: -312.994239 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -86.406 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: 410 Temperature: 0.950000 Total energy: -1073.025456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.025456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.225456 (E_RNA) where: Base-Base interactions energy: -653.749 where: short stacking energy: -263.337 Base-Backbone interact. energy: -1.389 local terms energy: -281.087213 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: -136.800 (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: 410 Temperature: 1.000000 Total energy: -1058.706784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.706784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.706784 (E_RNA) where: Base-Base interactions energy: -638.525 where: short stacking energy: -271.643 Base-Backbone interact. energy: 0.206 local terms energy: -285.387595 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -80.553 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1005.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.751379 (E_RNA) where: Base-Base interactions energy: -586.044 where: short stacking energy: -270.919 Base-Backbone interact. energy: 0.317 local terms energy: -285.024963 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -79.649 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: 410 Temperature: 1.100000 Total energy: -993.623535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.623535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.223535 (E_RNA) where: Base-Base interactions energy: -600.799 where: short stacking energy: -261.727 Base-Backbone interact. energy: 2.674 local terms energy: -264.098827 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -75.555 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: 410 Temperature: 1.150000 Total energy: -933.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.014960 (E_RNA) where: Base-Base interactions energy: -553.231 where: short stacking energy: -230.182 Base-Backbone interact. energy: -0.788 local terms energy: -245.996274 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -68.469 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -825.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.188076 (E_RNA) where: Base-Base interactions energy: -458.344 where: short stacking energy: -211.260 Base-Backbone interact. energy: -1.012 local terms energy: -238.831959 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -60.656 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -822.985802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.985802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.185802 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -198.809 Base-Backbone interact. energy: -2.331 local terms energy: -236.608536 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -52.357 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -809.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.446987 (E_RNA) where: Base-Base interactions energy: -462.817 where: short stacking energy: -183.035 Base-Backbone interact. energy: -0.774 local terms energy: -212.856115 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -43.593 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -695.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.148528 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -164.911 Base-Backbone interact. energy: -1.878 local terms energy: -207.066516 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -46.181 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1080.136565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.136565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.136565 (E_RNA) where: Base-Base interactions energy: -644.085 where: short stacking energy: -273.299 Base-Backbone interact. energy: -2.225 local terms energy: -298.827019 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -85.961 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: 411 Temperature: 0.950000 Total energy: -1070.878246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.878246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.878246 (E_RNA) where: Base-Base interactions energy: -649.332 where: short stacking energy: -267.328 Base-Backbone interact. energy: -1.917 local terms energy: -284.629515 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -79.081 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: 411 Temperature: 1.000000 Total energy: -1047.781199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.781199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.781199 (E_RNA) where: Base-Base interactions energy: -623.867 where: short stacking energy: -277.827 Base-Backbone interact. energy: 0.025 local terms energy: -288.938553 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -82.626 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1017.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.303044 (E_RNA) where: Base-Base interactions energy: -613.831 where: short stacking energy: -254.330 Base-Backbone interact. energy: -0.389 local terms energy: -266.082512 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: -136.800 (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: 411 Temperature: 1.100000 Total energy: -1014.676570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.676570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.676570 (E_RNA) where: Base-Base interactions energy: -611.014 where: short stacking energy: -267.311 Base-Backbone interact. energy: -0.342 local terms energy: -268.320030 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -79.295 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -927.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.411222 (E_RNA) where: Base-Base interactions energy: -544.278 where: short stacking energy: -221.957 Base-Backbone interact. energy: 3.768 local terms energy: -251.901534 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -64.367 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -823.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.396146 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -215.931 Base-Backbone interact. energy: -1.961 local terms energy: -240.220486 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -58.867 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -818.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.602127 (E_RNA) where: Base-Base interactions energy: -463.369 where: short stacking energy: -202.598 Base-Backbone interact. energy: 1.524 local terms energy: -221.756771 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -53.604 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -795.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.027539 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.090 local terms energy: -222.848153 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -53.227 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -725.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365105 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -179.714 Base-Backbone interact. energy: -0.426 local terms energy: -202.440130 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -39.546 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1090.835601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.835601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.035601 (E_RNA) where: Base-Base interactions energy: -656.817 where: short stacking energy: -280.619 Base-Backbone interact. energy: -0.293 local terms energy: -296.924779 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 0.950000 Total energy: -1072.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.954297 (E_RNA) where: Base-Base interactions energy: -648.820 where: short stacking energy: -295.453 Base-Backbone interact. energy: -0.623 local terms energy: -286.511287 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -88.430 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.000000 Total energy: -1035.702414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.702414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.902414 (E_RNA) where: Base-Base interactions energy: -618.642 where: short stacking energy: -279.080 Base-Backbone interact. energy: -2.265 local terms energy: -277.994630 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.050000 Total energy: -1006.614108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.614108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.214108 (E_RNA) where: Base-Base interactions energy: -586.710 where: short stacking energy: -257.870 Base-Backbone interact. energy: -0.698 local terms energy: -287.805954 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -82.821 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -993.558876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.558876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.758876 (E_RNA) where: Base-Base interactions energy: -599.687 where: short stacking energy: -241.033 Base-Backbone interact. energy: 2.313 local terms energy: -259.384782 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -75.702 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.150000 Total energy: -964.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.126150 (E_RNA) where: Base-Base interactions energy: -564.683 where: short stacking energy: -240.884 Base-Backbone interact. energy: 0.333 local terms energy: -264.775624 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -76.049 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -800.334918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.334918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.934918 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -213.731 Base-Backbone interact. energy: -0.890 local terms energy: -228.636341 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -61.713 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -863.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.827954 (E_RNA) where: Base-Base interactions energy: -511.614 where: short stacking energy: -212.828 Base-Backbone interact. energy: 3.345 local terms energy: -223.558595 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -53.676 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -701.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169734 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -171.121 Base-Backbone interact. energy: -1.692 local terms energy: -201.133625 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -39.592 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -744.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.866718 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -180.654 Base-Backbone interact. energy: -0.899 local terms energy: -217.977025 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -40.022 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1089.378529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.378529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.578529 (E_RNA) where: Base-Base interactions energy: -653.945 where: short stacking energy: -279.271 Base-Backbone interact. energy: -1.937 local terms energy: -296.697195 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 0.950000 Total energy: -1059.480953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.480953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.680953 (E_RNA) where: Base-Base interactions energy: -621.068 where: short stacking energy: -265.774 Base-Backbone interact. energy: -2.726 local terms energy: -298.887777 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 1.000000 Total energy: -1048.476289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.476289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.476289 (E_RNA) where: Base-Base interactions energy: -626.928 where: short stacking energy: -281.028 Base-Backbone interact. energy: -1.492 local terms energy: -285.055936 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -82.552 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1007.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.910366 (E_RNA) where: Base-Base interactions energy: -600.663 where: short stacking energy: -261.729 Base-Backbone interact. energy: -1.447 local terms energy: -268.800853 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 1.100000 Total energy: -986.623678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.623678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.423678 (E_RNA) where: Base-Base interactions energy: -589.694 where: short stacking energy: -256.157 Base-Backbone interact. energy: -0.547 local terms energy: -263.182686 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -71.678 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: 413 Temperature: 1.150000 Total energy: -961.424710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.424710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.424710 (E_RNA) where: Base-Base interactions energy: -590.577 where: short stacking energy: -250.409 Base-Backbone interact. energy: 3.238 local terms energy: -239.086096 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -66.041 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -803.027696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.027696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.627696 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -213.108 Base-Backbone interact. energy: 0.182 local terms energy: -232.914260 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -58.755 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -837.741325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.741325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.741325 (E_RNA) where: Base-Base interactions energy: -489.840 where: short stacking energy: -208.160 Base-Backbone interact. energy: 1.829 local terms energy: -214.730562 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -54.811 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: 413 Temperature: 1.300000 Total energy: -717.063244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.063244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663244 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -181.051 Base-Backbone interact. energy: -0.147 local terms energy: -203.660989 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -35.454 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -744.509544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.509544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709544 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -173.039 Base-Backbone interact. energy: -2.877 local terms energy: -194.248583 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -136.800 (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: 414 Temperature: 0.900000 Total energy: -1108.043794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.043794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.043794 (E_RNA) where: Base-Base interactions energy: -665.796 where: short stacking energy: -283.782 Base-Backbone interact. energy: -1.613 local terms energy: -305.634928 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -87.285 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: 414 Temperature: 0.950000 Total energy: -1060.635981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.635981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.635981 (E_RNA) where: Base-Base interactions energy: -645.950 where: short stacking energy: -265.749 Base-Backbone interact. energy: -0.523 local terms energy: -279.162627 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -77.888 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: 414 Temperature: 1.000000 Total energy: -1025.462279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.462279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.662279 (E_RNA) where: Base-Base interactions energy: -604.621 where: short stacking energy: -263.848 Base-Backbone interact. energy: -0.783 local terms energy: -283.257552 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: -136.800 (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: 414 Temperature: 1.050000 Total energy: -1018.519404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.519404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.719404 (E_RNA) where: Base-Base interactions energy: -611.595 where: short stacking energy: -261.310 Base-Backbone interact. energy: -0.806 local terms energy: -269.318242 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -75.284 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -999.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.613423 (E_RNA) where: Base-Base interactions energy: -586.390 where: short stacking energy: -250.675 Base-Backbone interact. energy: -1.178 local terms energy: -280.045029 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -69.550 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: 414 Temperature: 1.150000 Total energy: -975.864648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.864648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.864648 (E_RNA) where: Base-Base interactions energy: -582.575 where: short stacking energy: -250.906 Base-Backbone interact. energy: -0.236 local terms energy: -258.053638 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -73.189 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -893.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.405512 (E_RNA) where: Base-Base interactions energy: -521.441 where: short stacking energy: -220.757 Base-Backbone interact. energy: 0.666 local terms energy: -237.630153 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -56.703 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -801.943337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.943337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.343337 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -211.290 Base-Backbone interact. energy: -0.172 local terms energy: -238.367948 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -57.220 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -782.495978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.495978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.695978 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -185.428 Base-Backbone interact. energy: -0.867 local terms energy: -232.801126 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: -136.800 (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: 414 Temperature: 1.350000 Total energy: -714.387366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987366 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -186.550 Base-Backbone interact. energy: -1.383 local terms energy: -213.495464 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -41.809 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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1119.091258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.091258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.291258 (E_RNA) where: Base-Base interactions energy: -676.710 where: short stacking energy: -301.644 Base-Backbone interact. energy: -1.891 local terms energy: -303.691098 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: -136.800 (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: 415 Temperature: 0.950000 Total energy: -1087.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.844093 (E_RNA) where: Base-Base interactions energy: -648.934 where: short stacking energy: -287.817 Base-Backbone interact. energy: -0.635 local terms energy: -303.274800 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -86.665 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: 415 Temperature: 1.000000 Total energy: -1054.774843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.774843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.774843 (E_RNA) where: Base-Base interactions energy: -633.857 where: short stacking energy: -280.087 Base-Backbone interact. energy: -0.082 local terms energy: -285.835326 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -80.440 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: 415 Temperature: 1.050000 Total energy: -1031.612612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.612612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.212612 (E_RNA) where: Base-Base interactions energy: -632.434 where: short stacking energy: -279.594 Base-Backbone interact. energy: 0.296 local terms energy: -268.075447 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -77.166 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -987.657742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.657742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.657742 (E_RNA) where: Base-Base interactions energy: -590.903 where: short stacking energy: -250.436 Base-Backbone interact. energy: -0.812 local terms energy: -260.943310 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -77.558 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -965.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.858935 (E_RNA) where: Base-Base interactions energy: -588.267 where: short stacking energy: -231.937 Base-Backbone interact. energy: -1.922 local terms energy: -238.669803 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: -136.800 (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: 415 Temperature: 1.200000 Total energy: -863.000596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.000596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600596 (E_RNA) where: Base-Base interactions energy: -503.325 where: short stacking energy: -209.259 Base-Backbone interact. energy: 2.276 local terms energy: -230.551641 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -52.454 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -776.680001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.680001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.680001 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -184.936 Base-Backbone interact. energy: -0.403 local terms energy: -222.863605 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -40.323 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -757.505989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.505989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705989 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -192.667 Base-Backbone interact. energy: 0.918 local terms energy: -215.370357 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -52.585 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -699.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153007 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -174.411 Base-Backbone interact. energy: 0.814 local terms energy: -207.319632 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -33.623 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1125.698943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.698943 (E_RNA) where: Base-Base interactions energy: -685.398 where: short stacking energy: -301.795 Base-Backbone interact. energy: -0.871 local terms energy: -304.429769 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -82.836 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: 416 Temperature: 0.950000 Total energy: -1082.423748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.423748 (E_RNA) where: Base-Base interactions energy: -652.648 where: short stacking energy: -283.585 Base-Backbone interact. energy: -0.375 local terms energy: -294.401488 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -84.548 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: 416 Temperature: 1.000000 Total energy: -1041.248395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.248395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.448395 (E_RNA) where: Base-Base interactions energy: -632.911 where: short stacking energy: -278.774 Base-Backbone interact. energy: -0.666 local terms energy: -270.871695 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -81.832 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1034.100734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.100734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.300734 (E_RNA) where: Base-Base interactions energy: -625.106 where: short stacking energy: -254.901 Base-Backbone interact. energy: -2.214 local terms energy: -269.980929 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 1.100000 Total energy: -987.721519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.721519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.921519 (E_RNA) where: Base-Base interactions energy: -587.745 where: short stacking energy: -256.314 Base-Backbone interact. energy: -1.740 local terms energy: -261.436242 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 1.150000 Total energy: -979.412552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.412552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.412552 (E_RNA) where: Base-Base interactions energy: -597.688 where: short stacking energy: -259.653 Base-Backbone interact. energy: -1.155 local terms energy: -245.569108 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -71.449 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -875.943675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.943675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.943675 (E_RNA) where: Base-Base interactions energy: -509.912 where: short stacking energy: -207.335 Base-Backbone interact. energy: 1.831 local terms energy: -232.862361 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -56.874 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -780.497225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.497225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.897225 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.082 local terms energy: -217.409508 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -48.361 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -753.462819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.862819 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -182.916 Base-Backbone interact. energy: -1.025 local terms energy: -236.197634 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.366 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -735.874093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.874093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.274093 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.824 local terms energy: -227.483603 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -45.571 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1122.424007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.424007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.424007 (E_RNA) where: Base-Base interactions energy: -680.201 where: short stacking energy: -287.468 Base-Backbone interact. energy: -4.439 local terms energy: -302.784353 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -81.680 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: 417 Temperature: 0.950000 Total energy: -1063.338823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.338823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.338823 (E_RNA) where: Base-Base interactions energy: -640.965 where: short stacking energy: -281.384 Base-Backbone interact. energy: -1.381 local terms energy: -285.993005 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -82.988 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1064.032069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.032069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.832069 (E_RNA) where: Base-Base interactions energy: -629.236 where: short stacking energy: -278.954 Base-Backbone interact. energy: -2.227 local terms energy: -299.369443 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -86.088 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: 417 Temperature: 1.050000 Total energy: -1015.838904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.838904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.038904 (E_RNA) where: Base-Base interactions energy: -594.612 where: short stacking energy: -253.794 Base-Backbone interact. energy: -1.509 local terms energy: -282.918492 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.100000 Total energy: -945.485286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.485286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.685286 (E_RNA) where: Base-Base interactions energy: -546.676 where: short stacking energy: -228.510 Base-Backbone interact. energy: 0.372 local terms energy: -262.380729 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -56.491 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -960.623269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.623269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.823269 (E_RNA) where: Base-Base interactions energy: -585.421 where: short stacking energy: -241.444 Base-Backbone interact. energy: -0.173 local terms energy: -238.228565 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.200000 Total energy: -886.037893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.037893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.037893 (E_RNA) where: Base-Base interactions energy: -521.093 where: short stacking energy: -224.152 Base-Backbone interact. energy: -0.490 local terms energy: -229.454802 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -57.470 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -810.077346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.077346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.477346 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -219.126 Base-Backbone interact. energy: -1.084 local terms energy: -222.286030 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -54.405 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -702.845325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645325 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.826 local terms energy: -192.677751 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -44.227 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -711.463667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.463667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463667 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -161.369 Base-Backbone interact. energy: 1.012 local terms energy: -195.134739 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -37.055 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1111.853435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.853435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.053435 (E_RNA) where: Base-Base interactions energy: -683.061 where: short stacking energy: -279.506 Base-Backbone interact. energy: 0.022 local terms energy: -292.014619 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -83.708 Dist. restrs. and SS energy: -136.800 (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: 418 Temperature: 0.950000 Total energy: -1061.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.398423 (E_RNA) where: Base-Base interactions energy: -649.019 where: short stacking energy: -282.197 Base-Backbone interact. energy: -0.479 local terms energy: -276.900253 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -77.126 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: 418 Temperature: 1.000000 Total energy: -1039.274432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.274432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.474432 (E_RNA) where: Base-Base interactions energy: -612.788 where: short stacking energy: -261.947 Base-Backbone interact. energy: -0.525 local terms energy: -289.162022 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -136.800 (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: 418 Temperature: 1.050000 Total energy: -1021.212415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.212415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.412415 (E_RNA) where: Base-Base interactions energy: -614.255 where: short stacking energy: -262.466 Base-Backbone interact. energy: -0.661 local terms energy: -269.496223 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: -136.800 (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: 418 Temperature: 1.100000 Total energy: -967.057419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.057419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.057419 (E_RNA) where: Base-Base interactions energy: -565.725 where: short stacking energy: -246.274 Base-Backbone interact. energy: -1.124 local terms energy: -265.208920 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -72.812 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -948.631963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.631963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.431963 (E_RNA) where: Base-Base interactions energy: -558.575 where: short stacking energy: -238.404 Base-Backbone interact. energy: -1.051 local terms energy: -255.806353 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -61.282 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -881.281468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.281468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.281468 (E_RNA) where: Base-Base interactions energy: -496.981 where: short stacking energy: -227.154 Base-Backbone interact. energy: 2.439 local terms energy: -251.738898 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -66.205 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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -756.268733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.268733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.868733 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -177.752 Base-Backbone interact. energy: 0.047 local terms energy: -220.648406 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -47.669 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -752.388834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.388834 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -183.163 Base-Backbone interact. energy: -1.707 local terms energy: -208.428118 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -39.499 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -707.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520611 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -163.264 Base-Backbone interact. energy: -1.689 local terms energy: -195.863564 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -39.522 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1107.469416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.469416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.669416 (E_RNA) where: Base-Base interactions energy: -675.860 where: short stacking energy: -281.404 Base-Backbone interact. energy: -1.958 local terms energy: -292.852114 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -84.777 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 0.950000 Total energy: -1064.129139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.129139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.129139 (E_RNA) where: Base-Base interactions energy: -650.108 where: short stacking energy: -297.731 Base-Backbone interact. energy: -0.861 local terms energy: -278.159265 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -86.704 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: 419 Temperature: 1.000000 Total energy: -1048.720120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.720120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.920120 (E_RNA) where: Base-Base interactions energy: -628.074 where: short stacking energy: -284.306 Base-Backbone interact. energy: -1.417 local terms energy: -282.429466 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.050000 Total energy: -1042.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.510048 (E_RNA) where: Base-Base interactions energy: -641.340 where: short stacking energy: -283.739 Base-Backbone interact. energy: -1.073 local terms energy: -265.096801 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -79.350 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -989.620845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.620845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.820845 (E_RNA) where: Base-Base interactions energy: -595.025 where: short stacking energy: -243.214 Base-Backbone interact. energy: -1.138 local terms energy: -256.657820 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.150000 Total energy: -911.446098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.446098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.046098 (E_RNA) where: Base-Base interactions energy: -512.584 where: short stacking energy: -238.001 Base-Backbone interact. energy: -1.308 local terms energy: -266.154587 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -73.313 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -913.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.451088 (E_RNA) where: Base-Base interactions energy: -531.112 where: short stacking energy: -227.379 Base-Backbone interact. energy: -0.578 local terms energy: -246.761922 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -76.327 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: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -755.034458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.434458 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -188.897 Base-Backbone interact. energy: 0.464 local terms energy: -218.756885 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -47.076 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -760.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.626158 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -167.509 Base-Backbone interact. energy: -1.119 local terms energy: -213.845754 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.350000 Total energy: -713.196985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996985 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -189.555 Base-Backbone interact. energy: -1.040 local terms energy: -210.748659 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -47.159 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1106.469205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.469205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.469205 (E_RNA) where: Base-Base interactions energy: -669.800 where: short stacking energy: -282.095 Base-Backbone interact. energy: -0.833 local terms energy: -300.836916 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -78.221 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: 420 Temperature: 0.950000 Total energy: -1080.294459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.294459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.294459 (E_RNA) where: Base-Base interactions energy: -659.089 where: short stacking energy: -282.366 Base-Backbone interact. energy: -1.063 local terms energy: -285.142518 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -83.387 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: 420 Temperature: 1.000000 Total energy: -1047.490503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.490503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.690503 (E_RNA) where: Base-Base interactions energy: -639.486 where: short stacking energy: -283.226 Base-Backbone interact. energy: 0.006 local terms energy: -271.210645 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -78.067 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1029.568553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.568553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.768553 (E_RNA) where: Base-Base interactions energy: -619.959 where: short stacking energy: -272.482 Base-Backbone interact. energy: 1.206 local terms energy: -274.015961 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -80.813 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1012.339405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.339405 (E_RNA) where: Base-Base interactions energy: -598.732 where: short stacking energy: -264.194 Base-Backbone interact. energy: -0.928 local terms energy: -277.679526 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -72.483 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -906.889940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.889940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.689940 (E_RNA) where: Base-Base interactions energy: -518.834 where: short stacking energy: -222.665 Base-Backbone interact. energy: -1.217 local terms energy: -253.638746 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -57.882 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -908.532794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.532794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.532794 (E_RNA) where: Base-Base interactions energy: -544.766 where: short stacking energy: -233.238 Base-Backbone interact. energy: 2.970 local terms energy: -240.736465 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -69.887 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -738.770704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.770704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.170704 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -185.773 Base-Backbone interact. energy: -0.312 local terms energy: -203.977361 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -42.796 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -768.873404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.873404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.673404 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -186.600 Base-Backbone interact. energy: 0.432 local terms energy: -226.071544 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -50.626 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -708.283091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.283091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283091 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -165.077 Base-Backbone interact. energy: -2.005 local terms energy: -203.541140 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -32.330 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1114.970530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.970530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.170530 (E_RNA) where: Base-Base interactions energy: -676.734 where: short stacking energy: -280.568 Base-Backbone interact. energy: -2.466 local terms energy: -298.969597 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -86.285 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 0.950000 Total energy: -1048.016984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.016984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.216984 (E_RNA) where: Base-Base interactions energy: -635.672 where: short stacking energy: -266.742 Base-Backbone interact. energy: 2.549 local terms energy: -278.093739 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 1.000000 Total energy: -1038.890018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.890018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.090018 (E_RNA) where: Base-Base interactions energy: -611.914 where: short stacking energy: -273.346 Base-Backbone interact. energy: 0.967 local terms energy: -291.143706 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 1.050000 Total energy: -1023.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.935713 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -278.440 Base-Backbone interact. energy: -0.606 local terms energy: -266.798433 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -78.044 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1016.652554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.652554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.452554 (E_RNA) where: Base-Base interactions energy: -602.291 where: short stacking energy: -260.786 Base-Backbone interact. energy: -0.602 local terms energy: -280.560306 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -75.782 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -928.064147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.064147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.264147 (E_RNA) where: Base-Base interactions energy: -534.276 where: short stacking energy: -226.684 Base-Backbone interact. energy: -1.225 local terms energy: -255.763407 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 1.200000 Total energy: -872.413888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.413888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.613888 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -203.737 Base-Backbone interact. energy: 0.268 local terms energy: -240.109262 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: -136.800 (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: -765.953025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.953025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.153025 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.125 local terms energy: -214.381747 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.673 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -766.763433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.763433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.763433 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.218 local terms energy: -226.771237 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -48.726 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -694.534722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.534722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934722 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -169.733 Base-Backbone interact. energy: 1.624 local terms energy: -209.545713 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -36.356 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1113.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.759860 (E_RNA) where: Base-Base interactions energy: -701.651 where: short stacking energy: -294.215 Base-Backbone interact. energy: 5.296 local terms energy: -282.404633 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -77.776 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1057.433669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.433669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.433669 (E_RNA) where: Base-Base interactions energy: -634.103 where: short stacking energy: -267.173 Base-Backbone interact. energy: -2.404 local terms energy: -285.926796 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -84.189 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: 422 Temperature: 1.000000 Total energy: -1039.634176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.634176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.634176 (E_RNA) where: Base-Base interactions energy: -632.469 where: short stacking energy: -270.911 Base-Backbone interact. energy: -0.843 local terms energy: -271.322288 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -79.104 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -997.764056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.764056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.764056 (E_RNA) where: Base-Base interactions energy: -606.438 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.473 local terms energy: -255.853327 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -68.186 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: 422 Temperature: 1.100000 Total energy: -1017.132678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.132678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.332678 (E_RNA) where: Base-Base interactions energy: -613.094 where: short stacking energy: -263.129 Base-Backbone interact. energy: 0.502 local terms energy: -267.741325 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: -136.800 (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: 422 Temperature: 1.150000 Total energy: -926.002474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.002474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.802474 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -233.656 Base-Backbone interact. energy: -1.251 local terms energy: -242.386983 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -70.958 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -918.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.898014 (E_RNA) where: Base-Base interactions energy: -539.547 where: short stacking energy: -218.431 Base-Backbone interact. energy: -0.333 local terms energy: -244.017972 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -66.698 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -755.691627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.691627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.691627 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -178.446 Base-Backbone interact. energy: -0.482 local terms energy: -211.144315 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -40.904 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: 422 Temperature: 1.300000 Total energy: -749.701645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701645 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.176 local terms energy: -201.906418 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -49.488 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -682.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923797 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -168.979 Base-Backbone interact. energy: 1.101 local terms energy: -185.867135 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -40.229 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1112.088253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.088253 (E_RNA) where: Base-Base interactions energy: -670.973 where: short stacking energy: -295.195 Base-Backbone interact. energy: -3.436 local terms energy: -302.679330 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -76.457 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: 423 Temperature: 0.950000 Total energy: -1070.067982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.067982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.067982 (E_RNA) where: Base-Base interactions energy: -633.965 where: short stacking energy: -273.925 Base-Backbone interact. energy: -1.006 local terms energy: -300.096871 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -83.846 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1072.989803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.989803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.589803 (E_RNA) where: Base-Base interactions energy: -653.628 where: short stacking energy: -290.488 Base-Backbone interact. energy: -1.025 local terms energy: -286.937190 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -86.438 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1030.751484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.751484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.551484 (E_RNA) where: Base-Base interactions energy: -617.317 where: short stacking energy: -255.236 Base-Backbone interact. energy: -0.995 local terms energy: -279.240188 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -72.138 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -995.608408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.608408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.608408 (E_RNA) where: Base-Base interactions energy: -595.742 where: short stacking energy: -262.012 Base-Backbone interact. energy: -1.403 local terms energy: -263.463346 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -73.325 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -919.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.416974 (E_RNA) where: Base-Base interactions energy: -530.115 where: short stacking energy: -231.111 Base-Backbone interact. energy: -2.176 local terms energy: -250.125880 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: -136.800 (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: 423 Temperature: 1.200000 Total energy: -895.693289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.693289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.293289 (E_RNA) where: Base-Base interactions energy: -522.535 where: short stacking energy: -217.925 Base-Backbone interact. energy: -0.785 local terms energy: -240.973136 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -69.390 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -761.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.419198 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -164.820 Base-Backbone interact. energy: 1.922 local terms energy: -220.140028 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -41.591 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -767.909225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.909225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.709225 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -192.533 Base-Backbone interact. energy: -0.524 local terms energy: -206.899482 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -38.327 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -700.040517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640517 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.555 local terms energy: -209.670137 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -37.303 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1107.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.481180 (E_RNA) where: Base-Base interactions energy: -671.911 where: short stacking energy: -274.496 Base-Backbone interact. energy: -3.075 local terms energy: -295.495298 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 0.950000 Total energy: -1068.845334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.845334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.845334 (E_RNA) where: Base-Base interactions energy: -642.264 where: short stacking energy: -291.041 Base-Backbone interact. energy: 0.718 local terms energy: -292.299474 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -83.573 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: 424 Temperature: 1.000000 Total energy: -1033.874629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.874629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.074629 (E_RNA) where: Base-Base interactions energy: -610.122 where: short stacking energy: -268.537 Base-Backbone interact. energy: -0.300 local terms energy: -286.652754 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 1.050000 Total energy: -1022.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.813374 (E_RNA) where: Base-Base interactions energy: -624.962 where: short stacking energy: -275.434 Base-Backbone interact. energy: -0.574 local terms energy: -260.277086 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -78.296 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -985.939701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.939701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.539701 (E_RNA) where: Base-Base interactions energy: -578.701 where: short stacking energy: -251.864 Base-Backbone interact. energy: -0.627 local terms energy: -275.211733 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -68.410 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: 424 Temperature: 1.150000 Total energy: -932.649631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.649631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649631 (E_RNA) where: Base-Base interactions energy: -541.186 where: short stacking energy: -238.818 Base-Backbone interact. energy: -0.137 local terms energy: -256.326805 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -73.137 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -867.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.561494 (E_RNA) where: Base-Base interactions energy: -500.040 where: short stacking energy: -219.326 Base-Backbone interact. energy: 0.310 local terms energy: -232.831126 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -55.554 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -792.979212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.979212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.979212 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.467 local terms energy: -236.581967 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -57.959 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -746.318313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.318313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518313 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.639 local terms energy: -190.740489 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 1.350000 Total energy: -712.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593361 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -170.487 Base-Backbone interact. energy: 0.669 local terms energy: -213.237296 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -42.635 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1103.602672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.602672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.802672 (E_RNA) where: Base-Base interactions energy: -677.534 where: short stacking energy: -279.612 Base-Backbone interact. energy: -1.805 local terms energy: -287.463300 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: -136.800 (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: 425 Temperature: 0.950000 Total energy: -1054.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.157207 (E_RNA) where: Base-Base interactions energy: -632.595 where: short stacking energy: -268.188 Base-Backbone interact. energy: 1.797 local terms energy: -288.359662 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -78.680 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: 425 Temperature: 1.000000 Total energy: -1039.707426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.707426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.707426 (E_RNA) where: Base-Base interactions energy: -624.849 where: short stacking energy: -278.199 Base-Backbone interact. energy: -1.270 local terms energy: -278.587932 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -90.948 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: 425 Temperature: 1.050000 Total energy: -1038.411696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.411696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.411696 (E_RNA) where: Base-Base interactions energy: -619.789 where: short stacking energy: -284.047 Base-Backbone interact. energy: -1.268 local terms energy: -282.354784 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -86.038 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -985.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.548929 (E_RNA) where: Base-Base interactions energy: -582.365 where: short stacking energy: -246.941 Base-Backbone interact. energy: -0.217 local terms energy: -267.966722 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -71.048 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -947.107062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.107062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.707062 (E_RNA) where: Base-Base interactions energy: -565.371 where: short stacking energy: -249.276 Base-Backbone interact. energy: -2.422 local terms energy: -247.914548 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -75.234 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -882.754424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.754424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.754424 (E_RNA) where: Base-Base interactions energy: -532.303 where: short stacking energy: -222.092 Base-Backbone interact. energy: -0.594 local terms energy: -214.857257 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -60.345 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -744.775508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.775508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575508 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -172.420 Base-Backbone interact. energy: -1.662 local terms energy: -201.224185 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -34.205 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -740.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341101 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -175.482 Base-Backbone interact. energy: -1.288 local terms energy: -194.702067 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -40.255 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -726.815932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.815932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815932 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -185.256 Base-Backbone interact. energy: -1.425 local terms energy: -194.134707 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -40.501 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1109.396826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.396826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.596826 (E_RNA) where: Base-Base interactions energy: -669.708 where: short stacking energy: -280.818 Base-Backbone interact. energy: -1.329 local terms energy: -301.559912 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -77.880 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1067.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.880101 (E_RNA) where: Base-Base interactions energy: -658.847 where: short stacking energy: -257.448 Base-Backbone interact. energy: -2.336 local terms energy: -269.697734 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: -136.800 (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: 426 Temperature: 1.000000 Total energy: -1040.414155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.414155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.614155 (E_RNA) where: Base-Base interactions energy: -641.862 where: short stacking energy: -256.487 Base-Backbone interact. energy: 3.332 local terms energy: -265.084774 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -71.723 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1013.463952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.463952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.263952 (E_RNA) where: Base-Base interactions energy: -603.293 where: short stacking energy: -276.805 Base-Backbone interact. energy: -1.176 local terms energy: -275.795326 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -75.478 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -964.467402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.467402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.467402 (E_RNA) where: Base-Base interactions energy: -567.835 where: short stacking energy: -250.139 Base-Backbone interact. energy: -1.653 local terms energy: -259.979735 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -71.044 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -933.991088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.991088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.991088 (E_RNA) where: Base-Base interactions energy: -551.018 where: short stacking energy: -229.127 Base-Backbone interact. energy: 0.600 local terms energy: -248.573624 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -69.975 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -900.125371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.125371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.325371 (E_RNA) where: Base-Base interactions energy: -525.608 where: short stacking energy: -221.753 Base-Backbone interact. energy: -0.192 local terms energy: -237.524610 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: -136.800 (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: -772.417445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.417445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.617445 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -185.124 Base-Backbone interact. energy: 2.382 local terms energy: -218.641775 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -47.874 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -701.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652840 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -175.778 Base-Backbone interact. energy: -1.156 local terms energy: -204.911233 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -726.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.811605 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -178.619 Base-Backbone interact. energy: 0.718 local terms energy: -201.240477 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -38.856 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1112.661181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.661181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.861181 (E_RNA) where: Base-Base interactions energy: -678.243 where: short stacking energy: -285.451 Base-Backbone interact. energy: -4.055 local terms energy: -293.563554 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: -136.800 (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: 427 Temperature: 0.950000 Total energy: -1063.234044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.234044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.434044 (E_RNA) where: Base-Base interactions energy: -637.944 where: short stacking energy: -274.078 Base-Backbone interact. energy: -1.333 local terms energy: -287.156930 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -136.800 (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: 427 Temperature: 1.000000 Total energy: -1027.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.053994 (E_RNA) where: Base-Base interactions energy: -616.847 where: short stacking energy: -244.377 Base-Backbone interact. energy: 0.275 local terms energy: -277.482607 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -72.227 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: 427 Temperature: 1.050000 Total energy: -989.866584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.866584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.666584 (E_RNA) where: Base-Base interactions energy: -579.697 where: short stacking energy: -250.429 Base-Backbone interact. energy: -0.776 local terms energy: -276.193776 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -70.483 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: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -981.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.217854 (E_RNA) where: Base-Base interactions energy: -593.599 where: short stacking energy: -262.531 Base-Backbone interact. energy: -2.010 local terms energy: -248.608079 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: -136.800 (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: 427 Temperature: 1.150000 Total energy: -943.533510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.533510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.733510 (E_RNA) where: Base-Base interactions energy: -553.767 where: short stacking energy: -247.745 Base-Backbone interact. energy: 1.644 local terms energy: -254.610550 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: -136.800 (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: 427 Temperature: 1.200000 Total energy: -896.146236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.146236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.946236 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -215.698 Base-Backbone interact. energy: -3.066 local terms energy: -225.769842 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -54.216 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -762.649091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.649091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.849091 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -195.064 Base-Backbone interact. energy: -0.157 local terms energy: -197.805696 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -48.045 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -694.258597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.258597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858597 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.366 local terms energy: -192.654159 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -35.270 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -676.206930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.206930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006930 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -157.647 Base-Backbone interact. energy: 0.534 local terms energy: -187.780539 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -29.047 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1117.776214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.776214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.976214 (E_RNA) where: Base-Base interactions energy: -683.132 where: short stacking energy: -293.362 Base-Backbone interact. energy: -2.560 local terms energy: -295.284132 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: -136.800 (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: 428 Temperature: 0.950000 Total energy: -1046.544371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.544371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.744371 (E_RNA) where: Base-Base interactions energy: -631.570 where: short stacking energy: -267.979 Base-Backbone interact. energy: -0.760 local terms energy: -277.413907 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -136.800 (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: 428 Temperature: 1.000000 Total energy: -1025.863795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.863795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.863795 (E_RNA) where: Base-Base interactions energy: -621.866 where: short stacking energy: -260.216 Base-Backbone interact. energy: -0.885 local terms energy: -268.112418 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -73.410 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1027.087512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.087512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.287512 (E_RNA) where: Base-Base interactions energy: -616.927 where: short stacking energy: -280.365 Base-Backbone interact. energy: -2.254 local terms energy: -280.106309 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -81.889 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: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -977.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.602817 (E_RNA) where: Base-Base interactions energy: -557.465 where: short stacking energy: -247.403 Base-Backbone interact. energy: -1.057 local terms energy: -284.080436 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -78.819 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -963.241110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.241110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.041110 (E_RNA) where: Base-Base interactions energy: -569.913 where: short stacking energy: -250.761 Base-Backbone interact. energy: -0.229 local terms energy: -259.899547 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -64.080 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: 428 Temperature: 1.200000 Total energy: -856.824261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.824261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.624261 (E_RNA) where: Base-Base interactions energy: -500.994 where: short stacking energy: -193.207 Base-Backbone interact. energy: -1.311 local terms energy: -221.319548 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -46.642 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -762.385636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.385636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.185636 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.747 local terms energy: -221.839848 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.648 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -706.851232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.851232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251232 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -165.388 Base-Backbone interact. energy: 1.069 local terms energy: -195.362932 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -37.977 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -701.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336141 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.327 local terms energy: -206.630132 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -37.125 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1095.028501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.028501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.228501 (E_RNA) where: Base-Base interactions energy: -662.048 where: short stacking energy: -275.128 Base-Backbone interact. energy: -0.327 local terms energy: -295.853991 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: -136.800 (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: 429 Temperature: 0.950000 Total energy: -1049.135034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.135034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.335034 (E_RNA) where: Base-Base interactions energy: -625.114 where: short stacking energy: -275.753 Base-Backbone interact. energy: -1.075 local terms energy: -286.146213 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -75.018 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1044.184516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.184516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.184516 (E_RNA) where: Base-Base interactions energy: -607.683 where: short stacking energy: -273.694 Base-Backbone interact. energy: -1.472 local terms energy: -300.028767 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -79.882 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1003.052964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.052964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.252964 (E_RNA) where: Base-Base interactions energy: -603.974 where: short stacking energy: -252.988 Base-Backbone interact. energy: -1.075 local terms energy: -261.203547 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -77.885 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -976.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.267609 (E_RNA) where: Base-Base interactions energy: -573.944 where: short stacking energy: -264.403 Base-Backbone interact. energy: -3.748 local terms energy: -265.576190 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -81.685 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -942.945377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.945377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.745377 (E_RNA) where: Base-Base interactions energy: -558.337 where: short stacking energy: -227.604 Base-Backbone interact. energy: -1.739 local terms energy: -249.669132 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -65.071 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: 429 Temperature: 1.200000 Total energy: -893.504260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.504260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.704260 (E_RNA) where: Base-Base interactions energy: -519.171 where: short stacking energy: -192.599 Base-Backbone interact. energy: -0.142 local terms energy: -237.391224 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: -136.800 (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: 429 Temperature: 1.250000 Total energy: -732.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357998 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -175.602 Base-Backbone interact. energy: 0.330 local terms energy: -209.092694 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.089 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -750.087474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.087474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887474 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -180.440 Base-Backbone interact. energy: 0.049 local terms energy: -189.496950 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -44.085 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -699.935939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335939 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.357 local terms energy: -211.240138 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.568 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1094.947206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.947206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.947206 (E_RNA) where: Base-Base interactions energy: -667.514 where: short stacking energy: -277.128 Base-Backbone interact. energy: -4.645 local terms energy: -287.788610 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -79.643 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: 430 Temperature: 0.950000 Total energy: -1049.455245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.455245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.655245 (E_RNA) where: Base-Base interactions energy: -629.745 where: short stacking energy: -276.102 Base-Backbone interact. energy: -1.850 local terms energy: -281.059764 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -80.811 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.000000 Total energy: -1064.213057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.213057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.413057 (E_RNA) where: Base-Base interactions energy: -631.847 where: short stacking energy: -280.039 Base-Backbone interact. energy: -0.878 local terms energy: -294.687971 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.050000 Total energy: -1019.092925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.092925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.092925 (E_RNA) where: Base-Base interactions energy: -599.460 where: short stacking energy: -261.847 Base-Backbone interact. energy: -2.125 local terms energy: -282.508419 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -79.737 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -956.685422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.685422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.885422 (E_RNA) where: Base-Base interactions energy: -573.732 where: short stacking energy: -234.225 Base-Backbone interact. energy: -0.537 local terms energy: -245.616920 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -64.701 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -946.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.945597 (E_RNA) where: Base-Base interactions energy: -548.316 where: short stacking energy: -254.477 Base-Backbone interact. energy: 0.344 local terms energy: -263.973423 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -70.646 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -889.856857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.856857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.056857 (E_RNA) where: Base-Base interactions energy: -504.161 where: short stacking energy: -207.266 Base-Backbone interact. energy: 6.266 local terms energy: -255.161870 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.250000 Total energy: -754.257448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.257448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.857448 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -176.436 Base-Backbone interact. energy: 2.268 local terms energy: -232.571680 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -45.318 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -708.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644995 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -180.481 Base-Backbone interact. energy: -0.951 local terms energy: -204.525758 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -38.600 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -735.376378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.376378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376378 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -166.955 Base-Backbone interact. energy: -1.712 local terms energy: -195.197112 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -42.488 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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1121.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.841803 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -285.580 Base-Backbone interact. energy: -2.061 local terms energy: -303.867719 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -136.800 (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: 431 Temperature: 0.950000 Total energy: -1072.882328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.882328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.882328 (E_RNA) where: Base-Base interactions energy: -641.885 where: short stacking energy: -275.218 Base-Backbone interact. energy: -0.943 local terms energy: -295.054220 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -79.406 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: 431 Temperature: 1.000000 Total energy: -1015.907899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.907899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.907899 (E_RNA) where: Base-Base interactions energy: -609.827 where: short stacking energy: -271.857 Base-Backbone interact. energy: -0.254 local terms energy: -270.826960 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -73.502 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1025.494761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.494761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.494761 (E_RNA) where: Base-Base interactions energy: -608.303 where: short stacking energy: -261.457 Base-Backbone interact. energy: -1.160 local terms energy: -281.032031 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -79.045 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -965.150753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.150753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.750753 (E_RNA) where: Base-Base interactions energy: -575.963 where: short stacking energy: -257.353 Base-Backbone interact. energy: 0.298 local terms energy: -258.085831 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -74.667 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: 431 Temperature: 1.150000 Total energy: -951.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.722837 (E_RNA) where: Base-Base interactions energy: -579.397 where: short stacking energy: -248.816 Base-Backbone interact. energy: 0.817 local terms energy: -236.143386 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -67.540 Dist. restrs. and SS energy: -136.800 (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: -926.502933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.302933 (E_RNA) where: Base-Base interactions energy: -558.647 where: short stacking energy: -222.789 Base-Backbone interact. energy: -0.625 local terms energy: -234.031421 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -62.985 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -746.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.386624 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -169.303 Base-Backbone interact. energy: -2.105 local terms energy: -213.041636 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -41.580 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -718.723037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.723037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323037 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -177.775 Base-Backbone interact. energy: -0.802 local terms energy: -212.848216 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -43.586 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -723.329092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.329092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529092 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -177.912 Base-Backbone interact. energy: 0.006 local terms energy: -200.071401 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.028 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: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1121.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.054801 (E_RNA) where: Base-Base interactions energy: -690.543 where: short stacking energy: -279.920 Base-Backbone interact. energy: 1.176 local terms energy: -295.687223 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -79.013 Dist. restrs. and SS energy: -136.800 (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: 432 Temperature: 0.950000 Total energy: -1069.521887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.521887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.721887 (E_RNA) where: Base-Base interactions energy: -647.468 where: short stacking energy: -277.566 Base-Backbone interact. energy: -2.011 local terms energy: -283.243437 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -71.319 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1024.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.942098 (E_RNA) where: Base-Base interactions energy: -609.069 where: short stacking energy: -270.856 Base-Backbone interact. energy: -1.223 local terms energy: -280.649768 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -79.886 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: 432 Temperature: 1.050000 Total energy: -1018.344801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.344801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.544801 (E_RNA) where: Base-Base interactions energy: -609.158 where: short stacking energy: -252.447 Base-Backbone interact. energy: -0.664 local terms energy: -271.722975 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -77.566 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -991.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.913965 (E_RNA) where: Base-Base interactions energy: -584.692 where: short stacking energy: -243.144 Base-Backbone interact. energy: -1.444 local terms energy: -270.777918 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -65.568 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -943.769123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.769123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.569123 (E_RNA) where: Base-Base interactions energy: -543.643 where: short stacking energy: -226.520 Base-Backbone interact. energy: -0.780 local terms energy: -266.146219 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -72.228 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: 432 Temperature: 1.200000 Total energy: -902.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.804266 (E_RNA) where: Base-Base interactions energy: -524.200 where: short stacking energy: -208.140 Base-Backbone interact. energy: -2.157 local terms energy: -242.447387 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -54.508 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -756.340175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.340175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940175 (E_RNA) where: Base-Base interactions energy: -399.469 where: short stacking energy: -181.185 Base-Backbone interact. energy: -1.458 local terms energy: -233.013121 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -50.049 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -687.917611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117611 (E_RNA) where: Base-Base interactions energy: -372.180 where: short stacking energy: -159.178 Base-Backbone interact. energy: 1.563 local terms energy: -198.500477 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -31.657 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -737.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367068 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -169.747 Base-Backbone interact. energy: 0.650 local terms energy: -207.186406 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -43.660 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1109.442887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.442887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.642887 (E_RNA) where: Base-Base interactions energy: -679.288 where: short stacking energy: -273.767 Base-Backbone interact. energy: -3.401 local terms energy: -289.954013 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: -136.800 (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: 433 Temperature: 0.950000 Total energy: -1068.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.997500 (E_RNA) where: Base-Base interactions energy: -623.324 where: short stacking energy: -279.626 Base-Backbone interact. energy: -1.048 local terms energy: -307.625654 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: -136.800 (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: 433 Temperature: 1.000000 Total energy: -1029.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.481952 (E_RNA) where: Base-Base interactions energy: -607.287 where: short stacking energy: -247.514 Base-Backbone interact. energy: -1.961 local terms energy: -289.234185 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -74.828 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1013.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.851491 (E_RNA) where: Base-Base interactions energy: -600.660 where: short stacking energy: -251.633 Base-Backbone interact. energy: -0.286 local terms energy: -277.905566 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -70.159 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: 433 Temperature: 1.100000 Total energy: -981.046330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.046330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.246330 (E_RNA) where: Base-Base interactions energy: -577.900 where: short stacking energy: -245.314 Base-Backbone interact. energy: -1.475 local terms energy: -264.871077 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: -136.800 (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: 433 Temperature: 1.150000 Total energy: -972.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.154409 (E_RNA) where: Base-Base interactions energy: -570.567 where: short stacking energy: -232.107 Base-Backbone interact. energy: -0.894 local terms energy: -264.693303 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: -136.800 (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: 433 Temperature: 1.200000 Total energy: -900.478010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.478010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.478010 (E_RNA) where: Base-Base interactions energy: -532.795 where: short stacking energy: -206.408 Base-Backbone interact. energy: -0.742 local terms energy: -231.941615 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -56.697 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -789.439931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.439931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.239931 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -180.294 Base-Backbone interact. energy: -1.043 local terms energy: -209.642769 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -39.192 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -714.992114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.992114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192114 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -174.654 Base-Backbone interact. energy: 1.597 local terms energy: -229.869577 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -43.857 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -729.336800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.336800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136800 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -176.273 Base-Backbone interact. energy: -1.393 local terms energy: -205.580803 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.708 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1102.761395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.761395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.761395 (E_RNA) where: Base-Base interactions energy: -671.351 where: short stacking energy: -282.618 Base-Backbone interact. energy: -1.974 local terms energy: -294.436446 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -83.645 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: 434 Temperature: 0.950000 Total energy: -1067.795532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.795532 (E_RNA) where: Base-Base interactions energy: -651.064 where: short stacking energy: -268.805 Base-Backbone interact. energy: -0.157 local terms energy: -281.574750 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -69.972 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: 434 Temperature: 1.000000 Total energy: -1044.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.553683 (E_RNA) where: Base-Base interactions energy: -633.428 where: short stacking energy: -270.722 Base-Backbone interact. energy: -0.954 local terms energy: -277.171632 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -82.517 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: 434 Temperature: 1.050000 Total energy: -1013.340207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.340207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.940207 (E_RNA) where: Base-Base interactions energy: -616.476 where: short stacking energy: -258.548 Base-Backbone interact. energy: -2.150 local terms energy: -263.313652 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -73.752 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: 434 Temperature: 1.100000 Total energy: -981.732378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.732378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.732378 (E_RNA) where: Base-Base interactions energy: -584.628 where: short stacking energy: -242.734 Base-Backbone interact. energy: -1.330 local terms energy: -260.774116 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -71.031 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -992.218987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.218987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.018987 (E_RNA) where: Base-Base interactions energy: -578.161 where: short stacking energy: -251.171 Base-Backbone interact. energy: -0.029 local terms energy: -280.829478 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -72.055 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: 434 Temperature: 1.200000 Total energy: -886.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.517818 (E_RNA) where: Base-Base interactions energy: -537.653 where: short stacking energy: -220.028 Base-Backbone interact. energy: 1.929 local terms energy: -217.794299 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -54.084 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -776.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.084366 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.390 local terms energy: -233.361376 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -45.538 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -731.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654813 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.907 local terms energy: -188.664898 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.350000 Total energy: -693.628928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.628928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828928 (E_RNA) where: Base-Base interactions energy: -375.432 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.598 local terms energy: -207.798157 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -38.521 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1107.528165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.528165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.528165 (E_RNA) where: Base-Base interactions energy: -663.591 where: short stacking energy: -274.856 Base-Backbone interact. energy: -2.648 local terms energy: -306.289312 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -87.685 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: 435 Temperature: 0.950000 Total energy: -1047.560661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.560661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.560661 (E_RNA) where: Base-Base interactions energy: -627.381 where: short stacking energy: -278.287 Base-Backbone interact. energy: -0.891 local terms energy: -284.288551 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -74.819 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1021.278529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.278529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.478529 (E_RNA) where: Base-Base interactions energy: -612.890 where: short stacking energy: -273.315 Base-Backbone interact. energy: -1.474 local terms energy: -270.114852 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: -136.800 (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: 435 Temperature: 1.050000 Total energy: -991.164440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.164440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.164440 (E_RNA) where: Base-Base interactions energy: -579.215 where: short stacking energy: -240.671 Base-Backbone interact. energy: -1.778 local terms energy: -275.171449 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -72.832 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: 435 Temperature: 1.100000 Total energy: -1021.947306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.947306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.547306 (E_RNA) where: Base-Base interactions energy: -614.550 where: short stacking energy: -251.124 Base-Backbone interact. energy: -0.445 local terms energy: -275.551867 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -67.315 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -959.413832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.413832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.613832 (E_RNA) where: Base-Base interactions energy: -562.716 where: short stacking energy: -247.150 Base-Backbone interact. energy: 0.040 local terms energy: -259.938049 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: -136.800 (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: 435 Temperature: 1.200000 Total energy: -917.275565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.275565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.875565 (E_RNA) where: Base-Base interactions energy: -544.022 where: short stacking energy: -234.624 Base-Backbone interact. energy: -0.627 local terms energy: -241.226468 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -58.941 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -785.992321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.992321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.992321 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -178.825 Base-Backbone interact. energy: 0.426 local terms energy: -247.285874 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -60.535 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -763.681791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.681791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881791 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.880 local terms energy: -209.006311 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -136.800 (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: 435 Temperature: 1.350000 Total energy: -698.126195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926195 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -174.939 Base-Backbone interact. energy: 0.173 local terms energy: -210.095110 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -41.357 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1109.718499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.918499 (E_RNA) where: Base-Base interactions energy: -683.835 where: short stacking energy: -296.463 Base-Backbone interact. energy: -3.778 local terms energy: -285.305035 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -84.362 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1048.884183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.884183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.884183 (E_RNA) where: Base-Base interactions energy: -626.368 where: short stacking energy: -273.956 Base-Backbone interact. energy: -0.270 local terms energy: -287.245842 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -82.838 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: 436 Temperature: 1.000000 Total energy: -1043.469867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.469867 (E_RNA) where: Base-Base interactions energy: -610.419 where: short stacking energy: -272.773 Base-Backbone interact. energy: 0.513 local terms energy: -298.564149 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -81.698 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: 436 Temperature: 1.050000 Total energy: -995.110177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.110177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.310177 (E_RNA) where: Base-Base interactions energy: -579.836 where: short stacking energy: -265.879 Base-Backbone interact. energy: -0.591 local terms energy: -277.883119 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: -136.800 (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: 436 Temperature: 1.100000 Total energy: -995.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.648508 (E_RNA) where: Base-Base interactions energy: -587.198 where: short stacking energy: -252.387 Base-Backbone interact. energy: -2.030 local terms energy: -273.421175 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -70.959 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -968.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.038811 (E_RNA) where: Base-Base interactions energy: -587.403 where: short stacking energy: -248.281 Base-Backbone interact. energy: -0.834 local terms energy: -244.802140 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -67.629 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -908.988888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.988888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.988888 (E_RNA) where: Base-Base interactions energy: -556.635 where: short stacking energy: -228.527 Base-Backbone interact. energy: 4.670 local terms energy: -222.024743 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -54.177 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -797.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.357998 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.634 local terms energy: -227.776591 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -49.840 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -761.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.739652 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.465 local terms energy: -201.438015 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -40.179 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -717.000734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.000734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800734 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.968 local terms energy: -199.666865 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -44.598 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1106.188958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.188958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.388958 (E_RNA) where: Base-Base interactions energy: -673.907 where: short stacking energy: -290.410 Base-Backbone interact. energy: 0.318 local terms energy: -295.799637 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: -136.800 (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: 437 Temperature: 0.950000 Total energy: -1082.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.932922 (E_RNA) where: Base-Base interactions energy: -646.351 where: short stacking energy: -291.538 Base-Backbone interact. energy: -0.460 local terms energy: -302.121688 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -88.018 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: 437 Temperature: 1.000000 Total energy: -1043.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.555528 (E_RNA) where: Base-Base interactions energy: -626.186 where: short stacking energy: -262.847 Base-Backbone interact. energy: 0.493 local terms energy: -284.862761 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -81.580 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: 437 Temperature: 1.050000 Total energy: -1009.619890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.619890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.619890 (E_RNA) where: Base-Base interactions energy: -605.745 where: short stacking energy: -252.695 Base-Backbone interact. energy: -2.216 local terms energy: -266.659194 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -73.216 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: 437 Temperature: 1.100000 Total energy: -950.686987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.686987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.486987 (E_RNA) where: Base-Base interactions energy: -555.544 where: short stacking energy: -239.736 Base-Backbone interact. energy: -0.198 local terms energy: -261.745157 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -69.074 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -969.828896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.828896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.828897 (E_RNA) where: Base-Base interactions energy: -577.569 where: short stacking energy: -247.357 Base-Backbone interact. energy: -1.313 local terms energy: -255.945938 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -78.022 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -914.351931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.351931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.551931 (E_RNA) where: Base-Base interactions energy: -558.469 where: short stacking energy: -230.742 Base-Backbone interact. energy: 6.665 local terms energy: -225.747511 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -57.189 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -798.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.549772 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -184.276 Base-Backbone interact. energy: 0.410 local terms energy: -218.238535 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -48.845 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -774.917835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.917835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.717835 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -195.745 Base-Backbone interact. energy: -0.387 local terms energy: -226.259622 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -44.568 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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -705.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672505 (E_RNA) where: Base-Base interactions energy: -358.741 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.971 local terms energy: -215.960311 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -39.131 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1066.578631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.578631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.578631 (E_RNA) where: Base-Base interactions energy: -639.261 where: short stacking energy: -289.997 Base-Backbone interact. energy: -0.380 local terms energy: -291.936988 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -85.120 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: 438 Temperature: 0.950000 Total energy: -1085.558855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.558855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.758855 (E_RNA) where: Base-Base interactions energy: -661.371 where: short stacking energy: -280.187 Base-Backbone interact. energy: -2.050 local terms energy: -285.338226 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: -136.800 (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: 438 Temperature: 1.000000 Total energy: -1042.500164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.500164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.500164 (E_RNA) where: Base-Base interactions energy: -616.184 where: short stacking energy: -268.424 Base-Backbone interact. energy: -0.970 local terms energy: -290.346489 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -79.216 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: 438 Temperature: 1.050000 Total energy: -1028.084586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.084586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.684586 (E_RNA) where: Base-Base interactions energy: -617.469 where: short stacking energy: -266.808 Base-Backbone interact. energy: -1.899 local terms energy: -277.316773 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -78.086 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: 438 Temperature: 1.100000 Total energy: -975.819565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.819565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.819565 (E_RNA) where: Base-Base interactions energy: -588.861 where: short stacking energy: -254.155 Base-Backbone interact. energy: -1.353 local terms energy: -250.605650 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -67.131 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -966.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.728452 (E_RNA) where: Base-Base interactions energy: -563.767 where: short stacking energy: -241.380 Base-Backbone interact. energy: 1.484 local terms energy: -267.445533 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: -136.800 (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: 438 Temperature: 1.200000 Total energy: -904.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.557947 (E_RNA) where: Base-Base interactions energy: -552.992 where: short stacking energy: -218.712 Base-Backbone interact. energy: -1.994 local terms energy: -219.572083 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -59.538 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -838.967608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.967608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.167608 (E_RNA) where: Base-Base interactions energy: -504.046 where: short stacking energy: -200.049 Base-Backbone interact. energy: -1.564 local terms energy: -196.557446 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: -136.800 (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: 438 Temperature: 1.300000 Total energy: -778.605535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.605535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.405535 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -183.811 Base-Backbone interact. energy: 1.191 local terms energy: -233.591286 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -39.722 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -683.236443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.236443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436443 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -156.798 Base-Backbone interact. energy: 0.023 local terms energy: -205.720139 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -30.426 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: 439 Temperature: 0.900000 Total energy: -1083.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.106103 (E_RNA) where: Base-Base interactions energy: -644.139 where: short stacking energy: -288.084 Base-Backbone interact. energy: -0.006 local terms energy: -302.961342 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: -136.800 (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: 439 Temperature: 0.950000 Total energy: -1074.630554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.630554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.630554 (E_RNA) where: Base-Base interactions energy: -655.112 where: short stacking energy: -263.138 Base-Backbone interact. energy: 1.868 local terms energy: -286.386566 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -75.254 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: 439 Temperature: 1.000000 Total energy: -1048.968494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.968494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.168494 (E_RNA) where: Base-Base interactions energy: -626.872 where: short stacking energy: -263.614 Base-Backbone interact. energy: -1.263 local terms energy: -284.032923 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -82.546 Dist. restrs. and SS energy: -136.800 (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: 439 Temperature: 1.050000 Total energy: -979.484372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.484372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.284372 (E_RNA) where: Base-Base interactions energy: -569.667 where: short stacking energy: -245.985 Base-Backbone interact. energy: -1.306 local terms energy: -275.311045 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -73.355 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: 439 Temperature: 1.100000 Total energy: -1006.869787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.869787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.869787 (E_RNA) where: Base-Base interactions energy: -603.759 where: short stacking energy: -252.968 Base-Backbone interact. energy: 1.759 local terms energy: -269.869686 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -75.010 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -956.004162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.004162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.804162 (E_RNA) where: Base-Base interactions energy: -562.585 where: short stacking energy: -252.272 Base-Backbone interact. energy: 0.663 local terms energy: -260.882003 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -72.691 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: 439 Temperature: 1.200000 Total energy: -932.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.140425 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -234.682 Base-Backbone interact. energy: -1.590 local terms energy: -235.849681 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -60.400 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -880.021657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.021657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.821657 (E_RNA) where: Base-Base interactions energy: -516.920 where: short stacking energy: -206.710 Base-Backbone interact. energy: -0.977 local terms energy: -228.924235 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -56.460 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -769.807828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.807828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807828 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.066 local terms energy: -231.298950 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -38.889 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -705.381418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.381418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981418 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -181.772 Base-Backbone interact. energy: -1.056 local terms energy: -188.225997 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -44.835 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1086.680213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.880213 (E_RNA) where: Base-Base interactions energy: -653.765 where: short stacking energy: -283.723 Base-Backbone interact. energy: -1.589 local terms energy: -294.527059 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 0.950000 Total energy: -1079.969356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.969356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.969356 (E_RNA) where: Base-Base interactions energy: -664.066 where: short stacking energy: -294.477 Base-Backbone interact. energy: 0.183 local terms energy: -281.086016 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -80.436 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: 440 Temperature: 1.000000 Total energy: -1054.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.931053 (E_RNA) where: Base-Base interactions energy: -626.848 where: short stacking energy: -278.037 Base-Backbone interact. energy: -1.027 local terms energy: -290.056004 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -84.263 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 1.050000 Total energy: -971.495528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.495528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.295528 (E_RNA) where: Base-Base interactions energy: -583.455 where: short stacking energy: -250.070 Base-Backbone interact. energy: -1.973 local terms energy: -252.867445 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -70.826 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: 440 Temperature: 1.100000 Total energy: -988.094706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.094706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.094706 (E_RNA) where: Base-Base interactions energy: -582.638 where: short stacking energy: -227.848 Base-Backbone interact. energy: -1.007 local terms energy: -269.449485 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -61.115 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -936.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.794230 (E_RNA) where: Base-Base interactions energy: -558.847 where: short stacking energy: -242.102 Base-Backbone interact. energy: -0.664 local terms energy: -249.282512 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -66.311 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -912.860295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.860295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.060295 (E_RNA) where: Base-Base interactions energy: -532.116 where: short stacking energy: -215.995 Base-Backbone interact. energy: -2.069 local terms energy: -241.875643 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 1.250000 Total energy: -822.746609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.546609 (E_RNA) where: Base-Base interactions energy: -473.134 where: short stacking energy: -206.192 Base-Backbone interact. energy: -0.115 local terms energy: -216.297333 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -52.609 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -731.425249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825249 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -182.487 Base-Backbone interact. energy: 0.513 local terms energy: -228.777958 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -49.395 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -701.024968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.024968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024968 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -149.975 Base-Backbone interact. energy: 1.239 local terms energy: -209.223325 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -34.662 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: 441 Temperature: 0.900000 Total energy: -1099.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.276668 (E_RNA) where: Base-Base interactions energy: -671.813 where: short stacking energy: -301.512 Base-Backbone interact. energy: 0.521 local terms energy: -292.984398 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -85.055 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: 441 Temperature: 0.950000 Total energy: -1089.700960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.900960 (E_RNA) where: Base-Base interactions energy: -662.508 where: short stacking energy: -275.679 Base-Backbone interact. energy: 0.730 local terms energy: -291.122627 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: -136.800 (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: 441 Temperature: 1.000000 Total energy: -1048.421694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.421694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.421694 (E_RNA) where: Base-Base interactions energy: -632.042 where: short stacking energy: -276.618 Base-Backbone interact. energy: -1.185 local terms energy: -280.193805 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -79.723 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: 441 Temperature: 1.050000 Total energy: -1030.585473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.585473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.585473 (E_RNA) where: Base-Base interactions energy: -618.109 where: short stacking energy: -277.737 Base-Backbone interact. energy: -0.827 local terms energy: -276.649600 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -81.503 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -949.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.401777 (E_RNA) where: Base-Base interactions energy: -544.607 where: short stacking energy: -240.018 Base-Backbone interact. energy: -1.011 local terms energy: -266.784243 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: -136.800 (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: 441 Temperature: 1.150000 Total energy: -966.940208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.940208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.140208 (E_RNA) where: Base-Base interactions energy: -581.404 where: short stacking energy: -242.300 Base-Backbone interact. energy: 0.322 local terms energy: -258.058691 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -68.916 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -899.936112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.936112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.936112 (E_RNA) where: Base-Base interactions energy: -524.548 where: short stacking energy: -204.371 Base-Backbone interact. energy: -1.386 local terms energy: -239.002533 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -56.350 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -805.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.041420 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -183.688 Base-Backbone interact. energy: -1.482 local terms energy: -219.045685 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -34.998 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: 441 Temperature: 1.300000 Total energy: -737.108811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.108811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108811 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -187.219 Base-Backbone interact. energy: 0.399 local terms energy: -209.743513 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -33.799 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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -734.421309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.421309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421309 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.751 local terms energy: -202.356910 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -41.127 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: 442 Temperature: 0.900000 Total energy: -1071.160560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.160560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.960560 (E_RNA) where: Base-Base interactions energy: -651.722 where: short stacking energy: -283.493 Base-Backbone interact. energy: -1.509 local terms energy: -284.729549 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -80.725 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1082.473941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.473941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.073941 (E_RNA) where: Base-Base interactions energy: -679.661 where: short stacking energy: -277.736 Base-Backbone interact. energy: -0.543 local terms energy: -270.869620 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -75.401 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1063.698277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.698277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.498277 (E_RNA) where: Base-Base interactions energy: -626.896 where: short stacking energy: -275.026 Base-Backbone interact. energy: 0.269 local terms energy: -303.871295 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -84.950 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: 442 Temperature: 1.050000 Total energy: -1029.568412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.568412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.368412 (E_RNA) where: Base-Base interactions energy: -604.458 where: short stacking energy: -260.011 Base-Backbone interact. energy: -0.861 local terms energy: -291.049602 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -81.206 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -967.508302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.508302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.708302 (E_RNA) where: Base-Base interactions energy: -565.565 where: short stacking energy: -243.337 Base-Backbone interact. energy: -2.793 local terms energy: -271.350603 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -67.203 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: 442 Temperature: 1.150000 Total energy: -946.274345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.274345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.274345 (E_RNA) where: Base-Base interactions energy: -549.923 where: short stacking energy: -228.848 Base-Backbone interact. energy: -2.201 local terms energy: -259.149579 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -69.286 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -919.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.877747 (E_RNA) where: Base-Base interactions energy: -550.609 where: short stacking energy: -223.260 Base-Backbone interact. energy: -0.938 local terms energy: -233.331141 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -60.134 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -838.554759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.554759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.354759 (E_RNA) where: Base-Base interactions energy: -485.229 where: short stacking energy: -201.703 Base-Backbone interact. energy: -0.644 local terms energy: -219.481934 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -54.354 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -747.671476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271476 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -167.704 Base-Backbone interact. energy: -1.643 local terms energy: -220.734602 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -32.905 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -731.495556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.495556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495556 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -187.385 Base-Backbone interact. energy: -1.269 local terms energy: -207.222962 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -42.573 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1088.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.347472 (E_RNA) where: Base-Base interactions energy: -655.188 where: short stacking energy: -285.708 Base-Backbone interact. energy: 0.339 local terms energy: -296.498223 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -81.523 Dist. restrs. and SS energy: -136.800 (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: 443 Temperature: 0.950000 Total energy: -1066.115686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.115686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.115686 (E_RNA) where: Base-Base interactions energy: -625.734 where: short stacking energy: -281.936 Base-Backbone interact. energy: 0.162 local terms energy: -305.543881 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -86.450 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: 443 Temperature: 1.000000 Total energy: -1055.837586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.837586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.837586 (E_RNA) where: Base-Base interactions energy: -645.605 where: short stacking energy: -261.023 Base-Backbone interact. energy: -1.064 local terms energy: -274.168303 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -70.948 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: 443 Temperature: 1.050000 Total energy: -1018.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.584310 (E_RNA) where: Base-Base interactions energy: -608.977 where: short stacking energy: -255.676 Base-Backbone interact. energy: -0.429 local terms energy: -274.178334 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -78.280 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -977.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.269719 (E_RNA) where: Base-Base interactions energy: -573.807 where: short stacking energy: -266.550 Base-Backbone interact. energy: -1.809 local terms energy: -273.653002 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -75.041 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: 443 Temperature: 1.150000 Total energy: -932.944842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.944842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.944842 (E_RNA) where: Base-Base interactions energy: -539.237 where: short stacking energy: -234.663 Base-Backbone interact. energy: -1.427 local terms energy: -257.280666 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -67.342 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -933.984273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.984273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.984273 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -237.774 Base-Backbone interact. energy: -1.354 local terms energy: -251.055195 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -72.175 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -882.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.392027 (E_RNA) where: Base-Base interactions energy: -506.049 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.782 local terms energy: -237.560693 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -136.800 (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: 443 Temperature: 1.300000 Total energy: -748.361309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361309 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -171.808 Base-Backbone interact. energy: -1.021 local terms energy: -209.606252 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -33.011 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -724.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650090 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -190.095 Base-Backbone interact. energy: -2.271 local terms energy: -191.463047 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -43.414 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1081.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.161192 (E_RNA) where: Base-Base interactions energy: -651.576 where: short stacking energy: -284.579 Base-Backbone interact. energy: -0.480 local terms energy: -293.105218 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -83.136 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: 444 Temperature: 0.950000 Total energy: -1073.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.779737 (E_RNA) where: Base-Base interactions energy: -652.204 where: short stacking energy: -272.278 Base-Backbone interact. energy: -0.627 local terms energy: -285.949167 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -79.821 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: 444 Temperature: 1.000000 Total energy: -1057.473054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.273054 (E_RNA) where: Base-Base interactions energy: -643.856 where: short stacking energy: -268.735 Base-Backbone interact. energy: -4.176 local terms energy: -276.241519 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -77.947 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: 444 Temperature: 1.050000 Total energy: -1008.326159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.326159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.526159 (E_RNA) where: Base-Base interactions energy: -614.129 where: short stacking energy: -256.580 Base-Backbone interact. energy: -0.477 local terms energy: -256.920484 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: -136.800 (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: 444 Temperature: 1.100000 Total energy: -981.610032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.610032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.610032 (E_RNA) where: Base-Base interactions energy: -587.341 where: short stacking energy: -261.879 Base-Backbone interact. energy: -0.249 local terms energy: -259.020041 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -70.328 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -931.666037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.666037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.666037 (E_RNA) where: Base-Base interactions energy: -547.940 where: short stacking energy: -240.140 Base-Backbone interact. energy: -0.481 local terms energy: -248.245776 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -65.073 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -921.235191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.235191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.635191 (E_RNA) where: Base-Base interactions energy: -560.470 where: short stacking energy: -236.545 Base-Backbone interact. energy: 3.344 local terms energy: -234.509647 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -64.682 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -849.618108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.618108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.218108 (E_RNA) where: Base-Base interactions energy: -486.272 where: short stacking energy: -207.932 Base-Backbone interact. energy: 0.908 local terms energy: -232.854230 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.769 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -752.344149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.344149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.944149 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -182.978 Base-Backbone interact. energy: 1.183 local terms energy: -212.932173 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -42.402 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -757.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.732204 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.833 local terms energy: -217.847779 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -38.847 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1086.418191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.418191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.218191 (E_RNA) where: Base-Base interactions energy: -653.643 where: short stacking energy: -291.444 Base-Backbone interact. energy: -0.462 local terms energy: -299.113039 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -87.773 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: 445 Temperature: 0.950000 Total energy: -1063.147634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.147634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.147634 (E_RNA) where: Base-Base interactions energy: -641.944 where: short stacking energy: -273.870 Base-Backbone interact. energy: -2.168 local terms energy: -284.035371 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -78.610 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: 445 Temperature: 1.000000 Total energy: -1068.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.128948 (E_RNA) where: Base-Base interactions energy: -656.775 where: short stacking energy: -267.682 Base-Backbone interact. energy: -3.680 local terms energy: -272.673932 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -75.061 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: 445 Temperature: 1.050000 Total energy: -1032.548536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.548536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.548536 (E_RNA) where: Base-Base interactions energy: -628.534 where: short stacking energy: -274.853 Base-Backbone interact. energy: 2.128 local terms energy: -271.141750 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -77.068 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -967.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.096320 (E_RNA) where: Base-Base interactions energy: -579.189 where: short stacking energy: -241.490 Base-Backbone interact. energy: 2.011 local terms energy: -256.918917 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -64.869 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: 445 Temperature: 1.150000 Total energy: -909.369639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.369639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.169639 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -223.847 Base-Backbone interact. energy: -1.724 local terms energy: -259.628707 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -60.537 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: 445 Temperature: 1.200000 Total energy: -928.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.875910 (E_RNA) where: Base-Base interactions energy: -544.627 where: short stacking energy: -234.477 Base-Backbone interact. energy: -0.138 local terms energy: -250.110441 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -61.336 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -863.151184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.751184 (E_RNA) where: Base-Base interactions energy: -504.742 where: short stacking energy: -226.492 Base-Backbone interact. energy: -1.313 local terms energy: -225.695830 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.240 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -753.252662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.852662 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -196.267 Base-Backbone interact. energy: -1.694 local terms energy: -212.676342 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -47.734 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -746.882553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882553 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.423 local terms energy: -203.710149 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.736 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1068.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.138973 (E_RNA) where: Base-Base interactions energy: -636.517 where: short stacking energy: -264.104 Base-Backbone interact. energy: 0.198 local terms energy: -295.819387 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -48.821 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1067.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.918728 (E_RNA) where: Base-Base interactions energy: -640.160 where: short stacking energy: -284.859 Base-Backbone interact. energy: -0.471 local terms energy: -290.287610 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: -136.800 (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: 446 Temperature: 1.000000 Total energy: -1056.226129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.226129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.226129 (E_RNA) where: Base-Base interactions energy: -641.922 where: short stacking energy: -256.138 Base-Backbone interact. energy: -0.172 local terms energy: -279.132781 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -77.235 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: 446 Temperature: 1.050000 Total energy: -1033.398284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.398284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.398284 (E_RNA) where: Base-Base interactions energy: -615.965 where: short stacking energy: -269.626 Base-Backbone interact. energy: -0.933 local terms energy: -281.500194 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -75.108 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1003.672816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.672816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.272816 (E_RNA) where: Base-Base interactions energy: -594.062 where: short stacking energy: -243.845 Base-Backbone interact. energy: -0.549 local terms energy: -277.662352 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -71.794 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: 446 Temperature: 1.150000 Total energy: -920.345717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.345717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.545717 (E_RNA) where: Base-Base interactions energy: -512.789 where: short stacking energy: -201.068 Base-Backbone interact. energy: -1.503 local terms energy: -269.253865 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: -136.800 (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: 446 Temperature: 1.200000 Total energy: -887.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.761802 (E_RNA) where: Base-Base interactions energy: -525.624 where: short stacking energy: -219.089 Base-Backbone interact. energy: 2.929 local terms energy: -232.067262 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -62.100 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -869.506756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.506756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.306756 (E_RNA) where: Base-Base interactions energy: -510.038 where: short stacking energy: -215.626 Base-Backbone interact. energy: -0.546 local terms energy: -225.722221 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -52.217 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -740.064606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.064606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.264606 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -176.463 Base-Backbone interact. energy: 0.676 local terms energy: -194.620115 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: -136.800 (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: 446 Temperature: 1.350000 Total energy: -727.605678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.605678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805678 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -180.629 Base-Backbone interact. energy: -0.558 local terms energy: -212.691455 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -44.919 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: 447 Temperature: 0.900000 Total energy: -1071.655199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.655199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.855199 (E_RNA) where: Base-Base interactions energy: -630.434 where: short stacking energy: -270.292 Base-Backbone interact. energy: -0.550 local terms energy: -303.871375 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 0.950000 Total energy: -1049.053153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.053153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.253153 (E_RNA) where: Base-Base interactions energy: -626.352 where: short stacking energy: -286.971 Base-Backbone interact. energy: 0.938 local terms energy: -286.839183 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 1.000000 Total energy: -1067.640696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.640696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.640696 (E_RNA) where: Base-Base interactions energy: -641.741 where: short stacking energy: -265.621 Base-Backbone interact. energy: -1.206 local terms energy: -289.693757 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -79.250 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1010.446080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.446080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.446080 (E_RNA) where: Base-Base interactions energy: -609.133 where: short stacking energy: -245.651 Base-Backbone interact. energy: -2.031 local terms energy: -264.281850 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -70.974 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -990.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.111921 (E_RNA) where: Base-Base interactions energy: -573.549 where: short stacking energy: -246.677 Base-Backbone interact. energy: -1.046 local terms energy: -280.516791 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -71.413 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -925.483612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.483612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.283612 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -217.824 Base-Backbone interact. energy: -1.530 local terms energy: -239.146547 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -62.903 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: 447 Temperature: 1.200000 Total energy: -880.527562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.527562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.327562 (E_RNA) where: Base-Base interactions energy: -501.516 where: short stacking energy: -202.209 Base-Backbone interact. energy: 0.781 local terms energy: -246.592444 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -57.391 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -877.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.494251 (E_RNA) where: Base-Base interactions energy: -490.780 where: short stacking energy: -198.931 Base-Backbone interact. energy: -1.277 local terms energy: -250.437386 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -54.126 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -753.308298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.108298 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -187.904 Base-Backbone interact. energy: -0.298 local terms energy: -218.007302 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -34.100 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -688.934599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534599 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.646 local terms energy: -181.329024 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -34.452 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1087.109083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.109083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.309083 (E_RNA) where: Base-Base interactions energy: -645.097 where: short stacking energy: -283.138 Base-Backbone interact. energy: -0.301 local terms energy: -304.911796 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: -136.800 (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: 448 Temperature: 0.950000 Total energy: -1053.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.367329 (E_RNA) where: Base-Base interactions energy: -634.189 where: short stacking energy: -271.379 Base-Backbone interact. energy: -1.760 local terms energy: -280.417907 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: -136.800 (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: 448 Temperature: 1.000000 Total energy: -1063.849774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.849774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.049774 (E_RNA) where: Base-Base interactions energy: -658.237 where: short stacking energy: -267.330 Base-Backbone interact. energy: -0.387 local terms energy: -268.425925 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -77.432 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1028.400920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.400920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.400920 (E_RNA) where: Base-Base interactions energy: -624.511 where: short stacking energy: -265.353 Base-Backbone interact. energy: -0.388 local terms energy: -268.501700 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -79.627 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -993.881750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.881750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.681750 (E_RNA) where: Base-Base interactions energy: -588.037 where: short stacking energy: -261.568 Base-Backbone interact. energy: -0.370 local terms energy: -272.275006 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -76.932 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: 448 Temperature: 1.150000 Total energy: -950.821918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.821918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.821918 (E_RNA) where: Base-Base interactions energy: -568.332 where: short stacking energy: -244.685 Base-Backbone interact. energy: -1.617 local terms energy: -245.873005 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -65.743 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -880.370062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.370062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.370062 (E_RNA) where: Base-Base interactions energy: -510.107 where: short stacking energy: -217.877 Base-Backbone interact. energy: -0.385 local terms energy: -234.878328 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -60.195 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -879.920925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.920925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.120925 (E_RNA) where: Base-Base interactions energy: -520.717 where: short stacking energy: -208.961 Base-Backbone interact. energy: -1.583 local terms energy: -220.820546 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: -136.800 (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: 448 Temperature: 1.300000 Total energy: -778.825479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.825479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.825479 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -189.474 Base-Backbone interact. energy: -1.684 local terms energy: -202.813297 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -35.978 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -703.896480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.896480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896480 (E_RNA) where: Base-Base interactions energy: -380.126 where: short stacking energy: -173.904 Base-Backbone interact. energy: 3.488 local terms energy: -201.258600 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -29.788 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1082.667481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.667481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.667481 (E_RNA) where: Base-Base interactions energy: -645.362 where: short stacking energy: -298.651 Base-Backbone interact. energy: -1.362 local terms energy: -300.943147 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -86.594 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: 449 Temperature: 0.950000 Total energy: -1032.627789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.627789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.827789 (E_RNA) where: Base-Base interactions energy: -627.226 where: short stacking energy: -254.096 Base-Backbone interact. energy: 0.479 local terms energy: -269.080788 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: -136.800 (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: 449 Temperature: 1.000000 Total energy: -1028.258486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.258486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.458486 (E_RNA) where: Base-Base interactions energy: -633.656 where: short stacking energy: -243.331 Base-Backbone interact. energy: -2.227 local terms energy: -255.575528 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: -136.800 (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: 449 Temperature: 1.050000 Total energy: -1008.940599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.940599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.940599 (E_RNA) where: Base-Base interactions energy: -609.474 where: short stacking energy: -256.949 Base-Backbone interact. energy: 1.505 local terms energy: -265.971591 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -74.993 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -969.624510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.624510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.224510 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -247.685 Base-Backbone interact. energy: -0.931 local terms energy: -257.471531 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -65.117 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -907.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.506041 (E_RNA) where: Base-Base interactions energy: -518.591 where: short stacking energy: -203.762 Base-Backbone interact. energy: -1.167 local terms energy: -252.747518 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -59.836 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -906.647518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.647518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.447518 (E_RNA) where: Base-Base interactions energy: -530.695 where: short stacking energy: -217.181 Base-Backbone interact. energy: -0.215 local terms energy: -242.537795 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -57.394 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -881.846262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.846262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.446262 (E_RNA) where: Base-Base interactions energy: -515.895 where: short stacking energy: -225.892 Base-Backbone interact. energy: 0.079 local terms energy: -234.630316 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -58.315 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -754.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.161313 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -182.396 Base-Backbone interact. energy: 0.293 local terms energy: -207.390241 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.816 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -718.592022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.592022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592022 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -168.645 Base-Backbone interact. energy: -1.255 local terms energy: -204.325954 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -39.920 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1082.209061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.209061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.209061 (E_RNA) where: Base-Base interactions energy: -643.925 where: short stacking energy: -291.722 Base-Backbone interact. energy: -0.205 local terms energy: -303.079412 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -90.212 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: 450 Temperature: 0.950000 Total energy: -1048.974276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.974276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.774276 (E_RNA) where: Base-Base interactions energy: -629.913 where: short stacking energy: -263.786 Base-Backbone interact. energy: -0.051 local terms energy: -285.810701 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -68.237 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: 450 Temperature: 1.000000 Total energy: -1026.534703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.534703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.734703 (E_RNA) where: Base-Base interactions energy: -619.778 where: short stacking energy: -259.367 Base-Backbone interact. energy: -2.248 local terms energy: -267.708780 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: -136.800 (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: 450 Temperature: 1.050000 Total energy: -1015.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.289752 (E_RNA) where: Base-Base interactions energy: -615.246 where: short stacking energy: -264.429 Base-Backbone interact. energy: -0.953 local terms energy: -266.091158 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -71.950 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -954.909921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.909921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.109921 (E_RNA) where: Base-Base interactions energy: -566.629 where: short stacking energy: -246.445 Base-Backbone interact. energy: -0.177 local terms energy: -251.303338 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -136.800 (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: 450 Temperature: 1.150000 Total energy: -914.152626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.952626 (E_RNA) where: Base-Base interactions energy: -529.501 where: short stacking energy: -230.085 Base-Backbone interact. energy: -0.424 local terms energy: -251.028134 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -64.639 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -881.862407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.862407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.462407 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -229.366 Base-Backbone interact. energy: 1.418 local terms energy: -238.901445 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -58.906 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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -889.811761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.811761 (E_RNA) where: Base-Base interactions energy: -514.757 where: short stacking energy: -212.914 Base-Backbone interact. energy: -0.829 local terms energy: -239.226307 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -59.129 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -745.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250557 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -186.286 Base-Backbone interact. energy: -0.858 local terms energy: -201.075015 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -37.449 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -734.108186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508186 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -175.962 Base-Backbone interact. energy: 4.459 local terms energy: -219.205906 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -51.800 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: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1071.742028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.742028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.942028 (E_RNA) where: Base-Base interactions energy: -648.971 where: short stacking energy: -296.399 Base-Backbone interact. energy: -0.725 local terms energy: -285.245791 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -91.443 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1047.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.453876 (E_RNA) where: Base-Base interactions energy: -626.122 where: short stacking energy: -278.391 Base-Backbone interact. energy: -1.436 local terms energy: -282.896440 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: -136.800 (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: 451 Temperature: 1.000000 Total energy: -1034.326390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.326390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.326390 (E_RNA) where: Base-Base interactions energy: -614.054 where: short stacking energy: -256.839 Base-Backbone interact. energy: -1.415 local terms energy: -283.857359 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -67.363 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: 451 Temperature: 1.050000 Total energy: -1040.072214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.072214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.272214 (E_RNA) where: Base-Base interactions energy: -628.426 where: short stacking energy: -250.831 Base-Backbone interact. energy: -0.543 local terms energy: -274.302840 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -72.158 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -985.839900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.839900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.839900 (E_RNA) where: Base-Base interactions energy: -584.445 where: short stacking energy: -245.734 Base-Backbone interact. energy: 0.016 local terms energy: -266.411429 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -76.689 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: 451 Temperature: 1.150000 Total energy: -901.264321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.264321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.464321 (E_RNA) where: Base-Base interactions energy: -510.559 where: short stacking energy: -221.073 Base-Backbone interact. energy: -1.526 local terms energy: -252.379662 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: -136.800 (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: 451 Temperature: 1.200000 Total energy: -875.389532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.989532 (E_RNA) where: Base-Base interactions energy: -502.452 where: short stacking energy: -216.660 Base-Backbone interact. energy: -0.591 local terms energy: -240.946500 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -61.834 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -863.408154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.408154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.808154 (E_RNA) where: Base-Base interactions energy: -495.380 where: short stacking energy: -216.193 Base-Backbone interact. energy: -0.161 local terms energy: -238.267117 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -55.784 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -736.263175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.263175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463175 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -172.972 Base-Backbone interact. energy: 0.013 local terms energy: -202.106496 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -136.800 (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: 451 Temperature: 1.350000 Total energy: -730.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212458 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -183.266 Base-Backbone interact. energy: -0.874 local terms energy: -200.245609 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -41.440 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1075.488667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.488667 (E_RNA) where: Base-Base interactions energy: -649.908 where: short stacking energy: -265.236 Base-Backbone interact. energy: 0.012 local terms energy: -290.593218 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -74.942 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: 452 Temperature: 0.950000 Total energy: -1053.237092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.237092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.437092 (E_RNA) where: Base-Base interactions energy: -630.080 where: short stacking energy: -282.622 Base-Backbone interact. energy: -0.782 local terms energy: -285.574386 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: -136.800 (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: 452 Temperature: 1.000000 Total energy: -1048.134440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.134440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.334440 (E_RNA) where: Base-Base interactions energy: -606.384 where: short stacking energy: -262.453 Base-Backbone interact. energy: -0.767 local terms energy: -304.183318 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: -136.800 (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: 452 Temperature: 1.050000 Total energy: -1012.302935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.302935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.302935 (E_RNA) where: Base-Base interactions energy: -609.419 where: short stacking energy: -241.660 Base-Backbone interact. energy: -0.591 local terms energy: -267.292756 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -76.983 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -986.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.869374 (E_RNA) where: Base-Base interactions energy: -587.435 where: short stacking energy: -261.868 Base-Backbone interact. energy: -0.077 local terms energy: -264.357395 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -77.274 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: 452 Temperature: 1.150000 Total energy: -936.214563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.214563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.214563 (E_RNA) where: Base-Base interactions energy: -558.931 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.951 local terms energy: -241.331819 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -62.694 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -910.862850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.862850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.862850 (E_RNA) where: Base-Base interactions energy: -520.918 where: short stacking energy: -225.134 Base-Backbone interact. energy: -0.906 local terms energy: -254.038659 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -69.350 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -848.240757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.240757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.440757 (E_RNA) where: Base-Base interactions energy: -475.582 where: short stacking energy: -197.510 Base-Backbone interact. energy: 0.271 local terms energy: -236.129857 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: -136.800 (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: 452 Temperature: 1.300000 Total energy: -729.800836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400836 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -184.265 Base-Backbone interact. energy: -2.213 local terms energy: -206.213988 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -37.324 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -722.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605642 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -181.884 Base-Backbone interact. energy: -1.873 local terms energy: -182.738207 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 0.900000 Total energy: -1087.275654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.275654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.475654 (E_RNA) where: Base-Base interactions energy: -653.523 where: short stacking energy: -276.562 Base-Backbone interact. energy: -1.945 local terms energy: -295.007075 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 0.950000 Total energy: -1069.515939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.515939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.715939 (E_RNA) where: Base-Base interactions energy: -623.395 where: short stacking energy: -267.437 Base-Backbone interact. energy: -0.255 local terms energy: -309.066385 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.000000 Total energy: -1036.763066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.763066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.963066 (E_RNA) where: Base-Base interactions energy: -632.447 where: short stacking energy: -277.261 Base-Backbone interact. energy: 1.255 local terms energy: -268.771053 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.050000 Total energy: -1027.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.696391 (E_RNA) where: Base-Base interactions energy: -615.874 where: short stacking energy: -257.843 Base-Backbone interact. energy: -0.764 local terms energy: -274.058416 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.100000 Total energy: -994.208547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.008547 (E_RNA) where: Base-Base interactions energy: -609.170 where: short stacking energy: -245.373 Base-Backbone interact. energy: -1.415 local terms energy: -250.423993 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -74.199 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -909.661784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.661784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.861784 (E_RNA) where: Base-Base interactions energy: -529.147 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.275 local terms energy: -243.439900 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.200000 Total energy: -931.276371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.076371 (E_RNA) where: Base-Base interactions energy: -550.097 where: short stacking energy: -232.154 Base-Backbone interact. energy: -0.625 local terms energy: -247.354390 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -62.122 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -847.087817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.087817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087817 (E_RNA) where: Base-Base interactions energy: -482.248 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.315 local terms energy: -229.525165 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -54.935 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: 453 Temperature: 1.300000 Total energy: -742.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.397269 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -186.375 Base-Backbone interact. energy: -0.393 local terms energy: -213.653039 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -45.568 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -717.203268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.203268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003268 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -158.181 Base-Backbone interact. energy: 5.349 local terms energy: -203.921828 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -35.432 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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1087.654255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.654255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.654255 (E_RNA) where: Base-Base interactions energy: -662.365 where: short stacking energy: -277.043 Base-Backbone interact. energy: -2.487 local terms energy: -287.802432 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -77.158 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: 454 Temperature: 0.950000 Total energy: -1070.009607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.209607 (E_RNA) where: Base-Base interactions energy: -642.288 where: short stacking energy: -279.831 Base-Backbone interact. energy: -0.612 local terms energy: -290.309678 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 1.000000 Total energy: -1046.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.940904 (E_RNA) where: Base-Base interactions energy: -640.432 where: short stacking energy: -272.703 Base-Backbone interact. energy: -0.326 local terms energy: -269.182315 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 1.050000 Total energy: -1024.216399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.816399 (E_RNA) where: Base-Base interactions energy: -624.264 where: short stacking energy: -271.413 Base-Backbone interact. energy: 0.819 local terms energy: -269.371246 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -76.841 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1017.570242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.570242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.770242 (E_RNA) where: Base-Base interactions energy: -598.750 where: short stacking energy: -260.064 Base-Backbone interact. energy: -1.830 local terms energy: -280.190457 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -74.611 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -908.646976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.646976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.246976 (E_RNA) where: Base-Base interactions energy: -526.239 where: short stacking energy: -231.015 Base-Backbone interact. energy: -2.624 local terms energy: -248.384052 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -62.374 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -911.249542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.249542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.449542 (E_RNA) where: Base-Base interactions energy: -528.222 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.445 local terms energy: -244.782584 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 1.250000 Total energy: -851.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.257068 (E_RNA) where: Base-Base interactions energy: -504.027 where: short stacking energy: -208.335 Base-Backbone interact. energy: -0.454 local terms energy: -215.775753 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -49.455 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -732.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834254 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -157.566 Base-Backbone interact. energy: 1.575 local terms energy: -199.059096 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -32.190 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -715.758766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.758766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558766 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -183.197 Base-Backbone interact. energy: 2.788 local terms energy: -220.909475 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -51.312 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1086.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.630279 (E_RNA) where: Base-Base interactions energy: -658.717 where: short stacking energy: -279.602 Base-Backbone interact. energy: -0.975 local terms energy: -291.937647 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -78.682 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1065.378299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.378299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.178299 (E_RNA) where: Base-Base interactions energy: -632.655 where: short stacking energy: -268.099 Base-Backbone interact. energy: -1.412 local terms energy: -298.111645 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -80.130 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: 455 Temperature: 1.000000 Total energy: -1053.054928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.054928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.054928 (E_RNA) where: Base-Base interactions energy: -638.470 where: short stacking energy: -286.412 Base-Backbone interact. energy: 0.390 local terms energy: -279.974795 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -86.315 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -995.457955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.457955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.457955 (E_RNA) where: Base-Base interactions energy: -584.012 where: short stacking energy: -252.546 Base-Backbone interact. energy: -2.322 local terms energy: -274.123587 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -77.090 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -982.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.268922 (E_RNA) where: Base-Base interactions energy: -586.990 where: short stacking energy: -241.029 Base-Backbone interact. energy: -1.251 local terms energy: -259.028806 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -64.613 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: 455 Temperature: 1.150000 Total energy: -915.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.054505 (E_RNA) where: Base-Base interactions energy: -535.853 where: short stacking energy: -221.554 Base-Backbone interact. energy: -2.576 local terms energy: -241.625422 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -60.702 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -879.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.695419 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -209.530 Base-Backbone interact. energy: -1.355 local terms energy: -224.050810 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -51.195 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -836.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.657742 (E_RNA) where: Base-Base interactions energy: -480.787 where: short stacking energy: -187.868 Base-Backbone interact. energy: -1.703 local terms energy: -224.167559 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -53.953 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -764.123923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.123923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723923 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -189.767 Base-Backbone interact. energy: -0.057 local terms energy: -215.519569 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -42.030 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -728.541096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.541096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741096 (E_RNA) where: Base-Base interactions energy: -403.142 where: short stacking energy: -172.700 Base-Backbone interact. energy: -2.789 local terms energy: -194.809863 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -44.570 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1085.268593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.268593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.468593 (E_RNA) where: Base-Base interactions energy: -655.333 where: short stacking energy: -278.015 Base-Backbone interact. energy: -0.501 local terms energy: -292.635310 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 0.950000 Total energy: -1057.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.276564 (E_RNA) where: Base-Base interactions energy: -639.822 where: short stacking energy: -266.551 Base-Backbone interact. energy: -0.506 local terms energy: -283.948880 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -76.932 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: 456 Temperature: 1.000000 Total energy: -1046.543177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.543177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.543178 (E_RNA) where: Base-Base interactions energy: -638.688 where: short stacking energy: -277.426 Base-Backbone interact. energy: 1.188 local terms energy: -274.042893 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -82.450 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1025.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.123853 (E_RNA) where: Base-Base interactions energy: -602.310 where: short stacking energy: -276.872 Base-Backbone interact. energy: -0.728 local terms energy: -286.086547 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.100000 Total energy: -984.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.149569 (E_RNA) where: Base-Base interactions energy: -591.784 where: short stacking energy: -249.070 Base-Backbone interact. energy: -1.005 local terms energy: -255.360522 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.150000 Total energy: -927.092287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.092287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.292287 (E_RNA) where: Base-Base interactions energy: -526.831 where: short stacking energy: -239.645 Base-Backbone interact. energy: 3.209 local terms energy: -266.670708 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.200000 Total energy: -909.728378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.728378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.128378 (E_RNA) where: Base-Base interactions energy: -530.370 where: short stacking energy: -222.934 Base-Backbone interact. energy: -0.404 local terms energy: -249.353861 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -60.403 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -859.618993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.618993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.618993 (E_RNA) where: Base-Base interactions energy: -496.732 where: short stacking energy: -201.438 Base-Backbone interact. energy: -0.625 local terms energy: -227.262139 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -53.620 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: 456 Temperature: 1.300000 Total energy: -744.607147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.007147 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -177.315 Base-Backbone interact. energy: 0.007 local terms energy: -235.056024 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -49.398 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -718.109736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.109736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909736 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -175.811 Base-Backbone interact. energy: -2.148 local terms energy: -181.715153 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -34.779 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1099.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.095314 (E_RNA) where: Base-Base interactions energy: -658.517 where: short stacking energy: -278.582 Base-Backbone interact. energy: -1.243 local terms energy: -304.334408 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -84.565 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: 457 Temperature: 0.950000 Total energy: -1049.588866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.588866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.588866 (E_RNA) where: Base-Base interactions energy: -625.847 where: short stacking energy: -266.424 Base-Backbone interact. energy: -1.450 local terms energy: -287.291809 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -75.860 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: 457 Temperature: 1.000000 Total energy: -1054.454975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.454975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.654975 (E_RNA) where: Base-Base interactions energy: -632.494 where: short stacking energy: -276.863 Base-Backbone interact. energy: -0.043 local terms energy: -285.118594 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: -136.800 (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: 457 Temperature: 1.050000 Total energy: -1015.018302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.018302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.018302 (E_RNA) where: Base-Base interactions energy: -603.022 where: short stacking energy: -273.034 Base-Backbone interact. energy: 0.013 local terms energy: -277.009851 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -74.982 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -996.846375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.846375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.046375 (E_RNA) where: Base-Base interactions energy: -595.150 where: short stacking energy: -255.036 Base-Backbone interact. energy: -0.595 local terms energy: -264.301018 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: -136.800 (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: 457 Temperature: 1.150000 Total energy: -939.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.654551 (E_RNA) where: Base-Base interactions energy: -544.569 where: short stacking energy: -242.254 Base-Backbone interact. energy: -1.670 local terms energy: -258.415242 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -67.566 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -929.089027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.089027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.089027 (E_RNA) where: Base-Base interactions energy: -535.788 where: short stacking energy: -213.567 Base-Backbone interact. energy: -0.055 local terms energy: -258.245648 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -63.608 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -839.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097929 (E_RNA) where: Base-Base interactions energy: -467.569 where: short stacking energy: -191.685 Base-Backbone interact. energy: -2.044 local terms energy: -234.484014 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -52.394 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: 457 Temperature: 1.300000 Total energy: -734.678385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.678385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.678385 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.914 local terms energy: -210.841973 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -45.518 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -711.615059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.615059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015059 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -161.878 Base-Backbone interact. energy: -1.760 local terms energy: -209.727578 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -36.283 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1103.842703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.842703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.042703 (E_RNA) where: Base-Base interactions energy: -671.734 where: short stacking energy: -285.955 Base-Backbone interact. energy: 0.585 local terms energy: -295.894063 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: -136.800 (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: 458 Temperature: 0.950000 Total energy: -1071.738799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.738799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.738799 (E_RNA) where: Base-Base interactions energy: -635.860 where: short stacking energy: -286.118 Base-Backbone interact. energy: 0.212 local terms energy: -301.091186 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -84.433 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: 458 Temperature: 1.000000 Total energy: -1052.956147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.956147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.556147 (E_RNA) where: Base-Base interactions energy: -639.110 where: short stacking energy: -256.367 Base-Backbone interact. energy: -0.162 local terms energy: -282.283812 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -73.043 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1024.621203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.621203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.221203 (E_RNA) where: Base-Base interactions energy: -627.882 where: short stacking energy: -267.507 Base-Backbone interact. energy: -0.632 local terms energy: -264.707880 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -79.119 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -991.339551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.339551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.339551 (E_RNA) where: Base-Base interactions energy: -583.723 where: short stacking energy: -255.404 Base-Backbone interact. energy: -1.191 local terms energy: -271.425149 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -73.891 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: 458 Temperature: 1.150000 Total energy: -881.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.436611 (E_RNA) where: Base-Base interactions energy: -506.923 where: short stacking energy: -216.948 Base-Backbone interact. energy: -0.476 local terms energy: -241.037744 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -58.336 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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -907.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.172252 (E_RNA) where: Base-Base interactions energy: -520.929 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.917 local terms energy: -254.326705 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -75.915 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -855.330607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.330607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.330607 (E_RNA) where: Base-Base interactions energy: -503.410 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.280 local terms energy: -216.641122 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -56.170 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -760.706268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.706268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.506268 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -185.587 Base-Backbone interact. energy: 0.178 local terms energy: -221.702635 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -37.406 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -719.141088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.141088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541088 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -180.570 Base-Backbone interact. energy: 0.120 local terms energy: -208.847302 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -46.037 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1110.596125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.596125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.796125 (E_RNA) where: Base-Base interactions energy: -683.066 where: short stacking energy: -282.840 Base-Backbone interact. energy: 1.726 local terms energy: -292.456602 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -76.328 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1058.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.197843 (E_RNA) where: Base-Base interactions energy: -618.869 where: short stacking energy: -269.914 Base-Backbone interact. energy: -0.531 local terms energy: -302.797516 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 1.000000 Total energy: -1020.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.339851 (E_RNA) where: Base-Base interactions energy: -607.555 where: short stacking energy: -256.317 Base-Backbone interact. energy: -1.430 local terms energy: -276.354866 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -75.415 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1015.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.594497 (E_RNA) where: Base-Base interactions energy: -585.358 where: short stacking energy: -261.727 Base-Backbone interact. energy: -1.067 local terms energy: -294.168987 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -85.305 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1009.641793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.641793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.841793 (E_RNA) where: Base-Base interactions energy: -612.533 where: short stacking energy: -262.080 Base-Backbone interact. energy: 1.355 local terms energy: -261.663890 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 1.150000 Total energy: -893.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.122871 (E_RNA) where: Base-Base interactions energy: -501.737 where: short stacking energy: -215.277 Base-Backbone interact. energy: -1.421 local terms energy: -258.964526 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -61.574 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -901.506010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.506010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.106010 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -225.670 Base-Backbone interact. energy: 0.033 local terms energy: -246.437455 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -52.836 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -825.456127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.456127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.656127 (E_RNA) where: Base-Base interactions energy: -476.077 where: short stacking energy: -197.377 Base-Backbone interact. energy: 0.382 local terms energy: -212.961723 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 1.300000 Total energy: -728.148600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.148600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548600 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -169.761 Base-Backbone interact. energy: -1.692 local terms energy: -193.524380 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -33.343 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -725.324321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.324321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324321 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.402 local terms energy: -213.372962 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -40.746 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1098.067301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.067301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.267301 (E_RNA) where: Base-Base interactions energy: -675.004 where: short stacking energy: -274.629 Base-Backbone interact. energy: -0.346 local terms energy: -285.917818 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: -136.800 (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: 460 Temperature: 0.950000 Total energy: -1051.425903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.625903 (E_RNA) where: Base-Base interactions energy: -618.854 where: short stacking energy: -264.544 Base-Backbone interact. energy: -0.483 local terms energy: -295.288713 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -77.171 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1045.294840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.294840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.294840 (E_RNA) where: Base-Base interactions energy: -632.954 where: short stacking energy: -271.853 Base-Backbone interact. energy: -2.466 local terms energy: -274.875118 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -79.057 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: 460 Temperature: 1.050000 Total energy: -1023.863242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.863242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.263242 (E_RNA) where: Base-Base interactions energy: -622.153 where: short stacking energy: -261.014 Base-Backbone interact. energy: -1.606 local terms energy: -270.503931 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -70.308 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -998.525232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.525232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.725232 (E_RNA) where: Base-Base interactions energy: -586.082 where: short stacking energy: -257.572 Base-Backbone interact. energy: -0.027 local terms energy: -275.615677 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: -136.800 (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: 460 Temperature: 1.150000 Total energy: -938.844773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.844773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.644773 (E_RNA) where: Base-Base interactions energy: -558.568 where: short stacking energy: -238.736 Base-Backbone interact. energy: -1.073 local terms energy: -246.003892 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -69.794 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -856.168908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.168908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.168908 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -201.271 Base-Backbone interact. energy: -0.456 local terms energy: -225.513547 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -42.714 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -808.513927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.513927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.513927 (E_RNA) where: Base-Base interactions energy: -458.822 where: short stacking energy: -211.198 Base-Backbone interact. energy: 0.108 local terms energy: -214.799632 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -51.084 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: 460 Temperature: 1.300000 Total energy: -740.193042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.193042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993043 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.553 local terms energy: -215.505211 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -48.621 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -706.488522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.488522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288522 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -162.259 Base-Backbone interact. energy: -1.785 local terms energy: -210.720575 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -30.263 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1092.445168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.445168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.645168 (E_RNA) where: Base-Base interactions energy: -655.343 where: short stacking energy: -264.586 Base-Backbone interact. energy: -0.585 local terms energy: -299.717313 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -77.965 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: 461 Temperature: 0.950000 Total energy: -1059.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.046131 (E_RNA) where: Base-Base interactions energy: -637.467 where: short stacking energy: -286.817 Base-Backbone interact. energy: -0.820 local terms energy: -284.759804 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -89.167 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1035.032122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.032122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.032122 (E_RNA) where: Base-Base interactions energy: -616.802 where: short stacking energy: -258.341 Base-Backbone interact. energy: -2.272 local terms energy: -280.958643 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -79.124 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1011.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.566063 (E_RNA) where: Base-Base interactions energy: -602.701 where: short stacking energy: -269.197 Base-Backbone interact. energy: 0.346 local terms energy: -272.210808 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -76.150 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -990.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.664514 (E_RNA) where: Base-Base interactions energy: -589.520 where: short stacking energy: -243.926 Base-Backbone interact. energy: -0.185 local terms energy: -270.958618 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -71.187 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: 461 Temperature: 1.150000 Total energy: -959.138078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.138078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.138078 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -239.397 Base-Backbone interact. energy: -0.309 local terms energy: -239.911659 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -64.473 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -864.982053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.982053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.782053 (E_RNA) where: Base-Base interactions energy: -492.331 where: short stacking energy: -194.628 Base-Backbone interact. energy: -1.166 local terms energy: -238.285675 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -831.838154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.838154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.838154 (E_RNA) where: Base-Base interactions energy: -459.182 where: short stacking energy: -192.431 Base-Backbone interact. energy: 0.771 local terms energy: -238.426496 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -49.854 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: 461 Temperature: 1.300000 Total energy: -728.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336569 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.193 local terms energy: -220.849230 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -46.386 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -697.347414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.347414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747414 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -180.542 Base-Backbone interact. energy: 4.313 local terms energy: -194.633728 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -45.589 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1100.231525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.231525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.431525 (E_RNA) where: Base-Base interactions energy: -680.617 where: short stacking energy: -281.865 Base-Backbone interact. energy: -2.970 local terms energy: -279.844653 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -74.387 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1079.551315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.551315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.551315 (E_RNA) where: Base-Base interactions energy: -637.450 where: short stacking energy: -285.673 Base-Backbone interact. energy: -0.983 local terms energy: -306.118557 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -88.589 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: 462 Temperature: 1.000000 Total energy: -1031.841001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.841001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.041001 (E_RNA) where: Base-Base interactions energy: -628.148 where: short stacking energy: -266.997 Base-Backbone interact. energy: 0.563 local terms energy: -267.455867 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: -136.800 (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: 462 Temperature: 1.050000 Total energy: -1012.630801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.630801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.430801 (E_RNA) where: Base-Base interactions energy: -597.092 where: short stacking energy: -257.196 Base-Backbone interact. energy: 0.440 local terms energy: -282.778002 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -74.143 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -983.334381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.134381 (E_RNA) where: Base-Base interactions energy: -591.043 where: short stacking energy: -255.645 Base-Backbone interact. energy: -0.921 local terms energy: -258.170659 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -69.292 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -942.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.467657 (E_RNA) where: Base-Base interactions energy: -572.092 where: short stacking energy: -245.423 Base-Backbone interact. energy: -0.711 local terms energy: -234.664552 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -71.857 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -859.612816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.612816 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -200.532 Base-Backbone interact. energy: 0.533 local terms energy: -234.389017 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -52.580 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -867.380192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.380192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.180192 (E_RNA) where: Base-Base interactions energy: -511.186 where: short stacking energy: -212.900 Base-Backbone interact. energy: -0.377 local terms energy: -222.617378 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.321 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -742.888397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.888397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.488397 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.504 local terms energy: -220.929459 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -39.611 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -685.489013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.489013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889013 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -169.824 Base-Backbone interact. energy: -1.160 local terms energy: -195.080274 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -41.294 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1082.883250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.883250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.083250 (E_RNA) where: Base-Base interactions energy: -659.191 where: short stacking energy: -271.175 Base-Backbone interact. energy: -2.332 local terms energy: -284.560477 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: -136.800 (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: 463 Temperature: 0.950000 Total energy: -1071.955718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.955718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.155718 (E_RNA) where: Base-Base interactions energy: -637.673 where: short stacking energy: -277.222 Base-Backbone interact. energy: 1.135 local terms energy: -298.617454 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -84.621 Dist. restrs. and SS energy: -136.800 (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: 463 Temperature: 1.000000 Total energy: -1049.634763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.634763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.834763 (E_RNA) where: Base-Base interactions energy: -626.870 where: short stacking energy: -265.033 Base-Backbone interact. energy: -0.213 local terms energy: -285.752014 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -74.944 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -999.362114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.362114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.562114 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -268.454 Base-Backbone interact. energy: -1.692 local terms energy: -248.988585 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: -136.800 (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: 463 Temperature: 1.100000 Total energy: -987.342979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.342979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.542979 (E_RNA) where: Base-Base interactions energy: -583.869 where: short stacking energy: -258.456 Base-Backbone interact. energy: -1.492 local terms energy: -265.182175 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -79.516 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -944.823424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.823424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.823424 (E_RNA) where: Base-Base interactions energy: -546.644 where: short stacking energy: -233.388 Base-Backbone interact. energy: -1.181 local terms energy: -261.997532 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -66.534 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -899.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.846048 (E_RNA) where: Base-Base interactions energy: -528.038 where: short stacking energy: -211.010 Base-Backbone interact. energy: -1.293 local terms energy: -233.514931 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: -136.800 (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: 463 Temperature: 1.250000 Total energy: -900.655943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.655943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.455943 (E_RNA) where: Base-Base interactions energy: -529.496 where: short stacking energy: -238.887 Base-Backbone interact. energy: -0.378 local terms energy: -237.581913 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -66.745 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -739.393729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.393729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.593729 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -177.963 Base-Backbone interact. energy: -0.125 local terms energy: -206.933459 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -37.262 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -706.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.936227 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -155.380 Base-Backbone interact. energy: -1.177 local terms energy: -211.289723 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -33.094 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1097.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.921110 (E_RNA) where: Base-Base interactions energy: -679.188 where: short stacking energy: -280.934 Base-Backbone interact. energy: -1.469 local terms energy: -280.264124 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: -136.800 (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: 464 Temperature: 0.950000 Total energy: -1050.541501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.541501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.541501 (E_RNA) where: Base-Base interactions energy: -627.725 where: short stacking energy: -271.663 Base-Backbone interact. energy: -1.025 local terms energy: -286.791776 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -79.557 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: 464 Temperature: 1.000000 Total energy: -1022.543456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.543456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.743456 (E_RNA) where: Base-Base interactions energy: -621.369 where: short stacking energy: -274.394 Base-Backbone interact. energy: -0.383 local terms energy: -263.991203 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -136.800 (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: 464 Temperature: 1.050000 Total energy: -1028.158701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.158701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.958701 (E_RNA) where: Base-Base interactions energy: -623.670 where: short stacking energy: -282.781 Base-Backbone interact. energy: -0.436 local terms energy: -270.853390 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -77.534 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -989.038869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.038869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.238869 (E_RNA) where: Base-Base interactions energy: -584.006 where: short stacking energy: -269.402 Base-Backbone interact. energy: -0.674 local terms energy: -267.559400 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -79.320 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -946.572940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.572940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.572940 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -237.917 Base-Backbone interact. energy: -0.667 local terms energy: -254.766231 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -70.712 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -903.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.336555 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -222.144 Base-Backbone interact. energy: -0.181 local terms energy: -249.474881 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -70.145 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -893.602802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.602802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.802802 (E_RNA) where: Base-Base interactions energy: -508.677 where: short stacking energy: -222.924 Base-Backbone interact. energy: -0.215 local terms energy: -247.910331 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -68.242 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -720.111820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.111820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711820 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -162.913 Base-Backbone interact. energy: -1.176 local terms energy: -230.853572 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -38.510 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -712.083291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.083291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083291 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -163.449 Base-Backbone interact. energy: 2.647 local terms energy: -198.989485 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -36.884 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1098.173014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.173014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.973014 (E_RNA) where: Base-Base interactions energy: -669.196 where: short stacking energy: -269.754 Base-Backbone interact. energy: -2.143 local terms energy: -293.633703 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -77.845 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: 465 Temperature: 0.950000 Total energy: -1062.879097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.879097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.079097 (E_RNA) where: Base-Base interactions energy: -641.155 where: short stacking energy: -277.072 Base-Backbone interact. energy: -1.393 local terms energy: -283.531112 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 1.000000 Total energy: -1028.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.590388 (E_RNA) where: Base-Base interactions energy: -607.020 where: short stacking energy: -266.695 Base-Backbone interact. energy: 0.728 local terms energy: -289.298311 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -79.823 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1022.829221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.829221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.029221 (E_RNA) where: Base-Base interactions energy: -618.269 where: short stacking energy: -284.594 Base-Backbone interact. energy: 0.165 local terms energy: -267.924401 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -77.380 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 1.100000 Total energy: -1010.676945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.676945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.476945 (E_RNA) where: Base-Base interactions energy: -604.597 where: short stacking energy: -254.324 Base-Backbone interact. energy: -0.469 local terms energy: -272.410644 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -67.486 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -942.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.311334 (E_RNA) where: Base-Base interactions energy: -551.063 where: short stacking energy: -240.090 Base-Backbone interact. energy: -1.944 local terms energy: -256.304406 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -71.363 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -877.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089710 (E_RNA) where: Base-Base interactions energy: -512.503 where: short stacking energy: -219.930 Base-Backbone interact. energy: -0.482 local terms energy: -233.104889 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -54.648 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -841.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.722185 (E_RNA) where: Base-Base interactions energy: -478.779 where: short stacking energy: -207.910 Base-Backbone interact. energy: -1.721 local terms energy: -224.222312 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: -136.800 (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: -734.842423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.842423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442423 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -183.526 Base-Backbone interact. energy: -1.593 local terms energy: -215.829953 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -45.904 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -715.028381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828381 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.465 local terms energy: -212.872654 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -33.022 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1096.254143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.254143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.454143 (E_RNA) where: Base-Base interactions energy: -660.826 where: short stacking energy: -268.240 Base-Backbone interact. energy: -1.620 local terms energy: -297.007510 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 0.950000 Total energy: -1064.525931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.525931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.525931 (E_RNA) where: Base-Base interactions energy: -640.859 where: short stacking energy: -286.528 Base-Backbone interact. energy: -0.812 local terms energy: -287.855411 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -80.921 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1042.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.258075 (E_RNA) where: Base-Base interactions energy: -628.781 where: short stacking energy: -267.432 Base-Backbone interact. energy: -0.341 local terms energy: -276.136167 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 1.050000 Total energy: -1024.663637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.663637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.663637 (E_RNA) where: Base-Base interactions energy: -609.165 where: short stacking energy: -262.038 Base-Backbone interact. energy: -1.006 local terms energy: -279.492346 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -78.574 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: 466 Temperature: 1.100000 Total energy: -984.507599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.507599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.707599 (E_RNA) where: Base-Base interactions energy: -583.257 where: short stacking energy: -242.379 Base-Backbone interact. energy: 1.062 local terms energy: -265.511836 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -72.190 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -957.824104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.824104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.024104 (E_RNA) where: Base-Base interactions energy: -570.624 where: short stacking energy: -243.381 Base-Backbone interact. energy: 1.411 local terms energy: -251.811246 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 1.200000 Total energy: -915.405461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.405461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.405461 (E_RNA) where: Base-Base interactions energy: -545.875 where: short stacking energy: -231.834 Base-Backbone interact. energy: 0.312 local terms energy: -234.841872 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.143 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -866.133833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.133833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.733833 (E_RNA) where: Base-Base interactions energy: -497.151 where: short stacking energy: -209.117 Base-Backbone interact. energy: -0.918 local terms energy: -236.665127 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -59.883 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -757.630753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.630753 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -184.766 Base-Backbone interact. energy: 0.084 local terms energy: -230.095973 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -48.088 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -699.067963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267963 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -164.028 Base-Backbone interact. energy: 2.138 local terms energy: -204.988478 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -39.819 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1099.046818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.046818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.046818 (E_RNA) where: Base-Base interactions energy: -668.162 where: short stacking energy: -278.989 Base-Backbone interact. energy: -1.243 local terms energy: -294.641401 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -80.235 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1063.912663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.112663 (E_RNA) where: Base-Base interactions energy: -629.182 where: short stacking energy: -278.498 Base-Backbone interact. energy: -0.536 local terms energy: -297.394105 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: -136.800 (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: 467 Temperature: 1.000000 Total energy: -1051.410315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.410315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.210315 (E_RNA) where: Base-Base interactions energy: -627.627 where: short stacking energy: -300.528 Base-Backbone interact. energy: 0.685 local terms energy: -291.268098 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -87.261 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: 467 Temperature: 1.050000 Total energy: -1041.285161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.285161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.485161 (E_RNA) where: Base-Base interactions energy: -607.880 where: short stacking energy: -254.919 Base-Backbone interact. energy: -0.648 local terms energy: -295.957118 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -136.800 (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: 467 Temperature: 1.100000 Total energy: -1003.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.036036 (E_RNA) where: Base-Base interactions energy: -604.552 where: short stacking energy: -245.714 Base-Backbone interact. energy: -1.045 local terms energy: -266.439113 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -68.030 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -919.577323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.577323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.377323 (E_RNA) where: Base-Base interactions energy: -532.498 where: short stacking energy: -229.523 Base-Backbone interact. energy: 2.481 local terms energy: -256.359695 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -65.123 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -905.989565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.989565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.989565 (E_RNA) where: Base-Base interactions energy: -552.322 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.664 local terms energy: -218.003320 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -49.927 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -840.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.900863 (E_RNA) where: Base-Base interactions energy: -477.502 where: short stacking energy: -190.269 Base-Backbone interact. energy: -1.421 local terms energy: -226.977766 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -48.058 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -726.434811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.434811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034811 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -179.430 Base-Backbone interact. energy: 1.720 local terms energy: -212.749782 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -42.663 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -697.205835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.205835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405835 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.327 local terms energy: -193.757786 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -37.589 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1098.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.602926 (E_RNA) where: Base-Base interactions energy: -701.281 where: short stacking energy: -284.922 Base-Backbone interact. energy: -2.030 local terms energy: -260.292169 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -69.301 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1044.587877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.587877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.787877 (E_RNA) where: Base-Base interactions energy: -615.142 where: short stacking energy: -278.969 Base-Backbone interact. energy: -0.685 local terms energy: -291.961078 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.000000 Total energy: -1040.485990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.485990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.685990 (E_RNA) where: Base-Base interactions energy: -636.662 where: short stacking energy: -272.476 Base-Backbone interact. energy: -0.635 local terms energy: -266.388905 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.050000 Total energy: -1031.043854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.043854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.243854 (E_RNA) where: Base-Base interactions energy: -619.106 where: short stacking energy: -259.180 Base-Backbone interact. energy: -1.288 local terms energy: -273.850193 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.100000 Total energy: -993.820105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.820105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.020105 (E_RNA) where: Base-Base interactions energy: -595.262 where: short stacking energy: -254.451 Base-Backbone interact. energy: 1.245 local terms energy: -263.003328 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.150000 Total energy: -923.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.752580 (E_RNA) where: Base-Base interactions energy: -533.291 where: short stacking energy: -232.707 Base-Backbone interact. energy: 0.149 local terms energy: -257.610706 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -62.622 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -844.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.839058 (E_RNA) where: Base-Base interactions energy: -487.551 where: short stacking energy: -204.648 Base-Backbone interact. energy: 0.319 local terms energy: -222.607264 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -54.044 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -848.080895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.080895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.080895 (E_RNA) where: Base-Base interactions energy: -480.472 where: short stacking energy: -201.963 Base-Backbone interact. energy: -1.067 local terms energy: -231.542232 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -54.860 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -685.915677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115677 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.044 local terms energy: -197.982585 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -35.638 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -702.021789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.021789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221789 (E_RNA) where: Base-Base interactions energy: -359.435 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.743 local terms energy: -223.043509 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -41.666 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1086.674563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.674563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.874563 (E_RNA) where: Base-Base interactions energy: -661.922 where: short stacking energy: -260.966 Base-Backbone interact. energy: 2.460 local terms energy: -290.412157 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 0.950000 Total energy: -1037.625147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.625147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.825147 (E_RNA) where: Base-Base interactions energy: -619.686 where: short stacking energy: -272.741 Base-Backbone interact. energy: -0.891 local terms energy: -280.248139 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 1.000000 Total energy: -1025.022266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.022266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.822266 (E_RNA) where: Base-Base interactions energy: -612.892 where: short stacking energy: -271.864 Base-Backbone interact. energy: -0.927 local terms energy: -278.003153 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -79.583 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1029.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.969777 (E_RNA) where: Base-Base interactions energy: -620.713 where: short stacking energy: -274.519 Base-Backbone interact. energy: 0.362 local terms energy: -272.619067 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -76.458 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -984.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.107836 (E_RNA) where: Base-Base interactions energy: -588.652 where: short stacking energy: -246.172 Base-Backbone interact. energy: -0.303 local terms energy: -262.153288 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -76.945 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: 469 Temperature: 1.150000 Total energy: -867.279704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.279704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.479704 (E_RNA) where: Base-Base interactions energy: -500.764 where: short stacking energy: -199.908 Base-Backbone interact. energy: 2.020 local terms energy: -231.735605 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 1.200000 Total energy: -905.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.866775 (E_RNA) where: Base-Base interactions energy: -538.579 where: short stacking energy: -230.533 Base-Backbone interact. energy: -1.849 local terms energy: -242.439298 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -62.522 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -860.406828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.406828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.406828 (E_RNA) where: Base-Base interactions energy: -521.400 where: short stacking energy: -202.460 Base-Backbone interact. energy: -3.910 local terms energy: -200.095928 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.579 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -701.231014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.231014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431014 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -181.236 Base-Backbone interact. energy: -1.126 local terms energy: -187.202532 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -38.029 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -701.217654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.217654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817654 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -164.381 Base-Backbone interact. energy: -1.173 local terms energy: -192.577165 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -37.723 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1083.959156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.959156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.959156 (E_RNA) where: Base-Base interactions energy: -651.040 where: short stacking energy: -276.415 Base-Backbone interact. energy: -1.169 local terms energy: -296.750579 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -75.713 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: 470 Temperature: 0.950000 Total energy: -1068.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.802994 (E_RNA) where: Base-Base interactions energy: -633.857 where: short stacking energy: -283.879 Base-Backbone interact. energy: -0.786 local terms energy: -297.160022 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: -136.800 (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: 470 Temperature: 1.000000 Total energy: -1041.604394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.604394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.404394 (E_RNA) where: Base-Base interactions energy: -619.076 where: short stacking energy: -266.554 Base-Backbone interact. energy: 0.036 local terms energy: -289.364253 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -85.976 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1012.139470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.139470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.739470 (E_RNA) where: Base-Base interactions energy: -586.646 where: short stacking energy: -260.907 Base-Backbone interact. energy: -0.930 local terms energy: -293.163923 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -81.257 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -978.927546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.727546 (E_RNA) where: Base-Base interactions energy: -579.008 where: short stacking energy: -246.989 Base-Backbone interact. energy: 5.281 local terms energy: -272.000607 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -73.537 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: 470 Temperature: 1.150000 Total energy: -865.194633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.194633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.194633 (E_RNA) where: Base-Base interactions energy: -496.221 where: short stacking energy: -205.334 Base-Backbone interact. energy: -2.202 local terms energy: -231.771021 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -57.708 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -863.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.868404 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -218.570 Base-Backbone interact. energy: -0.164 local terms energy: -229.039016 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.552 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -853.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.981886 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -204.947 Base-Backbone interact. energy: -0.884 local terms energy: -225.166762 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -49.188 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -756.664943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.664943 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -192.364 Base-Backbone interact. energy: 0.707 local terms energy: -234.773430 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -46.765 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -669.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810594 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -160.704 Base-Backbone interact. energy: 0.946 local terms energy: -193.909796 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -32.333 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1085.560209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.560209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.760209 (E_RNA) where: Base-Base interactions energy: -658.620 where: short stacking energy: -272.286 Base-Backbone interact. energy: -2.175 local terms energy: -287.964950 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -76.867 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1062.963350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.963350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.963350 (E_RNA) where: Base-Base interactions energy: -639.817 where: short stacking energy: -288.137 Base-Backbone interact. energy: -0.985 local terms energy: -287.160821 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -78.820 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1046.524859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.524859 (E_RNA) where: Base-Base interactions energy: -640.419 where: short stacking energy: -260.185 Base-Backbone interact. energy: 0.661 local terms energy: -271.766894 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -75.750 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1020.650332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.650332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.250332 (E_RNA) where: Base-Base interactions energy: -607.874 where: short stacking energy: -264.785 Base-Backbone interact. energy: 0.455 local terms energy: -281.831754 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -74.000 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -984.112465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.112465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.912465 (E_RNA) where: Base-Base interactions energy: -569.932 where: short stacking energy: -236.267 Base-Backbone interact. energy: -0.876 local terms energy: -280.104508 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -72.394 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: 471 Temperature: 1.150000 Total energy: -902.278794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.278794 (E_RNA) where: Base-Base interactions energy: -526.555 where: short stacking energy: -204.126 Base-Backbone interact. energy: -0.872 local terms energy: -239.851756 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -56.512 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -812.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.962524 (E_RNA) where: Base-Base interactions energy: -448.766 where: short stacking energy: -201.073 Base-Backbone interact. energy: -2.504 local terms energy: -224.692368 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -136.800 (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: 471 Temperature: 1.250000 Total energy: -890.838708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.838708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.438708 (E_RNA) where: Base-Base interactions energy: -534.641 where: short stacking energy: -228.711 Base-Backbone interact. energy: -1.130 local terms energy: -223.667662 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -63.515 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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -749.435197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.835197 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -185.726 Base-Backbone interact. energy: -1.886 local terms energy: -206.447860 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -48.884 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -703.756514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.756514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156514 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -184.331 Base-Backbone interact. energy: -0.873 local terms energy: -180.832244 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -32.473 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1061.365610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.365610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.365610 (E_RNA) where: Base-Base interactions energy: -632.440 where: short stacking energy: -280.081 Base-Backbone interact. energy: -0.482 local terms energy: -293.443734 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -84.260 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: 472 Temperature: 0.950000 Total energy: -1066.547377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.547377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.747377 (E_RNA) where: Base-Base interactions energy: -634.578 where: short stacking energy: -263.718 Base-Backbone interact. energy: -1.571 local terms energy: -293.597738 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.000000 Total energy: -1045.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.992711 (E_RNA) where: Base-Base interactions energy: -628.340 where: short stacking energy: -267.474 Base-Backbone interact. energy: -0.618 local terms energy: -280.034589 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -78.899 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -995.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.775771 (E_RNA) where: Base-Base interactions energy: -580.088 where: short stacking energy: -260.647 Base-Backbone interact. energy: -0.570 local terms energy: -278.117791 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.100000 Total energy: -990.108961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.108961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.308961 (E_RNA) where: Base-Base interactions energy: -597.695 where: short stacking energy: -244.011 Base-Backbone interact. energy: -0.745 local terms energy: -254.869404 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.150000 Total energy: -922.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.897918 (E_RNA) where: Base-Base interactions energy: -546.700 where: short stacking energy: -227.921 Base-Backbone interact. energy: -0.709 local terms energy: -240.489879 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -57.128 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -886.899844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.899844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.899844 (E_RNA) where: Base-Base interactions energy: -518.706 where: short stacking energy: -209.793 Base-Backbone interact. energy: 0.740 local terms energy: -233.933147 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -60.832 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -754.155707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.155707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.755707 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -184.302 Base-Backbone interact. energy: -1.368 local terms energy: -210.588895 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -40.767 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -757.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.763603 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -196.519 Base-Backbone interact. energy: 0.233 local terms energy: -225.107163 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -54.035 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -690.158975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.158975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958975 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.690 local terms energy: -199.485343 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -39.910 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1074.291403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.291403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.291403 (E_RNA) where: Base-Base interactions energy: -650.700 where: short stacking energy: -300.825 Base-Backbone interact. energy: -0.072 local terms energy: -288.520044 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -86.145 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: 473 Temperature: 0.950000 Total energy: -1056.696720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.696720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.696720 (E_RNA) where: Base-Base interactions energy: -634.776 where: short stacking energy: -253.498 Base-Backbone interact. energy: -2.262 local terms energy: -284.658372 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -78.761 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: 473 Temperature: 1.000000 Total energy: -1041.292542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.292542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.492542 (E_RNA) where: Base-Base interactions energy: -625.812 where: short stacking energy: -283.207 Base-Backbone interact. energy: 2.220 local terms energy: -280.900069 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.050000 Total energy: -1020.318716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.318716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.318716 (E_RNA) where: Base-Base interactions energy: -613.928 where: short stacking energy: -279.031 Base-Backbone interact. energy: -0.457 local terms energy: -270.933015 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -81.106 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: 473 Temperature: 1.100000 Total energy: -987.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.326790 (E_RNA) where: Base-Base interactions energy: -591.938 where: short stacking energy: -249.337 Base-Backbone interact. energy: -0.924 local terms energy: -259.464920 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -70.404 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: 473 Temperature: 1.150000 Total energy: -923.973402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.173402 (E_RNA) where: Base-Base interactions energy: -535.747 where: short stacking energy: -215.242 Base-Backbone interact. energy: -0.135 local terms energy: -251.290876 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -63.507 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -912.824786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.824786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024786 (E_RNA) where: Base-Base interactions energy: -540.004 where: short stacking energy: -221.598 Base-Backbone interact. energy: -0.640 local terms energy: -235.381297 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.250000 Total energy: -784.560989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.760989 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -222.555 Base-Backbone interact. energy: 2.553 local terms energy: -224.862622 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -56.666 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -742.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.544280 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -184.255 Base-Backbone interact. energy: -1.604 local terms energy: -214.199929 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -38.559 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -689.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523905 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -174.236 Base-Backbone interact. energy: 4.457 local terms energy: -202.120268 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -42.743 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1081.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.630419 (E_RNA) where: Base-Base interactions energy: -638.194 where: short stacking energy: -289.213 Base-Backbone interact. energy: -1.850 local terms energy: -304.587141 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -82.717 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1050.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.876337 (E_RNA) where: Base-Base interactions energy: -646.463 where: short stacking energy: -268.832 Base-Backbone interact. energy: 2.780 local terms energy: -270.192618 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -136.800 (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: 474 Temperature: 1.000000 Total energy: -1056.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.176090 (E_RNA) where: Base-Base interactions energy: -630.822 where: short stacking energy: -277.524 Base-Backbone interact. energy: -0.183 local terms energy: -289.170333 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -81.039 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1020.536682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.536682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.536682 (E_RNA) where: Base-Base interactions energy: -604.434 where: short stacking energy: -271.148 Base-Backbone interact. energy: -0.695 local terms energy: -280.406980 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -81.185 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: 474 Temperature: 1.100000 Total energy: -971.573428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.373428 (E_RNA) where: Base-Base interactions energy: -595.830 where: short stacking energy: -237.933 Base-Backbone interact. energy: -0.831 local terms energy: -241.712934 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -66.586 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: 474 Temperature: 1.150000 Total energy: -941.011919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.011919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.011919 (E_RNA) where: Base-Base interactions energy: -561.171 where: short stacking energy: -231.048 Base-Backbone interact. energy: 0.604 local terms energy: -245.445135 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -66.571 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -931.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.230443 (E_RNA) where: Base-Base interactions energy: -547.930 where: short stacking energy: -226.114 Base-Backbone interact. energy: -0.989 local terms energy: -245.311192 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: -136.800 (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: 474 Temperature: 1.250000 Total energy: -809.391817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.391817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.591817 (E_RNA) where: Base-Base interactions energy: -483.879 where: short stacking energy: -210.061 Base-Backbone interact. energy: -0.584 local terms energy: -206.128457 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -52.485 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -701.860177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.860177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860177 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.717 local terms energy: -210.708632 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -33.885 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -692.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234793 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.625 local terms energy: -192.383074 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -33.742 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1062.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.078329 (E_RNA) where: Base-Base interactions energy: -622.810 where: short stacking energy: -278.568 Base-Backbone interact. energy: 0.638 local terms energy: -303.906822 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -136.800 (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: 475 Temperature: 0.950000 Total energy: -1079.862730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.862730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.662730 (E_RNA) where: Base-Base interactions energy: -663.415 where: short stacking energy: -287.118 Base-Backbone interact. energy: -1.412 local terms energy: -281.835920 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -74.420 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: 475 Temperature: 1.000000 Total energy: -1033.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.007933 (E_RNA) where: Base-Base interactions energy: -622.172 where: short stacking energy: -267.448 Base-Backbone interact. energy: -1.562 local terms energy: -276.274533 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -73.135 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1028.809923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.809923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.809923 (E_RNA) where: Base-Base interactions energy: -617.973 where: short stacking energy: -274.720 Base-Backbone interact. energy: -0.399 local terms energy: -275.438037 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -78.037 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: 475 Temperature: 1.100000 Total energy: -981.165365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.165365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.165365 (E_RNA) where: Base-Base interactions energy: -614.816 where: short stacking energy: -250.213 Base-Backbone interact. energy: -1.704 local terms energy: -229.645204 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -73.859 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: 475 Temperature: 1.150000 Total energy: -922.082064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.082064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.282065 (E_RNA) where: Base-Base interactions energy: -537.879 where: short stacking energy: -228.431 Base-Backbone interact. energy: -1.059 local terms energy: -246.344057 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -136.800 (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: 475 Temperature: 1.200000 Total energy: -910.039737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.039737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.839737 (E_RNA) where: Base-Base interactions energy: -531.777 where: short stacking energy: -223.663 Base-Backbone interact. energy: 2.784 local terms energy: -247.846924 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -59.420 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: 475 Temperature: 1.250000 Total energy: -820.057497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.857497 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -219.884 Base-Backbone interact. energy: 0.941 local terms energy: -209.526461 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -60.058 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -704.241333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.241333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441333 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.063 local terms energy: -216.414798 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -38.573 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -689.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011822 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -158.471 Base-Backbone interact. energy: 2.611 local terms energy: -193.680573 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -26.379 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: 476 Temperature: 0.900000 Total energy: -1129.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.707788 (E_RNA) where: Base-Base interactions energy: -689.012 where: short stacking energy: -308.214 Base-Backbone interact. energy: -0.524 local terms energy: -303.171916 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -42.543 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1085.735234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.735234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.935234 (E_RNA) where: Base-Base interactions energy: -647.365 where: short stacking energy: -285.279 Base-Backbone interact. energy: -0.510 local terms energy: -301.060860 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -83.039 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1035.375864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.375864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.575864 (E_RNA) where: Base-Base interactions energy: -626.273 where: short stacking energy: -286.264 Base-Backbone interact. energy: -0.266 local terms energy: -272.037323 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: -136.800 (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: 476 Temperature: 1.050000 Total energy: -1013.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.312439 (E_RNA) where: Base-Base interactions energy: -604.338 where: short stacking energy: -254.377 Base-Backbone interact. energy: -0.519 local terms energy: -275.455519 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -80.053 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: 476 Temperature: 1.100000 Total energy: -1000.041539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.041539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.041539 (E_RNA) where: Base-Base interactions energy: -591.536 where: short stacking energy: -238.230 Base-Backbone interact. energy: -0.514 local terms energy: -272.991156 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -75.900 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -918.597519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.597519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.597519 (E_RNA) where: Base-Base interactions energy: -530.464 where: short stacking energy: -221.759 Base-Backbone interact. energy: -0.151 local terms energy: -252.982933 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -65.232 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -933.567030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.567030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.567030 (E_RNA) where: Base-Base interactions energy: -548.265 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.300 local terms energy: -250.001505 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -62.477 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -787.531680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.131681 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.293 local terms energy: -225.631897 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -53.225 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -687.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710732 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -160.419 Base-Backbone interact. energy: 2.594 local terms energy: -189.228735 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -24.899 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -689.912159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.912159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112159 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -159.469 Base-Backbone interact. energy: -1.202 local terms energy: -192.131341 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -42.612 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: 477 Temperature: 0.900000 Total energy: -1090.568612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.568612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.768612 (E_RNA) where: Base-Base interactions energy: -647.112 where: short stacking energy: -275.405 Base-Backbone interact. energy: -0.801 local terms energy: -305.855771 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: -136.800 (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: 477 Temperature: 0.950000 Total energy: -1075.014294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.014294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.014294 (E_RNA) where: Base-Base interactions energy: -638.318 where: short stacking energy: -303.225 Base-Backbone interact. energy: 0.228 local terms energy: -301.923764 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -87.612 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1019.941227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.941227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.741227 (E_RNA) where: Base-Base interactions energy: -608.593 where: short stacking energy: -265.039 Base-Backbone interact. energy: -1.853 local terms energy: -276.295633 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -79.449 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: 477 Temperature: 1.050000 Total energy: -1035.868416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.868416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.868416 (E_RNA) where: Base-Base interactions energy: -620.850 where: short stacking energy: -263.437 Base-Backbone interact. energy: -2.058 local terms energy: -277.959610 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -79.163 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: 477 Temperature: 1.100000 Total energy: -987.094958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.094958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.094958 (E_RNA) where: Base-Base interactions energy: -595.088 where: short stacking energy: -242.545 Base-Backbone interact. energy: 2.304 local terms energy: -259.311574 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -66.969 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: 477 Temperature: 1.150000 Total energy: -921.833396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.833396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.633396 (E_RNA) where: Base-Base interactions energy: -538.294 where: short stacking energy: -234.713 Base-Backbone interact. energy: -0.484 local terms energy: -249.855422 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -65.065 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -940.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.084614 (E_RNA) where: Base-Base interactions energy: -558.880 where: short stacking energy: -225.297 Base-Backbone interact. energy: 3.240 local terms energy: -251.443962 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -57.706 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: 477 Temperature: 1.250000 Total energy: -787.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.650358 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -185.844 Base-Backbone interact. energy: -1.791 local terms energy: -232.386069 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -42.676 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -744.493106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.493106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.893106 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -182.455 Base-Backbone interact. energy: 0.484 local terms energy: -218.955114 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -46.643 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -706.219172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019172 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.607 local terms energy: -191.950582 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -22.578 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1067.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.141284 (E_RNA) where: Base-Base interactions energy: -638.136 where: short stacking energy: -274.725 Base-Backbone interact. energy: -1.421 local terms energy: -291.583610 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -82.150 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: 478 Temperature: 0.950000 Total energy: -1072.516322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.516322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.516322 (E_RNA) where: Base-Base interactions energy: -658.981 where: short stacking energy: -282.929 Base-Backbone interact. energy: -0.606 local terms energy: -277.930121 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -76.975 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: 478 Temperature: 1.000000 Total energy: -1050.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.122790 (E_RNA) where: Base-Base interactions energy: -644.641 where: short stacking energy: -258.957 Base-Backbone interact. energy: -2.229 local terms energy: -267.252889 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -136.800 (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: 478 Temperature: 1.050000 Total energy: -1030.676165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.676165 (E_RNA) where: Base-Base interactions energy: -615.656 where: short stacking energy: -263.955 Base-Backbone interact. energy: -0.368 local terms energy: -279.652102 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -75.492 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: 478 Temperature: 1.100000 Total energy: -998.293810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.293810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.493810 (E_RNA) where: Base-Base interactions energy: -579.067 where: short stacking energy: -247.992 Base-Backbone interact. energy: -0.485 local terms energy: -281.942324 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: -136.800 (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: 478 Temperature: 1.150000 Total energy: -934.320120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.320120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.520120 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -242.583 Base-Backbone interact. energy: -1.302 local terms energy: -245.742427 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: -136.800 (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: 478 Temperature: 1.200000 Total energy: -936.137162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.137162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.137162 (E_RNA) where: Base-Base interactions energy: -545.478 where: short stacking energy: -221.078 Base-Backbone interact. energy: -0.611 local terms energy: -255.047999 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -62.354 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -753.133816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.133816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.133816 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -201.120 Base-Backbone interact. energy: -0.452 local terms energy: -207.459986 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -52.118 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -743.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.059905 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -173.543 Base-Backbone interact. energy: -1.483 local terms energy: -218.475828 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -44.579 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -738.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630715 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -170.706 Base-Backbone interact. energy: -2.449 local terms energy: -206.588862 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -40.410 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1065.592178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.592178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.592178 (E_RNA) where: Base-Base interactions energy: -639.229 where: short stacking energy: -277.307 Base-Backbone interact. energy: -0.363 local terms energy: -290.999680 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -79.221 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: 479 Temperature: 0.950000 Total energy: -1061.565601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.565601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.365601 (E_RNA) where: Base-Base interactions energy: -649.536 where: short stacking energy: -272.952 Base-Backbone interact. energy: -1.906 local terms energy: -276.923737 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -78.189 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: 479 Temperature: 1.000000 Total energy: -1071.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.614006 (E_RNA) where: Base-Base interactions energy: -662.676 where: short stacking energy: -269.338 Base-Backbone interact. energy: -0.815 local terms energy: -273.123112 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -74.448 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: 479 Temperature: 1.050000 Total energy: -1002.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.911533 (E_RNA) where: Base-Base interactions energy: -590.824 where: short stacking energy: -241.417 Base-Backbone interact. energy: -0.790 local terms energy: -276.297180 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -68.626 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -980.503025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.503025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.303025 (E_RNA) where: Base-Base interactions energy: -591.934 where: short stacking energy: -249.070 Base-Backbone interact. energy: -0.191 local terms energy: -255.177938 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -72.854 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: 479 Temperature: 1.150000 Total energy: -939.109493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.109493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.909493 (E_RNA) where: Base-Base interactions energy: -547.087 where: short stacking energy: -230.716 Base-Backbone interact. energy: -0.880 local terms energy: -257.942680 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -59.911 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: 479 Temperature: 1.200000 Total energy: -929.531896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.531896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.531896 (E_RNA) where: Base-Base interactions energy: -548.700 where: short stacking energy: -249.559 Base-Backbone interact. energy: 0.440 local terms energy: -246.271555 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -66.826 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -802.285651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.285651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.685651 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -189.122 Base-Backbone interact. energy: -0.574 local terms energy: -217.649285 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -54.154 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -734.121242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.121242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.121242 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -182.845 Base-Backbone interact. energy: -1.226 local terms energy: -204.002705 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.483 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -721.489050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.489050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.889050 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.456 local terms energy: -202.563851 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.864 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1087.001637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.001637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.801637 (E_RNA) where: Base-Base interactions energy: -663.510 where: short stacking energy: -293.360 Base-Backbone interact. energy: 1.046 local terms energy: -291.337800 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -87.296 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: 480 Temperature: 0.950000 Total energy: -1070.280780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.280780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.480780 (E_RNA) where: Base-Base interactions energy: -644.159 where: short stacking energy: -284.447 Base-Backbone interact. energy: -2.011 local terms energy: -287.310487 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.000000 Total energy: -1050.028454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.028454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.628454 (E_RNA) where: Base-Base interactions energy: -647.470 where: short stacking energy: -267.574 Base-Backbone interact. energy: -1.363 local terms energy: -269.795169 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -81.321 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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1015.099600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.099600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.299600 (E_RNA) where: Base-Base interactions energy: -619.779 where: short stacking energy: -259.647 Base-Backbone interact. energy: -0.370 local terms energy: -258.151029 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.100000 Total energy: -964.775114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.775114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.775114 (E_RNA) where: Base-Base interactions energy: -583.948 where: short stacking energy: -258.378 Base-Backbone interact. energy: 1.490 local terms energy: -247.317227 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -70.089 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: 480 Temperature: 1.150000 Total energy: -934.886078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.886078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.086078 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -226.298 Base-Backbone interact. energy: 0.204 local terms energy: -254.003170 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.200000 Total energy: -924.060563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.060563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.860563 (E_RNA) where: Base-Base interactions energy: -533.905 where: short stacking energy: -230.220 Base-Backbone interact. energy: -0.468 local terms energy: -256.487953 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -69.038 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -770.823651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.823651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.023651 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -209.299 Base-Backbone interact. energy: -0.173 local terms energy: -221.795133 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -49.353 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -757.049259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.049259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.249259 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -180.959 Base-Backbone interact. energy: -1.713 local terms energy: -210.463748 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.350000 Total energy: -729.403318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.403318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003318 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -186.014 Base-Backbone interact. energy: -0.643 local terms energy: -209.698923 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -48.136 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1082.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.993961 (E_RNA) where: Base-Base interactions energy: -654.710 where: short stacking energy: -290.550 Base-Backbone interact. energy: 0.265 local terms energy: -291.549851 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 0.950000 Total energy: -1060.387236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.387236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.587236 (E_RNA) where: Base-Base interactions energy: -635.004 where: short stacking energy: -275.157 Base-Backbone interact. energy: -0.135 local terms energy: -288.448478 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -76.114 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1071.499317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.499317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.299317 (E_RNA) where: Base-Base interactions energy: -645.895 where: short stacking energy: -260.694 Base-Backbone interact. energy: 1.007 local terms energy: -293.411154 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -82.684 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: 481 Temperature: 1.050000 Total energy: -1014.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.288148 (E_RNA) where: Base-Base interactions energy: -606.295 where: short stacking energy: -251.015 Base-Backbone interact. energy: -1.295 local terms energy: -271.698775 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -75.122 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1003.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.244851 (E_RNA) where: Base-Base interactions energy: -601.834 where: short stacking energy: -258.258 Base-Backbone interact. energy: -2.188 local terms energy: -262.222458 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 1.150000 Total energy: -950.200243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.200243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.400243 (E_RNA) where: Base-Base interactions energy: -566.724 where: short stacking energy: -233.362 Base-Backbone interact. energy: -0.339 local terms energy: -246.337729 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 1.200000 Total energy: -924.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.317457 (E_RNA) where: Base-Base interactions energy: -536.832 where: short stacking energy: -223.908 Base-Backbone interact. energy: -0.105 local terms energy: -256.380566 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -66.757 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -776.937957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.937957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.137957 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -202.149 Base-Backbone interact. energy: 3.592 local terms energy: -225.914603 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -43.972 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -765.755068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.755068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.755068 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -184.104 Base-Backbone interact. energy: -1.858 local terms energy: -211.027671 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.718 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -753.651160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.651160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.451160 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -178.791 Base-Backbone interact. energy: -0.795 local terms energy: -237.447680 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -54.921 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1096.921264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.921264 (E_RNA) where: Base-Base interactions energy: -669.461 where: short stacking energy: -294.703 Base-Backbone interact. energy: -0.143 local terms energy: -292.317447 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -79.208 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: 482 Temperature: 0.950000 Total energy: -1047.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.488138 (E_RNA) where: Base-Base interactions energy: -621.584 where: short stacking energy: -270.723 Base-Backbone interact. energy: -1.034 local terms energy: -287.870868 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -79.896 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1055.462159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.462159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.662159 (E_RNA) where: Base-Base interactions energy: -629.104 where: short stacking energy: -264.185 Base-Backbone interact. energy: -1.227 local terms energy: -288.330789 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -136.800 (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: 482 Temperature: 1.050000 Total energy: -1000.974259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.974259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.774259 (E_RNA) where: Base-Base interactions energy: -603.415 where: short stacking energy: -268.845 Base-Backbone interact. energy: 0.333 local terms energy: -264.692663 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -72.714 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -990.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.674169 (E_RNA) where: Base-Base interactions energy: -586.698 where: short stacking energy: -249.671 Base-Backbone interact. energy: 0.270 local terms energy: -269.246409 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -75.257 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: 482 Temperature: 1.150000 Total energy: -930.608275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.608275 (E_RNA) where: Base-Base interactions energy: -539.828 where: short stacking energy: -236.299 Base-Backbone interact. energy: -0.457 local terms energy: -255.323288 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -64.212 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -946.675131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.675131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.475131 (E_RNA) where: Base-Base interactions energy: -539.001 where: short stacking energy: -224.297 Base-Backbone interact. energy: 0.373 local terms energy: -274.847420 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -62.661 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -781.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.421520 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -213.941 Base-Backbone interact. energy: 0.604 local terms energy: -226.837436 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -52.709 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -754.106444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.106444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.906444 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -190.881 Base-Backbone interact. energy: -1.476 local terms energy: -209.971010 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -48.108 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -712.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148085 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -180.457 Base-Backbone interact. energy: 2.303 local terms energy: -201.428028 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -42.625 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1085.682683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.682683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.882683 (E_RNA) where: Base-Base interactions energy: -649.624 where: short stacking energy: -285.995 Base-Backbone interact. energy: -0.469 local terms energy: -298.789272 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 0.950000 Total energy: -1081.110658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.110658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.110658 (E_RNA) where: Base-Base interactions energy: -660.621 where: short stacking energy: -277.318 Base-Backbone interact. energy: 3.711 local terms energy: -289.201415 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -78.285 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: 483 Temperature: 1.000000 Total energy: -1055.089874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.089874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.289874 (E_RNA) where: Base-Base interactions energy: -645.378 where: short stacking energy: -275.423 Base-Backbone interact. energy: 0.210 local terms energy: -273.122526 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.050000 Total energy: -1023.132754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.132754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.332754 (E_RNA) where: Base-Base interactions energy: -618.395 where: short stacking energy: -269.458 Base-Backbone interact. energy: 0.704 local terms energy: -268.641223 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.100000 Total energy: -979.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.133617 (E_RNA) where: Base-Base interactions energy: -583.346 where: short stacking energy: -246.168 Base-Backbone interact. energy: -0.811 local terms energy: -258.977193 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -73.507 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -946.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.540756 (E_RNA) where: Base-Base interactions energy: -560.704 where: short stacking energy: -235.349 Base-Backbone interact. energy: -1.252 local terms energy: -251.585274 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -65.699 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: 483 Temperature: 1.200000 Total energy: -933.839697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.839697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.039697 (E_RNA) where: Base-Base interactions energy: -547.860 where: short stacking energy: -232.607 Base-Backbone interact. energy: 1.239 local terms energy: -250.419159 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.250000 Total energy: -789.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.459654 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.245 local terms energy: -226.948387 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -47.277 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -734.106163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.106163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.506163 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -175.425 Base-Backbone interact. energy: 3.029 local terms energy: -208.555687 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -41.341 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -738.018694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.018694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.418694 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -200.198 Base-Backbone interact. energy: -2.011 local terms energy: -208.921616 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.938 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1086.554774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.754774 (E_RNA) where: Base-Base interactions energy: -633.339 where: short stacking energy: -292.274 Base-Backbone interact. energy: -0.817 local terms energy: -315.598734 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 0.950000 Total energy: -1076.207821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.207821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.407821 (E_RNA) where: Base-Base interactions energy: -660.239 where: short stacking energy: -271.131 Base-Backbone interact. energy: -0.442 local terms energy: -278.726454 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -79.278 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1054.727324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.727324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.527324 (E_RNA) where: Base-Base interactions energy: -624.928 where: short stacking energy: -269.116 Base-Backbone interact. energy: -1.562 local terms energy: -295.036870 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -75.708 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: 484 Temperature: 1.050000 Total energy: -1033.308219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.308219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.508219 (E_RNA) where: Base-Base interactions energy: -607.936 where: short stacking energy: -261.178 Base-Backbone interact. energy: -0.933 local terms energy: -287.638633 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -78.972 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -967.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.380018 (E_RNA) where: Base-Base interactions energy: -566.070 where: short stacking energy: -243.745 Base-Backbone interact. energy: 2.225 local terms energy: -268.535487 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -69.699 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -936.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.822821 (E_RNA) where: Base-Base interactions energy: -540.958 where: short stacking energy: -233.386 Base-Backbone interact. energy: -0.081 local terms energy: -260.783103 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -68.197 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -918.508428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.508428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.708428 (E_RNA) where: Base-Base interactions energy: -529.246 where: short stacking energy: -223.007 Base-Backbone interact. energy: -1.974 local terms energy: -250.488328 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 1.250000 Total energy: -769.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.036259 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -185.787 Base-Backbone interact. energy: 0.133 local terms energy: -224.674043 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -39.450 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -742.605602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.605602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005602 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -176.928 Base-Backbone interact. energy: -2.885 local terms energy: -237.923308 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -49.255 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -712.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191429 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -186.337 Base-Backbone interact. energy: 2.920 local terms energy: -198.836055 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -44.850 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: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1101.100829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.100829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.100829 (E_RNA) where: Base-Base interactions energy: -658.380 where: short stacking energy: -283.948 Base-Backbone interact. energy: 1.909 local terms energy: -309.629670 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -85.835 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: 485 Temperature: 0.950000 Total energy: -1056.524223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.524223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.524223 (E_RNA) where: Base-Base interactions energy: -635.055 where: short stacking energy: -284.155 Base-Backbone interact. energy: -0.124 local terms energy: -286.345028 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -76.100 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: 485 Temperature: 1.000000 Total energy: -1044.753024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.553024 (E_RNA) where: Base-Base interactions energy: -628.252 where: short stacking energy: -254.113 Base-Backbone interact. energy: -2.682 local terms energy: -280.618321 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -81.691 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: 485 Temperature: 1.050000 Total energy: -1002.119647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.119647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.119647 (E_RNA) where: Base-Base interactions energy: -604.358 where: short stacking energy: -255.957 Base-Backbone interact. energy: -2.646 local terms energy: -260.116150 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -75.812 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: 485 Temperature: 1.100000 Total energy: -961.375958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.375958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.975958 (E_RNA) where: Base-Base interactions energy: -561.099 where: short stacking energy: -244.889 Base-Backbone interact. energy: -0.753 local terms energy: -268.123228 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -66.999 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -946.165187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.165187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.365187 (E_RNA) where: Base-Base interactions energy: -561.313 where: short stacking energy: -237.074 Base-Backbone interact. energy: -2.345 local terms energy: -245.707318 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -66.033 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -942.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.003605 (E_RNA) where: Base-Base interactions energy: -569.852 where: short stacking energy: -240.368 Base-Backbone interact. energy: -1.061 local terms energy: -236.090922 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -68.030 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -789.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.285991 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -202.019 Base-Backbone interact. energy: 1.386 local terms energy: -232.801672 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -48.991 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -773.841913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.841913 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.552 local terms energy: -242.468942 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -57.469 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -696.705495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.705495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905495 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -158.257 Base-Backbone interact. energy: -1.623 local terms energy: -198.946234 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -36.076 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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1095.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.470714 (E_RNA) where: Base-Base interactions energy: -656.804 where: short stacking energy: -289.253 Base-Backbone interact. energy: 2.218 local terms energy: -307.883971 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -83.295 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: 486 Temperature: 0.950000 Total energy: -1061.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.690797 (E_RNA) where: Base-Base interactions energy: -648.541 where: short stacking energy: -293.632 Base-Backbone interact. energy: -0.369 local terms energy: -275.781349 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -78.767 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1056.665072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.665072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.865072 (E_RNA) where: Base-Base interactions energy: -645.732 where: short stacking energy: -264.250 Base-Backbone interact. energy: -1.526 local terms energy: -272.607567 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: -136.800 (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: 486 Temperature: 1.050000 Total energy: -1044.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.113096 (E_RNA) where: Base-Base interactions energy: -633.933 where: short stacking energy: -265.891 Base-Backbone interact. energy: -1.893 local terms energy: -272.287120 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -72.851 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -983.633459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.633459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.433459 (E_RNA) where: Base-Base interactions energy: -598.552 where: short stacking energy: -257.219 Base-Backbone interact. energy: -1.110 local terms energy: -250.771463 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -69.531 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: 486 Temperature: 1.150000 Total energy: -940.305714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.305714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.905714 (E_RNA) where: Base-Base interactions energy: -553.002 where: short stacking energy: -234.343 Base-Backbone interact. energy: -0.731 local terms energy: -255.172276 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -62.065 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: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -902.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.214295 (E_RNA) where: Base-Base interactions energy: -533.246 where: short stacking energy: -232.717 Base-Backbone interact. energy: -2.172 local terms energy: -237.797173 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -69.765 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -792.100958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.100958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.900958 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -188.433 Base-Backbone interact. energy: -0.713 local terms energy: -228.657736 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -52.865 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -756.173820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.173820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.373820 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -189.866 Base-Backbone interact. energy: 13.835 local terms energy: -243.788575 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -54.904 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -703.251328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.251328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851329 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -169.743 Base-Backbone interact. energy: -2.133 local terms energy: -213.737815 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -44.788 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: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1082.502372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.502372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.502372 (E_RNA) where: Base-Base interactions energy: -649.994 where: short stacking energy: -286.575 Base-Backbone interact. energy: 0.690 local terms energy: -298.198400 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -79.748 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1071.454216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.454216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.654216 (E_RNA) where: Base-Base interactions energy: -651.017 where: short stacking energy: -287.859 Base-Backbone interact. energy: -1.151 local terms energy: -282.485920 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.000000 Total energy: -1047.814709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.814709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.014709 (E_RNA) where: Base-Base interactions energy: -646.457 where: short stacking energy: -263.583 Base-Backbone interact. energy: -1.244 local terms energy: -263.314099 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -76.622 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.050000 Total energy: -1033.957615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.957615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.157615 (E_RNA) where: Base-Base interactions energy: -634.860 where: short stacking energy: -267.277 Base-Backbone interact. energy: 4.401 local terms energy: -266.699161 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.100000 Total energy: -973.462788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.662788 (E_RNA) where: Base-Base interactions energy: -573.004 where: short stacking energy: -248.465 Base-Backbone interact. energy: 1.025 local terms energy: -264.683821 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.150000 Total energy: -927.528713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.528713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.528713 (E_RNA) where: Base-Base interactions energy: -541.063 where: short stacking energy: -228.191 Base-Backbone interact. energy: 0.101 local terms energy: -251.566660 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -65.337 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -866.690329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.690329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.690329 (E_RNA) where: Base-Base interactions energy: -524.314 where: short stacking energy: -211.172 Base-Backbone interact. energy: -0.649 local terms energy: -206.727841 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.175 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: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -787.106007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.106007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.306007 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -188.477 Base-Backbone interact. energy: 0.372 local terms energy: -216.443842 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.300000 Total energy: -767.909946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.909946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.309946 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -206.150 Base-Backbone interact. energy: -0.232 local terms energy: -220.371984 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -47.105 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -665.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846476 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.169 local terms energy: -171.380603 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -25.788 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1093.396895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.396895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.396895 (E_RNA) where: Base-Base interactions energy: -648.832 where: short stacking energy: -302.825 Base-Backbone interact. energy: -0.374 local terms energy: -309.191456 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -88.782 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1062.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.859195 (E_RNA) where: Base-Base interactions energy: -651.671 where: short stacking energy: -284.974 Base-Backbone interact. energy: -1.572 local terms energy: -274.616348 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -80.839 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: 488 Temperature: 1.000000 Total energy: -1059.620982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.620982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.420982 (E_RNA) where: Base-Base interactions energy: -640.323 where: short stacking energy: -277.972 Base-Backbone interact. energy: -0.014 local terms energy: -286.083680 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -78.710 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: 488 Temperature: 1.050000 Total energy: -1012.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.816220 (E_RNA) where: Base-Base interactions energy: -614.840 where: short stacking energy: -250.722 Base-Backbone interact. energy: -2.506 local terms energy: -258.470452 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -70.832 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -964.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.177571 (E_RNA) where: Base-Base interactions energy: -558.253 where: short stacking energy: -239.262 Base-Backbone interact. energy: -1.569 local terms energy: -268.355718 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: -136.800 (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: 488 Temperature: 1.150000 Total energy: -947.876332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.876332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.076332 (E_RNA) where: Base-Base interactions energy: -564.447 where: short stacking energy: -246.469 Base-Backbone interact. energy: -0.712 local terms energy: -245.917797 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: -136.800 (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: 488 Temperature: 1.200000 Total energy: -888.778236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.778236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.778236 (E_RNA) where: Base-Base interactions energy: -506.269 where: short stacking energy: -211.967 Base-Backbone interact. energy: 0.129 local terms energy: -247.638741 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -63.817 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -789.271813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.271813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071813 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -197.115 Base-Backbone interact. energy: 4.187 local terms energy: -216.221922 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -37.516 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -712.415321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.415321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015321 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -171.135 Base-Backbone interact. energy: 1.682 local terms energy: -191.099659 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -36.346 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -711.493334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893334 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.582 local terms energy: -212.513782 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -41.964 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1087.689690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.689690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.889690 (E_RNA) where: Base-Base interactions energy: -656.488 where: short stacking energy: -302.442 Base-Backbone interact. energy: 0.456 local terms energy: -294.858342 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 0.950000 Total energy: -1058.681745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.681745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.681745 (E_RNA) where: Base-Base interactions energy: -637.956 where: short stacking energy: -266.649 Base-Backbone interact. energy: 0.109 local terms energy: -285.835291 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -80.448 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: 489 Temperature: 1.000000 Total energy: -1052.300989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.500989 (E_RNA) where: Base-Base interactions energy: -655.599 where: short stacking energy: -279.891 Base-Backbone interact. energy: 0.594 local terms energy: -260.495874 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.050000 Total energy: -1040.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.117438 (E_RNA) where: Base-Base interactions energy: -623.734 where: short stacking energy: -254.266 Base-Backbone interact. energy: -1.233 local terms energy: -279.149978 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.100000 Total energy: -970.298902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.298902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.498902 (E_RNA) where: Base-Base interactions energy: -570.707 where: short stacking energy: -242.831 Base-Backbone interact. energy: 1.316 local terms energy: -264.108192 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -73.128 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: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -965.637004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.637004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.637004 (E_RNA) where: Base-Base interactions energy: -549.091 where: short stacking energy: -233.516 Base-Backbone interact. energy: -1.820 local terms energy: -279.726654 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -64.132 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -918.455786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.455786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.255786 (E_RNA) where: Base-Base interactions energy: -554.554 where: short stacking energy: -237.475 Base-Backbone interact. energy: -2.221 local terms energy: -228.481320 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -63.445 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -771.018694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.018694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018694 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -194.754 Base-Backbone interact. energy: 2.614 local terms energy: -196.720424 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -41.121 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -713.832737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.832737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832737 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -176.477 Base-Backbone interact. energy: 0.420 local terms energy: -214.210611 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -38.238 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -698.865512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.865512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665512 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.345 local terms energy: -212.836290 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -46.371 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: 490 Temperature: 0.900000 Total energy: -1080.355098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.355098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.555098 (E_RNA) where: Base-Base interactions energy: -639.742 where: short stacking energy: -274.551 Base-Backbone interact. energy: -1.529 local terms energy: -302.283262 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 0.950000 Total energy: -1066.324471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.324471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.324471 (E_RNA) where: Base-Base interactions energy: -633.087 where: short stacking energy: -291.105 Base-Backbone interact. energy: -0.728 local terms energy: -297.508703 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -85.484 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: 490 Temperature: 1.000000 Total energy: -1066.658783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.658783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.858783 (E_RNA) where: Base-Base interactions energy: -655.795 where: short stacking energy: -272.825 Base-Backbone interact. energy: -1.423 local terms energy: -272.640528 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -78.609 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1032.867987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.867987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.067987 (E_RNA) where: Base-Base interactions energy: -624.077 where: short stacking energy: -257.576 Base-Backbone interact. energy: 0.717 local terms energy: -272.708517 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 1.100000 Total energy: -964.029860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.029860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.029860 (E_RNA) where: Base-Base interactions energy: -563.692 where: short stacking energy: -243.694 Base-Backbone interact. energy: 0.219 local terms energy: -265.557520 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -76.590 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: 490 Temperature: 1.150000 Total energy: -947.500548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.700548 (E_RNA) where: Base-Base interactions energy: -577.516 where: short stacking energy: -256.485 Base-Backbone interact. energy: 0.511 local terms energy: -233.696255 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 1.200000 Total energy: -913.072129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.072129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.272129 (E_RNA) where: Base-Base interactions energy: -534.665 where: short stacking energy: -218.815 Base-Backbone interact. energy: -1.319 local terms energy: -240.287810 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 1.250000 Total energy: -793.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.204164 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.234 local terms energy: -215.020341 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -44.244 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -747.244430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.244430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644430 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -180.146 Base-Backbone interact. energy: -0.916 local terms energy: -226.810008 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -48.994 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -718.004137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804137 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -159.647 Base-Backbone interact. energy: 2.287 local terms energy: -226.860202 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -30.464 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: 491 Temperature: 0.900000 Total energy: -1088.371935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.371935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.571935 (E_RNA) where: Base-Base interactions energy: -653.679 where: short stacking energy: -288.426 Base-Backbone interact. energy: 0.532 local terms energy: -298.424884 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 0.950000 Total energy: -1082.168849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.168849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.368849 (E_RNA) where: Base-Base interactions energy: -668.073 where: short stacking energy: -267.059 Base-Backbone interact. energy: 0.380 local terms energy: -277.675581 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -82.988 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 1.000000 Total energy: -1050.722894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.722894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.922894 (E_RNA) where: Base-Base interactions energy: -614.114 where: short stacking energy: -272.862 Base-Backbone interact. energy: -1.619 local terms energy: -298.189938 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 1.050000 Total energy: -976.198250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.198250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.398250 (E_RNA) where: Base-Base interactions energy: -595.773 where: short stacking energy: -238.569 Base-Backbone interact. energy: 0.485 local terms energy: -244.110054 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 1.100000 Total energy: -1007.243862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.243862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.643862 (E_RNA) where: Base-Base interactions energy: -612.013 where: short stacking energy: -270.475 Base-Backbone interact. energy: 1.758 local terms energy: -267.389000 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -80.121 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -943.679684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.679684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.879684 (E_RNA) where: Base-Base interactions energy: -534.753 where: short stacking energy: -225.999 Base-Backbone interact. energy: -2.235 local terms energy: -269.891377 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 1.200000 Total energy: -928.052750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.052750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.852750 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -235.436 Base-Backbone interact. energy: -1.911 local terms energy: -249.706102 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -72.982 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -738.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.538463 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -186.082 Base-Backbone interact. energy: 0.120 local terms energy: -218.668469 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -43.083 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -786.302020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.302020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.102020 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.806 local terms energy: -214.510022 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -38.578 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: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -738.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307871 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -171.664 Base-Backbone interact. energy: -1.231 local terms energy: -224.728943 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -46.903 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1089.476646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.476646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.676646 (E_RNA) where: Base-Base interactions energy: -671.409 where: short stacking energy: -268.887 Base-Backbone interact. energy: -1.522 local terms energy: -279.745851 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -74.343 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: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1076.444267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.444267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.444267 (E_RNA) where: Base-Base interactions energy: -651.144 where: short stacking energy: -291.129 Base-Backbone interact. energy: -1.763 local terms energy: -288.537502 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -73.318 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1055.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.185407 (E_RNA) where: Base-Base interactions energy: -627.186 where: short stacking energy: -276.866 Base-Backbone interact. energy: -0.573 local terms energy: -291.426868 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -84.572 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: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -974.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.828015 (E_RNA) where: Base-Base interactions energy: -568.402 where: short stacking energy: -243.018 Base-Backbone interact. energy: -0.069 local terms energy: -269.356982 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: -136.800 (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: 492 Temperature: 1.100000 Total energy: -1006.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.325368 (E_RNA) where: Base-Base interactions energy: -600.820 where: short stacking energy: -258.446 Base-Backbone interact. energy: -2.218 local terms energy: -266.287653 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -76.411 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -939.616231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.616231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.616231 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -253.352 Base-Backbone interact. energy: -0.685 local terms energy: -230.037279 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -68.080 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -926.266130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.266130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.866130 (E_RNA) where: Base-Base interactions energy: -534.172 where: short stacking energy: -227.051 Base-Backbone interact. energy: -2.170 local terms energy: -258.523545 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -67.351 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -726.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912242 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -188.571 Base-Backbone interact. energy: 2.478 local terms energy: -212.525375 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -45.453 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -742.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.179278 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.652 local terms energy: -225.071836 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -43.600 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -724.573785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773785 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -178.586 Base-Backbone interact. energy: -1.233 local terms energy: -212.810872 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.094 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1089.018773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.018773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.218773 (E_RNA) where: Base-Base interactions energy: -657.750 where: short stacking energy: -266.004 Base-Backbone interact. energy: -4.259 local terms energy: -290.209033 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -80.382 Dist. restrs. and SS energy: -136.800 (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: 493 Temperature: 0.950000 Total energy: -1079.271497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.271497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.271497 (E_RNA) where: Base-Base interactions energy: -649.590 where: short stacking energy: -293.251 Base-Backbone interact. energy: -2.547 local terms energy: -292.134913 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -79.426 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: -1047.415419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.415419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.615419 (E_RNA) where: Base-Base interactions energy: -627.727 where: short stacking energy: -277.602 Base-Backbone interact. energy: -0.865 local terms energy: -282.023463 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -83.598 Dist. restrs. and SS energy: -136.800 (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: 493 Temperature: 1.050000 Total energy: -1017.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.994650 (E_RNA) where: Base-Base interactions energy: -604.077 where: short stacking energy: -253.857 Base-Backbone interact. energy: -0.008 local terms energy: -276.909403 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: -136.800 (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: 493 Temperature: 1.100000 Total energy: -959.555451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.555451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.355451 (E_RNA) where: Base-Base interactions energy: -563.015 where: short stacking energy: -238.859 Base-Backbone interact. energy: -0.753 local terms energy: -262.588379 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -60.916 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: 493 Temperature: 1.150000 Total energy: -936.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.670794 (E_RNA) where: Base-Base interactions energy: -561.874 where: short stacking energy: -236.880 Base-Backbone interact. energy: -1.812 local terms energy: -239.985349 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -61.299 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: 493 Temperature: 1.200000 Total energy: -886.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.556793 (E_RNA) where: Base-Base interactions energy: -509.919 where: short stacking energy: -212.939 Base-Backbone interact. energy: 1.775 local terms energy: -245.413036 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -61.951 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -748.120041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.120041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.320041 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -175.240 Base-Backbone interact. energy: -1.177 local terms energy: -216.884952 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -40.793 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -735.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518060 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -161.534 Base-Backbone interact. energy: -1.236 local terms energy: -201.664442 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -36.711 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -741.862567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.862567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.262567 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -183.155 Base-Backbone interact. energy: -0.146 local terms energy: -216.474593 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -43.968 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) DONE DONE DONE DONE DONE DONE