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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/sdadasd-7b7cf589/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sdadasd-7b7cf589/inputs/seq.fa: 1 curr_seq: _uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaUUCUAGGCGACUAGUaaacaaacaaaGCUCGUAGCGGGAGCCGGACCCUCCGCCUCACGGUGGUCAAAACUCCGCCUGACGAGACCCUUUGCGGCAGGGGUUGAAACGAGCaaaaagaaaaauaaaaaGCGGCCGCUGGCCGC 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((....))))............((((((.(((((.....((((..(((.....))).)))).....))))).......(((((((......)))))))...)))))).................((((((...))))))_ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 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: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 91, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 90, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 89, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 88, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 87, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 86, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 85, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 32, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 136, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 135, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 134, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 133, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 132, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 131, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. 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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. 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: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2238.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2238.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596137 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 2821.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1043.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.330162 (E_RNA) where: Base-Base interactions energy: -645.774 where: short stacking energy: -314.069 Base-Backbone interact. energy: 1.667 local terms energy: -423.223193 where: bonds (distance) C4'-P energy: -96.705 bonds (distance) P-C4' energy: -90.842 flat angles C4'-P-C4' energy: -89.901 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: 23.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -932.309425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.309425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.114077 (E_RNA) where: Base-Base interactions energy: -575.094 where: short stacking energy: -268.857 Base-Backbone interact. energy: -0.051 local terms energy: -384.969043 where: bonds (distance) C4'-P energy: -88.700 bonds (distance) P-C4' energy: -102.349 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 27.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1043.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.980317 (E_RNA) where: Base-Base interactions energy: -657.498 where: short stacking energy: -306.846 Base-Backbone interact. energy: -1.803 local terms energy: -394.678648 where: bonds (distance) C4'-P energy: -80.796 bonds (distance) P-C4' energy: -98.144 flat angles C4'-P-C4' energy: -91.723 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1039.627137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.627137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.982522 (E_RNA) where: Base-Base interactions energy: -652.967 where: short stacking energy: -289.766 Base-Backbone interact. energy: -0.071 local terms energy: -395.944544 where: bonds (distance) C4'-P energy: -90.426 bonds (distance) P-C4' energy: -97.827 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -799.748430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.748430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.725750 (E_RNA) where: Base-Base interactions energy: -494.255 where: short stacking energy: -226.255 Base-Backbone interact. energy: 0.220 local terms energy: -339.690877 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -89.337 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 33.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -801.346766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.346766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.906791 (E_RNA) where: Base-Base interactions energy: -506.936 where: short stacking energy: -236.593 Base-Backbone interact. energy: -1.980 local terms energy: -313.990831 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -70.275 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 21.560 (S_DIST_RNA) chem. 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: -819.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.013219 (E_RNA) where: Base-Base interactions energy: -543.572 where: short stacking energy: -233.100 Base-Backbone interact. energy: -1.522 local terms energy: -288.920151 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -762.619164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.619164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.291290 (E_RNA) where: Base-Base interactions energy: -503.057 where: short stacking energy: -219.377 Base-Backbone interact. energy: -0.890 local terms energy: -280.344549 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -82.021 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 21.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -745.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.789384 (E_RNA) where: Base-Base interactions energy: -466.493 where: short stacking energy: -190.329 Base-Backbone interact. energy: -1.332 local terms energy: -315.964471 where: bonds (distance) C4'-P energy: -80.681 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 37.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -783.392480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.198419 (E_RNA) where: Base-Base interactions energy: -543.202 where: short stacking energy: -213.075 Base-Backbone interact. energy: -1.553 local terms energy: -246.443992 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1188.601740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.601740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.654653 (E_RNA) where: Base-Base interactions energy: -767.397 where: short stacking energy: -343.987 Base-Backbone interact. energy: -2.875 local terms energy: -422.381905 where: bonds (distance) C4'-P energy: -91.586 bonds (distance) P-C4' energy: -82.848 flat angles C4'-P-C4' energy: -104.065 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1134.644207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.644207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.882810 (E_RNA) where: Base-Base interactions energy: -739.312 where: short stacking energy: -333.413 Base-Backbone interact. energy: -0.371 local terms energy: -399.199306 where: bonds (distance) C4'-P energy: -84.570 bonds (distance) P-C4' energy: -92.606 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1024.269722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.269722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.383951 (E_RNA) where: Base-Base interactions energy: -661.402 where: short stacking energy: -293.067 Base-Backbone interact. energy: -1.343 local terms energy: -373.639355 where: bonds (distance) C4'-P energy: -83.170 bonds (distance) P-C4' energy: -88.718 flat angles C4'-P-C4' energy: -87.935 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1172.676812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.676812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.394493 (E_RNA) where: Base-Base interactions energy: -775.676 where: short stacking energy: -352.970 Base-Backbone interact. energy: -0.611 local terms energy: -399.107975 where: bonds (distance) C4'-P energy: -84.460 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -93.120 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -922.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.179316 (E_RNA) where: Base-Base interactions energy: -580.377 where: short stacking energy: -235.673 Base-Backbone interact. energy: -3.660 local terms energy: -353.143039 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -89.978 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1024.178953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.178953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.327069 (E_RNA) where: Base-Base interactions energy: -674.296 where: short stacking energy: -278.749 Base-Backbone interact. energy: -4.791 local terms energy: -351.240027 where: bonds (distance) C4'-P energy: -79.722 bonds (distance) P-C4' energy: -84.211 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -904.549725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.269115 (E_RNA) where: Base-Base interactions energy: -574.177 where: short stacking energy: -246.319 Base-Backbone interact. energy: -1.756 local terms energy: -339.335554 where: bonds (distance) C4'-P energy: -80.229 bonds (distance) P-C4' energy: -84.963 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -924.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.027415 (E_RNA) where: Base-Base interactions energy: -617.575 where: short stacking energy: -254.560 Base-Backbone interact. energy: -0.868 local terms energy: -318.583566 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -803.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.517389 (E_RNA) where: Base-Base interactions energy: -516.423 where: short stacking energy: -234.064 Base-Backbone interact. energy: 4.248 local terms energy: -311.342998 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -88.430 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 19.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -925.014069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.014069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.986334 (E_RNA) where: Base-Base interactions energy: -612.894 where: short stacking energy: -254.594 Base-Backbone interact. energy: 1.602 local terms energy: -321.694289 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1216.033853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.289636 (E_RNA) where: Base-Base interactions energy: -764.596 where: short stacking energy: -358.861 Base-Backbone interact. energy: 0.169 local terms energy: -457.862766 where: bonds (distance) C4'-P energy: -96.603 bonds (distance) P-C4' energy: -104.031 flat angles C4'-P-C4' energy: -95.991 flat angles P-C4'-P energy: -65.135 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1247.480521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.465223 (E_RNA) where: Base-Base interactions energy: -832.871 where: short stacking energy: -365.636 Base-Backbone interact. energy: -0.025 local terms energy: -419.568932 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -85.366 flat angles C4'-P-C4' energy: -98.847 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -93.129 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1253.437198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.437198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.915763 (E_RNA) where: Base-Base interactions energy: -827.465 where: short stacking energy: -367.491 Base-Backbone interact. energy: -0.996 local terms energy: -428.454682 where: bonds (distance) C4'-P energy: -88.567 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -100.383 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1058.921223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.921223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.577031 (E_RNA) where: Base-Base interactions energy: -675.375 where: short stacking energy: -302.290 Base-Backbone interact. energy: -0.781 local terms energy: -393.421180 where: bonds (distance) C4'-P energy: -82.906 bonds (distance) P-C4' energy: -98.175 flat angles C4'-P-C4' energy: -87.615 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1094.672538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.672538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.873078 (E_RNA) where: Base-Base interactions energy: -716.328 where: short stacking energy: -312.988 Base-Backbone interact. energy: -1.514 local terms energy: -384.030437 where: bonds (distance) C4'-P energy: -79.185 bonds (distance) P-C4' energy: -83.544 flat angles C4'-P-C4' energy: -93.935 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1027.226429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.226429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.363636 (E_RNA) where: Base-Base interactions energy: -670.555 where: short stacking energy: -280.795 Base-Backbone interact. energy: -0.635 local terms energy: -368.174066 where: bonds (distance) C4'-P energy: -87.225 bonds (distance) P-C4' energy: -81.855 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -972.972900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.972900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.306794 (E_RNA) where: Base-Base interactions energy: -634.594 where: short stacking energy: -270.994 Base-Backbone interact. energy: -2.543 local terms energy: -350.169262 where: bonds (distance) C4'-P energy: -84.461 bonds (distance) P-C4' energy: -75.626 flat angles C4'-P-C4' energy: -87.404 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 14.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -965.588019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.588019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.885834 (E_RNA) where: Base-Base interactions energy: -635.858 where: short stacking energy: -265.750 Base-Backbone interact. energy: -1.368 local terms energy: -340.660380 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -81.328 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1012.159066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.159066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.895120 (E_RNA) where: Base-Base interactions energy: -719.497 where: short stacking energy: -289.038 Base-Backbone interact. energy: 1.205 local terms energy: -295.602711 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -873.858778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.858778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.036169 (E_RNA) where: Base-Base interactions energy: -606.970 where: short stacking energy: -252.840 Base-Backbone interact. energy: -1.834 local terms energy: -286.231559 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -79.923 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 21.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1256.732551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.732551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.366398 (E_RNA) where: Base-Base interactions energy: -825.954 where: short stacking energy: -396.638 Base-Backbone interact. energy: -1.015 local terms energy: -437.396600 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -101.791 flat angles P-C4'-P energy: -63.120 tors. eta vs tors. theta energy: -106.943 Dist. restrs. and SS energy: 7.634 (S_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: 5 Temperature: 0.950000 Total energy: -1233.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.374199 (E_RNA) where: Base-Base interactions energy: -833.752 where: short stacking energy: -360.421 Base-Backbone interact. energy: -2.239 local terms energy: -402.383963 where: bonds (distance) C4'-P energy: -76.172 bonds (distance) P-C4' energy: -95.013 flat angles C4'-P-C4' energy: -96.499 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1303.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.886351 (E_RNA) where: Base-Base interactions energy: -868.855 where: short stacking energy: -369.071 Base-Backbone interact. energy: -2.516 local terms energy: -433.515463 where: bonds (distance) C4'-P energy: -92.011 bonds (distance) P-C4' energy: -88.632 flat angles C4'-P-C4' energy: -94.713 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -103.740 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1195.233347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.233347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.157355 (E_RNA) where: Base-Base interactions energy: -780.542 where: short stacking energy: -332.928 Base-Backbone interact. energy: -2.616 local terms energy: -416.998477 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -96.384 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1060.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.064132 (E_RNA) where: Base-Base interactions energy: -716.345 where: short stacking energy: -297.948 Base-Backbone interact. energy: -1.206 local terms energy: -354.513810 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -82.603 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1065.262845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.262845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.245611 (E_RNA) where: Base-Base interactions energy: -721.129 where: short stacking energy: -339.185 Base-Backbone interact. energy: 0.936 local terms energy: -353.052167 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -87.454 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. 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: -1059.939406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.115655 (E_RNA) where: Base-Base interactions energy: -708.274 where: short stacking energy: -294.350 Base-Backbone interact. energy: -0.278 local terms energy: -361.563664 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -83.061 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1125.456987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.456987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.250903 (E_RNA) where: Base-Base interactions energy: -760.991 where: short stacking energy: -316.711 Base-Backbone interact. energy: -2.374 local terms energy: -368.886235 where: bonds (distance) C4'-P energy: -91.578 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -954.473702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.473702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.617560 (E_RNA) where: Base-Base interactions energy: -629.207 where: short stacking energy: -264.400 Base-Backbone interact. energy: -1.890 local terms energy: -333.519795 where: bonds (distance) C4'-P energy: -77.955 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -947.884479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.884479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.935207 (E_RNA) where: Base-Base interactions energy: -657.488 where: short stacking energy: -261.093 Base-Backbone interact. energy: -2.958 local terms energy: -294.488979 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1339.456665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.456665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.214685 (E_RNA) where: Base-Base interactions energy: -897.533 where: short stacking energy: -406.216 Base-Backbone interact. energy: -0.489 local terms energy: -445.193410 where: bonds (distance) C4'-P energy: -93.585 bonds (distance) P-C4' energy: -92.089 flat angles C4'-P-C4' energy: -91.212 flat angles P-C4'-P energy: -77.216 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1229.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.434814 (E_RNA) where: Base-Base interactions energy: -844.850 where: short stacking energy: -368.982 Base-Backbone interact. energy: -1.408 local terms energy: -391.176441 where: bonds (distance) C4'-P energy: -81.221 bonds (distance) P-C4' energy: -90.551 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1303.413000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.634842 (E_RNA) where: Base-Base interactions energy: -871.195 where: short stacking energy: -381.291 Base-Backbone interact. energy: -0.459 local terms energy: -432.980829 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -85.887 flat angles C4'-P-C4' energy: -101.928 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -102.307 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1253.033230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.033230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.494754 (E_RNA) where: Base-Base interactions energy: -831.255 where: short stacking energy: -373.443 Base-Backbone interact. energy: -0.646 local terms energy: -424.593884 where: bonds (distance) C4'-P energy: -85.116 bonds (distance) P-C4' energy: -94.894 flat angles C4'-P-C4' energy: -91.239 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1162.120177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.120177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.687217 (E_RNA) where: Base-Base interactions energy: -792.716 where: short stacking energy: -344.696 Base-Backbone interact. energy: 2.794 local terms energy: -376.765399 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -88.761 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -82.700 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1054.057922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.057922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.854616 (E_RNA) where: Base-Base interactions energy: -706.747 where: short stacking energy: -307.729 Base-Backbone interact. energy: -1.094 local terms energy: -361.013891 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -85.871 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1155.787139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.787139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.768036 (E_RNA) where: Base-Base interactions energy: -782.119 where: short stacking energy: -320.203 Base-Backbone interact. energy: -2.530 local terms energy: -372.119079 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -89.360 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -52.785 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1011.436345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.436345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.852199 (E_RNA) where: Base-Base interactions energy: -681.080 where: short stacking energy: -263.041 Base-Backbone interact. energy: -0.457 local terms energy: -339.314557 where: bonds (distance) C4'-P energy: -88.247 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1044.375757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.375757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.210548 (E_RNA) where: Base-Base interactions energy: -720.641 where: short stacking energy: -291.901 Base-Backbone interact. energy: -3.949 local terms energy: -320.621060 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -911.106922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.106922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.503673 (E_RNA) where: Base-Base interactions energy: -607.378 where: short stacking energy: -254.497 Base-Backbone interact. energy: 0.289 local terms energy: -316.414358 where: bonds (distance) C4'-P energy: -78.418 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1355.676663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.676663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.806012 (E_RNA) where: Base-Base interactions energy: -910.585 where: short stacking energy: -410.456 Base-Backbone interact. energy: 1.491 local terms energy: -449.712721 where: bonds (distance) C4'-P energy: -101.768 bonds (distance) P-C4' energy: -90.898 flat angles C4'-P-C4' energy: -95.893 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -98.520 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1356.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.702963 (E_RNA) where: Base-Base interactions energy: -915.614 where: short stacking energy: -412.575 Base-Backbone interact. energy: -2.170 local terms energy: -439.918188 where: bonds (distance) C4'-P energy: -82.795 bonds (distance) P-C4' energy: -89.038 flat angles C4'-P-C4' energy: -93.787 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -107.316 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1225.441699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.441699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.840058 (E_RNA) where: Base-Base interactions energy: -820.744 where: short stacking energy: -347.011 Base-Backbone interact. energy: -2.066 local terms energy: -406.029629 where: bonds (distance) C4'-P energy: -80.485 bonds (distance) P-C4' energy: -84.517 flat angles C4'-P-C4' energy: -93.785 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1241.145953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.145953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.850039 (E_RNA) where: Base-Base interactions energy: -843.129 where: short stacking energy: -361.039 Base-Backbone interact. energy: -2.891 local terms energy: -400.830183 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -88.623 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1219.859164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.859164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.121345 (E_RNA) where: Base-Base interactions energy: -808.895 where: short stacking energy: -347.909 Base-Backbone interact. energy: -2.085 local terms energy: -411.141660 where: bonds (distance) C4'-P energy: -87.732 bonds (distance) P-C4' energy: -81.230 flat angles C4'-P-C4' energy: -93.296 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -87.250 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1203.550051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.550051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.345614 (E_RNA) where: Base-Base interactions energy: -819.911 where: short stacking energy: -334.593 Base-Backbone interact. energy: -1.132 local terms energy: -386.302089 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -84.078 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -90.517 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1064.519913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.519913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.816736 (E_RNA) where: Base-Base interactions energy: -731.647 where: short stacking energy: -326.201 Base-Backbone interact. energy: -1.249 local terms energy: -337.921327 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1096.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.500704 (E_RNA) where: Base-Base interactions energy: -749.030 where: short stacking energy: -320.249 Base-Backbone interact. energy: 0.289 local terms energy: -349.759918 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -82.440 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1062.646562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.646562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.562928 (E_RNA) where: Base-Base interactions energy: -722.220 where: short stacking energy: -305.933 Base-Backbone interact. energy: -2.204 local terms energy: -344.139231 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -910.703902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.703902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.094253 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -261.736 Base-Backbone interact. energy: 1.854 local terms energy: -303.386287 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -81.093 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1368.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.671030 (E_RNA) where: Base-Base interactions energy: -922.284 where: short stacking energy: -427.172 Base-Backbone interact. energy: 0.442 local terms energy: -450.828707 where: bonds (distance) C4'-P energy: -99.258 bonds (distance) P-C4' energy: -100.516 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1368.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.069969 (E_RNA) where: Base-Base interactions energy: -904.092 where: short stacking energy: -383.826 Base-Backbone interact. energy: -1.657 local terms energy: -463.321091 where: bonds (distance) C4'-P energy: -102.655 bonds (distance) P-C4' energy: -95.738 flat angles C4'-P-C4' energy: -97.039 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -100.536 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1298.103493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.103493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.801560 (E_RNA) where: Base-Base interactions energy: -881.670 where: short stacking energy: -377.609 Base-Backbone interact. energy: -1.523 local terms energy: -415.609083 where: bonds (distance) C4'-P energy: -80.207 bonds (distance) P-C4' energy: -89.690 flat angles C4'-P-C4' energy: -87.228 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1195.373344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.373344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.690816 (E_RNA) where: Base-Base interactions energy: -815.457 where: short stacking energy: -354.095 Base-Backbone interact. energy: -1.573 local terms energy: -381.660820 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -80.220 flat angles C4'-P-C4' energy: -88.166 flat angles P-C4'-P energy: -64.147 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1235.303482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.750837 (E_RNA) where: Base-Base interactions energy: -854.322 where: short stacking energy: -374.699 Base-Backbone interact. energy: -2.031 local terms energy: -379.397420 where: bonds (distance) C4'-P energy: -72.934 bonds (distance) P-C4' energy: -85.849 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1236.028358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.028358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.343990 (E_RNA) where: Base-Base interactions energy: -820.783 where: short stacking energy: -343.817 Base-Backbone interact. energy: 0.867 local terms energy: -418.427985 where: bonds (distance) C4'-P energy: -95.065 bonds (distance) P-C4' energy: -80.638 flat angles C4'-P-C4' energy: -86.832 flat angles P-C4'-P energy: -71.690 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1177.517786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.517786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.491826 (E_RNA) where: Base-Base interactions energy: -778.341 where: short stacking energy: -347.137 Base-Backbone interact. energy: -2.099 local terms energy: -399.051515 where: bonds (distance) C4'-P energy: -86.556 bonds (distance) P-C4' energy: -78.902 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1075.101211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.101211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.432138 (E_RNA) where: Base-Base interactions energy: -688.870 where: short stacking energy: -291.992 Base-Backbone interact. energy: 0.781 local terms energy: -393.342717 where: bonds (distance) C4'-P energy: -88.741 bonds (distance) P-C4' energy: -87.838 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1095.237279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.237279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.442634 (E_RNA) where: Base-Base interactions energy: -753.608 where: short stacking energy: -310.052 Base-Backbone interact. energy: -3.167 local terms energy: -341.668089 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -79.218 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -970.391050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.391050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.888830 (E_RNA) where: Base-Base interactions energy: -658.892 where: short stacking energy: -267.172 Base-Backbone interact. energy: -2.079 local terms energy: -320.917866 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -83.310 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1392.485922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.485922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.672867 (E_RNA) where: Base-Base interactions energy: -950.299 where: short stacking energy: -420.470 Base-Backbone interact. energy: 1.058 local terms energy: -446.431805 where: bonds (distance) C4'-P energy: -88.014 bonds (distance) P-C4' energy: -99.641 flat angles C4'-P-C4' energy: -99.169 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -108.188 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1362.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.626869 (E_RNA) where: Base-Base interactions energy: -940.280 where: short stacking energy: -396.509 Base-Backbone interact. energy: 2.147 local terms energy: -425.493791 where: bonds (distance) C4'-P energy: -87.561 bonds (distance) P-C4' energy: -86.284 flat angles C4'-P-C4' energy: -96.313 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1275.196840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.196840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.301420 (E_RNA) where: Base-Base interactions energy: -843.293 where: short stacking energy: -380.917 Base-Backbone interact. energy: -1.116 local terms energy: -431.892848 where: bonds (distance) C4'-P energy: -87.206 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -98.488 flat angles P-C4'-P energy: -63.077 tors. eta vs tors. theta energy: -92.732 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1299.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.389526 (E_RNA) where: Base-Base interactions energy: -866.061 where: short stacking energy: -376.119 Base-Backbone interact. energy: 0.444 local terms energy: -434.772108 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -89.481 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -59.826 tors. eta vs tors. theta energy: -99.224 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1163.560607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.560607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.209906 (E_RNA) where: Base-Base interactions energy: -784.535 where: short stacking energy: -353.304 Base-Backbone interact. energy: -0.920 local terms energy: -380.754699 where: bonds (distance) C4'-P energy: -84.171 bonds (distance) P-C4' energy: -82.118 flat angles C4'-P-C4' energy: -84.898 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1242.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.113821 (E_RNA) where: Base-Base interactions energy: -858.471 where: short stacking energy: -368.897 Base-Backbone interact. energy: -1.118 local terms energy: -386.524350 where: bonds (distance) C4'-P energy: -79.809 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -94.433 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -98.082 Dist. restrs. and SS energy: 4.070 (S_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: 9 Temperature: 1.200000 Total energy: -1147.626777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.626777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.314732 (E_RNA) where: Base-Base interactions energy: -760.934 where: short stacking energy: -327.705 Base-Backbone interact. energy: -1.990 local terms energy: -386.391006 where: bonds (distance) C4'-P energy: -83.966 bonds (distance) P-C4' energy: -78.445 flat angles C4'-P-C4' energy: -89.948 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1156.966134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.966134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.865722 (E_RNA) where: Base-Base interactions energy: -775.889 where: short stacking energy: -327.640 Base-Backbone interact. energy: -3.018 local terms energy: -379.958862 where: bonds (distance) C4'-P energy: -75.088 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -57.748 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1056.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.944839 (E_RNA) where: Base-Base interactions energy: -709.697 where: short stacking energy: -320.338 Base-Backbone interact. energy: -1.538 local terms energy: -353.710326 where: bonds (distance) C4'-P energy: -80.267 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -80.291 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -982.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.594671 (E_RNA) where: Base-Base interactions energy: -666.168 where: short stacking energy: -284.037 Base-Backbone interact. energy: -0.459 local terms energy: -329.966775 where: bonds (distance) C4'-P energy: -82.529 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1402.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.762288 (E_RNA) where: Base-Base interactions energy: -941.258 where: short stacking energy: -412.859 Base-Backbone interact. energy: -0.358 local terms energy: -464.145626 where: bonds (distance) C4'-P energy: -92.480 bonds (distance) P-C4' energy: -92.068 flat angles C4'-P-C4' energy: -103.600 flat angles P-C4'-P energy: -60.389 tors. eta vs tors. theta energy: -115.608 Dist. restrs. and SS energy: 2.767 (S_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: -1386.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.797581 (E_RNA) where: Base-Base interactions energy: -950.429 where: short stacking energy: -422.012 Base-Backbone interact. energy: -1.615 local terms energy: -435.752941 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -99.619 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -113.398 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1370.326647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.326647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.207165 (E_RNA) where: Base-Base interactions energy: -917.831 where: short stacking energy: -397.882 Base-Backbone interact. energy: -2.273 local terms energy: -451.103207 where: bonds (distance) C4'-P energy: -89.803 bonds (distance) P-C4' energy: -86.072 flat angles C4'-P-C4' energy: -98.315 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -114.682 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1288.845482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.845482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.633655 (E_RNA) where: Base-Base interactions energy: -852.092 where: short stacking energy: -377.489 Base-Backbone interact. energy: 0.605 local terms energy: -438.146898 where: bonds (distance) C4'-P energy: -76.930 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -95.412 flat angles P-C4'-P energy: -65.926 tors. eta vs tors. theta energy: -105.540 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1270.114558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.114558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.429690 (E_RNA) where: Base-Base interactions energy: -848.081 where: short stacking energy: -378.113 Base-Backbone interact. energy: -0.594 local terms energy: -425.754242 where: bonds (distance) C4'-P energy: -80.404 bonds (distance) P-C4' energy: -86.918 flat angles C4'-P-C4' energy: -89.326 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -104.466 Dist. restrs. and SS energy: 4.315 (S_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: -1107.168122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.168122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.932869 (E_RNA) where: Base-Base interactions energy: -744.579 where: short stacking energy: -320.022 Base-Backbone interact. energy: -2.279 local terms energy: -366.074338 where: bonds (distance) C4'-P energy: -84.022 bonds (distance) P-C4' energy: -79.178 flat angles C4'-P-C4' energy: -87.927 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1141.047483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.826828 (E_RNA) where: Base-Base interactions energy: -774.142 where: short stacking energy: -328.496 Base-Backbone interact. energy: -2.923 local terms energy: -366.761390 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -80.335 flat angles C4'-P-C4' energy: -90.553 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 2.779 (S_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: 10 Temperature: 1.250000 Total energy: -1104.258096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.258096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.543981 (E_RNA) where: Base-Base interactions energy: -757.753 where: short stacking energy: -315.281 Base-Backbone interact. energy: -0.640 local terms energy: -347.151166 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -87.259 flat angles C4'-P-C4' energy: -82.878 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1033.992288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.992288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.280981 (E_RNA) where: Base-Base interactions energy: -701.302 where: short stacking energy: -279.632 Base-Backbone interact. energy: 0.994 local terms energy: -342.972807 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1021.928535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.928535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.653346 (E_RNA) where: Base-Base interactions energy: -717.393 where: short stacking energy: -318.763 Base-Backbone interact. energy: 3.927 local terms energy: -313.187189 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1403.701450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.701450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.381318 (E_RNA) where: Base-Base interactions energy: -945.436 where: short stacking energy: -416.841 Base-Backbone interact. energy: -3.504 local terms energy: -457.441214 where: bonds (distance) C4'-P energy: -89.975 bonds (distance) P-C4' energy: -93.449 flat angles C4'-P-C4' energy: -100.228 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -107.909 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1422.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.478220 (E_RNA) where: Base-Base interactions energy: -974.666 where: short stacking energy: -433.356 Base-Backbone interact. energy: 0.582 local terms energy: -450.393956 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -91.523 flat angles C4'-P-C4' energy: -96.300 flat angles P-C4'-P energy: -61.163 tors. eta vs tors. theta energy: -114.884 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1390.381069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.381069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.570409 (E_RNA) where: Base-Base interactions energy: -920.063 where: short stacking energy: -410.975 Base-Backbone interact. energy: 0.737 local terms energy: -472.243943 where: bonds (distance) C4'-P energy: -96.176 bonds (distance) P-C4' energy: -90.260 flat angles C4'-P-C4' energy: -101.358 flat angles P-C4'-P energy: -76.515 tors. eta vs tors. theta energy: -107.934 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1345.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.574913 (E_RNA) where: Base-Base interactions energy: -929.398 where: short stacking energy: -389.561 Base-Backbone interact. energy: -1.382 local terms energy: -421.795467 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -92.462 flat angles C4'-P-C4' energy: -90.570 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -115.558 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1271.029453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.029453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.837121 (E_RNA) where: Base-Base interactions energy: -867.865 where: short stacking energy: -371.364 Base-Backbone interact. energy: -1.443 local terms energy: -402.529418 where: bonds (distance) C4'-P energy: -78.367 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -98.840 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1240.961024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.961024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.223488 (E_RNA) where: Base-Base interactions energy: -818.482 where: short stacking energy: -346.730 Base-Backbone interact. energy: -1.831 local terms energy: -422.910256 where: bonds (distance) C4'-P energy: -84.449 bonds (distance) P-C4' energy: -83.565 flat angles C4'-P-C4' energy: -99.437 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1066.851020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.851020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.045242 (E_RNA) where: Base-Base interactions energy: -707.825 where: short stacking energy: -296.559 Base-Backbone interact. energy: -0.399 local terms energy: -362.820709 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -86.091 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: 4.194 (S_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: 11 Temperature: 1.250000 Total energy: -1092.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.083821 (E_RNA) where: Base-Base interactions energy: -737.362 where: short stacking energy: -305.580 Base-Backbone interact. energy: -1.031 local terms energy: -355.690651 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -88.840 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1069.659976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.659976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.475870 (E_RNA) where: Base-Base interactions energy: -731.407 where: short stacking energy: -304.777 Base-Backbone interact. energy: 0.250 local terms energy: -344.319155 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -91.957 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1025.605998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.605998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.037475 (E_RNA) where: Base-Base interactions energy: -695.213 where: short stacking energy: -290.742 Base-Backbone interact. energy: -1.133 local terms energy: -332.690674 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -71.545 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1416.949306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.949306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.018262 (E_RNA) where: Base-Base interactions energy: -951.969 where: short stacking energy: -421.094 Base-Backbone interact. energy: -0.908 local terms energy: -466.141069 where: bonds (distance) C4'-P energy: -91.283 bonds (distance) P-C4' energy: -92.461 flat angles C4'-P-C4' energy: -98.552 flat angles P-C4'-P energy: -73.665 tors. eta vs tors. theta energy: -110.180 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1439.457377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.634623 (E_RNA) where: Base-Base interactions energy: -975.544 where: short stacking energy: -420.799 Base-Backbone interact. energy: -0.143 local terms energy: -464.946762 where: bonds (distance) C4'-P energy: -88.377 bonds (distance) P-C4' energy: -96.765 flat angles C4'-P-C4' energy: -99.434 flat angles P-C4'-P energy: -61.387 tors. eta vs tors. theta energy: -118.985 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1417.912409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.584782 (E_RNA) where: Base-Base interactions energy: -962.574 where: short stacking energy: -425.085 Base-Backbone interact. energy: -1.584 local terms energy: -458.427601 where: bonds (distance) C4'-P energy: -78.881 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -97.152 flat angles P-C4'-P energy: -73.589 tors. eta vs tors. theta energy: -118.597 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1335.094265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.094265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.894867 (E_RNA) where: Base-Base interactions energy: -893.916 where: short stacking energy: -405.245 Base-Backbone interact. energy: -2.073 local terms energy: -439.905412 where: bonds (distance) C4'-P energy: -88.013 bonds (distance) P-C4' energy: -87.301 flat angles C4'-P-C4' energy: -96.400 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -112.089 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1309.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.416784 (E_RNA) where: Base-Base interactions energy: -894.012 where: short stacking energy: -355.945 Base-Backbone interact. energy: -2.568 local terms energy: -414.836788 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -78.052 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -99.231 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1225.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.613102 (E_RNA) where: Base-Base interactions energy: -829.798 where: short stacking energy: -359.238 Base-Backbone interact. energy: 0.541 local terms energy: -397.355975 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -58.583 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1192.694125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.694125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.003999 (E_RNA) where: Base-Base interactions energy: -792.046 where: short stacking energy: -338.681 Base-Backbone interact. energy: -0.274 local terms energy: -403.684118 where: bonds (distance) C4'-P energy: -89.867 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -86.138 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1042.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.377872 (E_RNA) where: Base-Base interactions energy: -704.586 where: short stacking energy: -306.738 Base-Backbone interact. energy: -0.868 local terms energy: -342.923810 where: bonds (distance) C4'-P energy: -79.940 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1080.326852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.326852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.778785 (E_RNA) where: Base-Base interactions energy: -762.296 where: short stacking energy: -312.687 Base-Backbone interact. energy: -1.599 local terms energy: -317.883791 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -80.447 flat angles C4'-P-C4' energy: -72.455 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1065.528864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.528864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.721094 (E_RNA) where: Base-Base interactions energy: -729.260 where: short stacking energy: -302.965 Base-Backbone interact. energy: -3.219 local terms energy: -335.242144 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -80.748 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1428.671058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.671058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.641341 (E_RNA) where: Base-Base interactions energy: -967.232 where: short stacking energy: -435.872 Base-Backbone interact. energy: -1.079 local terms energy: -464.330838 where: bonds (distance) C4'-P energy: -93.859 bonds (distance) P-C4' energy: -91.988 flat angles C4'-P-C4' energy: -99.248 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -114.832 Dist. restrs. and SS energy: 3.970 (S_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: 13 Temperature: 0.950000 Total energy: -1448.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.503891 (E_RNA) where: Base-Base interactions energy: -975.933 where: short stacking energy: -436.484 Base-Backbone interact. energy: 4.745 local terms energy: -482.316383 where: bonds (distance) C4'-P energy: -88.499 bonds (distance) P-C4' energy: -96.195 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -78.385 tors. eta vs tors. theta energy: -123.744 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1434.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.923309 (E_RNA) where: Base-Base interactions energy: -980.455 where: short stacking energy: -443.574 Base-Backbone interact. energy: -1.101 local terms energy: -454.367120 where: bonds (distance) C4'-P energy: -90.791 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -91.106 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -125.349 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1321.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.196590 (E_RNA) where: Base-Base interactions energy: -906.486 where: short stacking energy: -378.309 Base-Backbone interact. energy: -0.883 local terms energy: -414.828155 where: bonds (distance) C4'-P energy: -85.352 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -95.066 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -101.730 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1315.916890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.916890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.894074 (E_RNA) where: Base-Base interactions energy: -870.304 where: short stacking energy: -380.226 Base-Backbone interact. energy: -0.617 local terms energy: -445.973029 where: bonds (distance) C4'-P energy: -95.273 bonds (distance) P-C4' energy: -84.836 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -63.455 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1247.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.803303 (E_RNA) where: Base-Base interactions energy: -840.098 where: short stacking energy: -350.859 Base-Backbone interact. energy: -0.568 local terms energy: -408.137169 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -93.290 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1213.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.815242 (E_RNA) where: Base-Base interactions energy: -835.449 where: short stacking energy: -366.661 Base-Backbone interact. energy: -1.578 local terms energy: -377.788109 where: bonds (distance) C4'-P energy: -80.056 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -79.539 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -93.895 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1115.417972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.417972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.558468 (E_RNA) where: Base-Base interactions energy: -739.061 where: short stacking energy: -316.063 Base-Backbone interact. energy: 0.114 local terms energy: -377.611382 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -92.488 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1077.295202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.295202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.595568 (E_RNA) where: Base-Base interactions energy: -699.613 where: short stacking energy: -297.087 Base-Backbone interact. energy: -2.887 local terms energy: -379.095128 where: bonds (distance) C4'-P energy: -81.480 bonds (distance) P-C4' energy: -79.243 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1080.997648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.997648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.187422 (E_RNA) where: Base-Base interactions energy: -742.047 where: short stacking energy: -298.078 Base-Backbone interact. energy: -0.857 local terms energy: -339.283439 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1492.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.789762 (E_RNA) where: Base-Base interactions energy: -1015.269 where: short stacking energy: -467.206 Base-Backbone interact. energy: -1.672 local terms energy: -477.848462 where: bonds (distance) C4'-P energy: -96.848 bonds (distance) P-C4' energy: -86.265 flat angles C4'-P-C4' energy: -94.723 flat angles P-C4'-P energy: -71.479 tors. eta vs tors. theta energy: -128.533 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1390.932583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.932583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.295741 (E_RNA) where: Base-Base interactions energy: -930.908 where: short stacking energy: -434.863 Base-Backbone interact. energy: -2.890 local terms energy: -459.498251 where: bonds (distance) C4'-P energy: -93.063 bonds (distance) P-C4' energy: -91.195 flat angles C4'-P-C4' energy: -101.795 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -111.486 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1463.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.776681 (E_RNA) where: Base-Base interactions energy: -1003.301 where: short stacking energy: -445.718 Base-Backbone interact. energy: -0.921 local terms energy: -460.554915 where: bonds (distance) C4'-P energy: -85.646 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -70.199 tors. eta vs tors. theta energy: -132.546 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1378.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.128558 (E_RNA) where: Base-Base interactions energy: -932.772 where: short stacking energy: -417.336 Base-Backbone interact. energy: 0.039 local terms energy: -446.396055 where: bonds (distance) C4'-P energy: -79.428 bonds (distance) P-C4' energy: -81.602 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -114.051 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1296.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.108006 (E_RNA) where: Base-Base interactions energy: -882.138 where: short stacking energy: -377.940 Base-Backbone interact. energy: -1.417 local terms energy: -414.552134 where: bonds (distance) C4'-P energy: -86.794 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -60.658 tors. eta vs tors. theta energy: -92.494 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1246.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.098462 (E_RNA) where: Base-Base interactions energy: -856.936 where: short stacking energy: -372.228 Base-Backbone interact. energy: 1.322 local terms energy: -392.484471 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -85.747 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1196.421238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.421238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.314026 (E_RNA) where: Base-Base interactions energy: -801.503 where: short stacking energy: -342.815 Base-Backbone interact. energy: -0.588 local terms energy: -395.223603 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1172.894734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.894734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.819854 (E_RNA) where: Base-Base interactions energy: -779.592 where: short stacking energy: -325.610 Base-Backbone interact. energy: -0.728 local terms energy: -398.499799 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -72.388 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1114.729521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.729521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.784089 (E_RNA) where: Base-Base interactions energy: -759.417 where: short stacking energy: -323.507 Base-Backbone interact. energy: -0.437 local terms energy: -356.930203 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1041.796253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.796253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.891961 (E_RNA) where: Base-Base interactions energy: -704.485 where: short stacking energy: -284.374 Base-Backbone interact. energy: -2.101 local terms energy: -343.306246 where: bonds (distance) C4'-P energy: -84.860 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1512.411942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.411942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.676935 (E_RNA) where: Base-Base interactions energy: -1025.313 where: short stacking energy: -472.355 Base-Backbone interact. energy: -2.548 local terms energy: -486.815605 where: bonds (distance) C4'-P energy: -96.886 bonds (distance) P-C4' energy: -89.938 flat angles C4'-P-C4' energy: -100.333 flat angles P-C4'-P energy: -66.264 tors. eta vs tors. theta energy: -133.394 Dist. restrs. and SS energy: 2.265 (S_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: 15 Temperature: 0.950000 Total energy: -1471.284072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.284072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.971216 (E_RNA) where: Base-Base interactions energy: -1006.972 where: short stacking energy: -440.220 Base-Backbone interact. energy: -0.025 local terms energy: -465.974121 where: bonds (distance) C4'-P energy: -86.369 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -96.262 flat angles P-C4'-P energy: -69.562 tors. eta vs tors. theta energy: -126.157 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1366.280531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.280531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.964725 (E_RNA) where: Base-Base interactions energy: -957.999 where: short stacking energy: -426.687 Base-Backbone interact. energy: -4.899 local terms energy: -405.066522 where: bonds (distance) C4'-P energy: -81.173 bonds (distance) P-C4' energy: -85.937 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1396.117797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.117797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.466450 (E_RNA) where: Base-Base interactions energy: -947.246 where: short stacking energy: -434.778 Base-Backbone interact. energy: -0.856 local terms energy: -450.365373 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -87.424 flat angles C4'-P-C4' energy: -87.588 flat angles P-C4'-P energy: -69.505 tors. eta vs tors. theta energy: -124.358 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1289.083179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.083179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.082038 (E_RNA) where: Base-Base interactions energy: -882.210 where: short stacking energy: -370.775 Base-Backbone interact. energy: -2.113 local terms energy: -406.758791 where: bonds (distance) C4'-P energy: -70.552 bonds (distance) P-C4' energy: -91.285 flat angles C4'-P-C4' energy: -92.950 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1268.973588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.973588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.514481 (E_RNA) where: Base-Base interactions energy: -860.766 where: short stacking energy: -376.333 Base-Backbone interact. energy: 0.475 local terms energy: -409.224099 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -100.109 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1151.262296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.262296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.930477 (E_RNA) where: Base-Base interactions energy: -791.670 where: short stacking energy: -335.914 Base-Backbone interact. energy: -1.067 local terms energy: -361.193555 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -92.557 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1132.316080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.316080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.747278 (E_RNA) where: Base-Base interactions energy: -770.989 where: short stacking energy: -317.384 Base-Backbone interact. energy: -0.308 local terms energy: -362.450466 where: bonds (distance) C4'-P energy: -77.181 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1124.552081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.552081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.038607 (E_RNA) where: Base-Base interactions energy: -752.213 where: short stacking energy: -305.425 Base-Backbone interact. energy: -2.480 local terms energy: -371.344836 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -83.680 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1090.312373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.312373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.657437 (E_RNA) where: Base-Base interactions energy: -732.225 where: short stacking energy: -296.579 Base-Backbone interact. energy: -3.068 local terms energy: -358.364790 where: bonds (distance) C4'-P energy: -76.675 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1501.258244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.258244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.451974 (E_RNA) where: Base-Base interactions energy: -1011.810 where: short stacking energy: -453.778 Base-Backbone interact. energy: -1.525 local terms energy: -491.117178 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -103.022 flat angles C4'-P-C4' energy: -104.567 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -128.166 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1496.529963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.529963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.621514 (E_RNA) where: Base-Base interactions energy: -1016.124 where: short stacking energy: -450.643 Base-Backbone interact. energy: -4.072 local terms energy: -478.425287 where: bonds (distance) C4'-P energy: -96.609 bonds (distance) P-C4' energy: -92.648 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -60.324 tors. eta vs tors. theta energy: -134.566 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1427.271934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.271934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.019342 (E_RNA) where: Base-Base interactions energy: -947.988 where: short stacking energy: -446.748 Base-Backbone interact. energy: -0.597 local terms energy: -480.433792 where: bonds (distance) C4'-P energy: -89.445 bonds (distance) P-C4' energy: -90.733 flat angles C4'-P-C4' energy: -103.224 flat angles P-C4'-P energy: -69.049 tors. eta vs tors. theta energy: -127.983 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1337.713062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.713062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.054127 (E_RNA) where: Base-Base interactions energy: -912.235 where: short stacking energy: -391.953 Base-Backbone interact. energy: -0.174 local terms energy: -429.645170 where: bonds (distance) C4'-P energy: -90.908 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -63.126 tors. eta vs tors. theta energy: -108.023 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1286.199521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.199521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.779216 (E_RNA) where: Base-Base interactions energy: -877.680 where: short stacking energy: -382.102 Base-Backbone interact. energy: -1.872 local terms energy: -408.227576 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -70.871 flat angles C4'-P-C4' energy: -88.875 flat angles P-C4'-P energy: -66.820 tors. eta vs tors. theta energy: -97.499 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1242.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.098013 (E_RNA) where: Base-Base interactions energy: -857.496 where: short stacking energy: -378.019 Base-Backbone interact. energy: -1.094 local terms energy: -384.508054 where: bonds (distance) C4'-P energy: -74.758 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -89.581 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1197.730104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.730104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.071498 (E_RNA) where: Base-Base interactions energy: -805.826 where: short stacking energy: -345.344 Base-Backbone interact. energy: 0.350 local terms energy: -393.596065 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -82.057 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1169.156488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.253357 (E_RNA) where: Base-Base interactions energy: -829.759 where: short stacking energy: -362.780 Base-Backbone interact. energy: 1.587 local terms energy: -343.081994 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -91.521 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1133.086463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.086463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.776455 (E_RNA) where: Base-Base interactions energy: -791.212 where: short stacking energy: -323.237 Base-Backbone interact. energy: -2.684 local terms energy: -340.880258 where: bonds (distance) C4'-P energy: -75.317 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1093.003202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.003202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.015802 (E_RNA) where: Base-Base interactions energy: -740.008 where: short stacking energy: -290.795 Base-Backbone interact. energy: -2.047 local terms energy: -351.960269 where: bonds (distance) C4'-P energy: -75.249 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1473.746053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.746053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.556929 (E_RNA) where: Base-Base interactions energy: -1017.814 where: short stacking energy: -459.648 Base-Backbone interact. energy: -0.895 local terms energy: -456.848535 where: bonds (distance) C4'-P energy: -80.600 bonds (distance) P-C4' energy: -92.642 flat angles C4'-P-C4' energy: -102.218 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -115.861 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1477.116204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.116204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.778418 (E_RNA) where: Base-Base interactions energy: -990.647 where: short stacking energy: -451.111 Base-Backbone interact. energy: -3.924 local terms energy: -484.208123 where: bonds (distance) C4'-P energy: -80.063 bonds (distance) P-C4' energy: -99.618 flat angles C4'-P-C4' energy: -106.950 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -135.689 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1434.132326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.132326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.501262 (E_RNA) where: Base-Base interactions energy: -987.558 where: short stacking energy: -419.964 Base-Backbone interact. energy: -0.701 local terms energy: -447.241658 where: bonds (distance) C4'-P energy: -93.265 bonds (distance) P-C4' energy: -77.215 flat angles C4'-P-C4' energy: -98.124 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -123.125 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1316.493333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.493333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.741652 (E_RNA) where: Base-Base interactions energy: -913.482 where: short stacking energy: -413.453 Base-Backbone interact. energy: 5.165 local terms energy: -411.424587 where: bonds (distance) C4'-P energy: -89.770 bonds (distance) P-C4' energy: -72.030 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -121.049 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1298.902694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.902694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.660742 (E_RNA) where: Base-Base interactions energy: -905.342 where: short stacking energy: -384.853 Base-Backbone interact. energy: 2.584 local terms energy: -396.903374 where: bonds (distance) C4'-P energy: -85.348 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1220.151454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.151454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.612484 (E_RNA) where: Base-Base interactions energy: -825.486 where: short stacking energy: -346.703 Base-Backbone interact. energy: -2.731 local terms energy: -395.395427 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -99.095 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -93.606 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1192.083239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.083239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.610536 (E_RNA) where: Base-Base interactions energy: -830.677 where: short stacking energy: -368.570 Base-Backbone interact. energy: -2.595 local terms energy: -363.338170 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1173.554482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.554482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.734687 (E_RNA) where: Base-Base interactions energy: -790.078 where: short stacking energy: -341.716 Base-Backbone interact. energy: 0.231 local terms energy: -384.886804 where: bonds (distance) C4'-P energy: -80.746 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -93.070 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1122.525592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.525592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.612641 (E_RNA) where: Base-Base interactions energy: -779.000 where: short stacking energy: -324.564 Base-Backbone interact. energy: -0.616 local terms energy: -344.996567 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -82.605 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1082.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.185237 (E_RNA) where: Base-Base interactions energy: -754.057 where: short stacking energy: -326.771 Base-Backbone interact. energy: 2.849 local terms energy: -331.977062 where: bonds (distance) C4'-P energy: -71.854 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -75.536 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1528.090715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.090715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.916201 (E_RNA) where: Base-Base interactions energy: -1038.649 where: short stacking energy: -453.206 Base-Backbone interact. energy: -1.049 local terms energy: -490.218288 where: bonds (distance) C4'-P energy: -86.254 bonds (distance) P-C4' energy: -108.870 flat angles C4'-P-C4' energy: -103.027 flat angles P-C4'-P energy: -68.914 tors. eta vs tors. theta energy: -123.154 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1428.284668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.284668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.553295 (E_RNA) where: Base-Base interactions energy: -950.144 where: short stacking energy: -434.516 Base-Backbone interact. energy: -0.894 local terms energy: -481.515930 where: bonds (distance) C4'-P energy: -91.060 bonds (distance) P-C4' energy: -94.517 flat angles C4'-P-C4' energy: -107.578 flat angles P-C4'-P energy: -69.622 tors. eta vs tors. theta energy: -118.738 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1440.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.426820 (E_RNA) where: Base-Base interactions energy: -1006.480 where: short stacking energy: -435.619 Base-Backbone interact. energy: -0.532 local terms energy: -435.414830 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -98.986 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -62.246 tors. eta vs tors. theta energy: -110.657 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1333.908871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.908871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.233030 (E_RNA) where: Base-Base interactions energy: -895.718 where: short stacking energy: -399.855 Base-Backbone interact. energy: 5.000 local terms energy: -445.514933 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -88.168 flat angles C4'-P-C4' energy: -99.049 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -113.472 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1317.508558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.508558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.163057 (E_RNA) where: Base-Base interactions energy: -906.722 where: short stacking energy: -393.721 Base-Backbone interact. energy: 0.609 local terms energy: -413.050038 where: bonds (distance) C4'-P energy: -75.803 bonds (distance) P-C4' energy: -89.521 flat angles C4'-P-C4' energy: -96.252 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1250.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.033099 (E_RNA) where: Base-Base interactions energy: -850.177 where: short stacking energy: -361.340 Base-Backbone interact. energy: 1.025 local terms energy: -401.880838 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -84.460 flat angles C4'-P-C4' energy: -94.398 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1190.672388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.021689 (E_RNA) where: Base-Base interactions energy: -821.814 where: short stacking energy: -359.930 Base-Backbone interact. energy: 1.844 local terms energy: -372.051621 where: bonds (distance) C4'-P energy: -74.813 bonds (distance) P-C4' energy: -83.213 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1192.128649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.128649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.045531 (E_RNA) where: Base-Base interactions energy: -823.494 where: short stacking energy: -343.335 Base-Backbone interact. energy: -2.217 local terms energy: -368.333757 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -85.781 flat angles C4'-P-C4' energy: -87.382 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1122.230603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.230603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.694297 (E_RNA) where: Base-Base interactions energy: -770.946 where: short stacking energy: -315.914 Base-Backbone interact. energy: 0.044 local terms energy: -352.792428 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1089.229897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.229897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.213170 (E_RNA) where: Base-Base interactions energy: -769.191 where: short stacking energy: -308.244 Base-Backbone interact. energy: 2.473 local terms energy: -323.495244 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1520.982582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.982582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.019296 (E_RNA) where: Base-Base interactions energy: -1021.231 where: short stacking energy: -452.220 Base-Backbone interact. energy: -2.497 local terms energy: -498.291520 where: bonds (distance) C4'-P energy: -95.275 bonds (distance) P-C4' energy: -98.935 flat angles C4'-P-C4' energy: -97.891 flat angles P-C4'-P energy: -75.223 tors. eta vs tors. theta energy: -130.968 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1509.946037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.946037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.516830 (E_RNA) where: Base-Base interactions energy: -1040.172 where: short stacking energy: -466.237 Base-Backbone interact. energy: -1.300 local terms energy: -471.045248 where: bonds (distance) C4'-P energy: -87.842 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -101.311 flat angles P-C4'-P energy: -67.603 tors. eta vs tors. theta energy: -135.680 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1402.446703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.446703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.089051 (E_RNA) where: Base-Base interactions energy: -960.982 where: short stacking energy: -423.174 Base-Backbone interact. energy: -4.637 local terms energy: -438.470476 where: bonds (distance) C4'-P energy: -86.977 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -117.980 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1338.499346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.499346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.528373 (E_RNA) where: Base-Base interactions energy: -900.115 where: short stacking energy: -404.126 Base-Backbone interact. energy: -2.803 local terms energy: -436.610464 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -91.826 flat angles C4'-P-C4' energy: -94.024 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -113.948 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1292.974293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.974293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.731799 (E_RNA) where: Base-Base interactions energy: -883.758 where: short stacking energy: -411.473 Base-Backbone interact. energy: 1.090 local terms energy: -414.063331 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -89.812 flat angles C4'-P-C4' energy: -95.243 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1290.311679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.311679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.383171 (E_RNA) where: Base-Base interactions energy: -878.157 where: short stacking energy: -372.963 Base-Backbone interact. energy: -0.507 local terms energy: -412.719194 where: bonds (distance) C4'-P energy: -76.882 bonds (distance) P-C4' energy: -74.564 flat angles C4'-P-C4' energy: -110.824 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1201.525361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.525361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.083071 (E_RNA) where: Base-Base interactions energy: -812.813 where: short stacking energy: -338.819 Base-Backbone interact. energy: 2.361 local terms energy: -392.630701 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -93.255 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -79.881 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1185.560883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.560883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.490816 (E_RNA) where: Base-Base interactions energy: -812.543 where: short stacking energy: -308.363 Base-Backbone interact. energy: -1.584 local terms energy: -373.363959 where: bonds (distance) C4'-P energy: -87.003 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -83.460 Dist. restrs. and SS energy: 1.930 (S_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: 19 Temperature: 1.300000 Total energy: -1129.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.845958 (E_RNA) where: Base-Base interactions energy: -753.108 where: short stacking energy: -322.641 Base-Backbone interact. energy: -1.700 local terms energy: -378.037848 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -81.244 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1089.881716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.881716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.886255 (E_RNA) where: Base-Base interactions energy: -740.242 where: short stacking energy: -303.910 Base-Backbone interact. energy: 5.322 local terms energy: -355.965903 where: bonds (distance) C4'-P energy: -83.621 bonds (distance) P-C4' energy: -74.231 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1512.807145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.807145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.021572 (E_RNA) where: Base-Base interactions energy: -1027.059 where: short stacking energy: -469.226 Base-Backbone interact. energy: -1.040 local terms energy: -485.922076 where: bonds (distance) C4'-P energy: -87.053 bonds (distance) P-C4' energy: -81.445 flat angles C4'-P-C4' energy: -101.740 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -134.611 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1508.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.225573 (E_RNA) where: Base-Base interactions energy: -1033.699 where: short stacking energy: -460.164 Base-Backbone interact. energy: -0.977 local terms energy: -475.549120 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -95.038 flat angles C4'-P-C4' energy: -103.960 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -127.452 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1395.566530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.566530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.425926 (E_RNA) where: Base-Base interactions energy: -956.753 where: short stacking energy: -427.054 Base-Backbone interact. energy: -0.414 local terms energy: -441.258777 where: bonds (distance) C4'-P energy: -84.059 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -101.673 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -118.435 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1342.449571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.449571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.093361 (E_RNA) where: Base-Base interactions energy: -891.209 where: short stacking energy: -387.409 Base-Backbone interact. energy: -0.257 local terms energy: -452.627720 where: bonds (distance) C4'-P energy: -90.535 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -98.649 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -111.559 Dist. restrs. and SS energy: 1.644 (S_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: 20 Temperature: 1.100000 Total energy: -1325.940576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.940576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.063803 (E_RNA) where: Base-Base interactions energy: -913.945 where: short stacking energy: -385.648 Base-Backbone interact. energy: 0.509 local terms energy: -414.628157 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -83.347 flat angles C4'-P-C4' energy: -98.162 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1299.117243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.117243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.872955 (E_RNA) where: Base-Base interactions energy: -871.408 where: short stacking energy: -380.936 Base-Backbone interact. energy: -0.834 local terms energy: -428.631505 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -87.771 flat angles C4'-P-C4' energy: -98.478 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -102.321 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1234.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.149106 (E_RNA) where: Base-Base interactions energy: -863.062 where: short stacking energy: -364.925 Base-Backbone interact. energy: -1.637 local terms energy: -370.450419 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -84.554 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -101.543 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1163.722025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.722025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.839949 (E_RNA) where: Base-Base interactions energy: -791.783 where: short stacking energy: -334.466 Base-Backbone interact. energy: -1.029 local terms energy: -373.028348 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -81.338 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1125.303749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.303749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.618284 (E_RNA) where: Base-Base interactions energy: -766.776 where: short stacking energy: -336.306 Base-Backbone interact. energy: 0.998 local terms energy: -360.841039 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -89.858 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -78.067 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1057.412334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.412334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.250175 (E_RNA) where: Base-Base interactions energy: -738.040 where: short stacking energy: -303.036 Base-Backbone interact. energy: 1.862 local terms energy: -323.071968 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1525.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.617533 (E_RNA) where: Base-Base interactions energy: -1033.304 where: short stacking energy: -449.672 Base-Backbone interact. energy: -0.574 local terms energy: -492.739323 where: bonds (distance) C4'-P energy: -88.428 bonds (distance) P-C4' energy: -97.899 flat angles C4'-P-C4' energy: -105.633 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -131.412 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1528.335690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.335690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.718307 (E_RNA) where: Base-Base interactions energy: -1057.378 where: short stacking energy: -441.584 Base-Backbone interact. energy: 1.114 local terms energy: -473.454083 where: bonds (distance) C4'-P energy: -90.115 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -68.213 tors. eta vs tors. theta energy: -124.076 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1444.967807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.967807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.929243 (E_RNA) where: Base-Base interactions energy: -981.269 where: short stacking energy: -421.869 Base-Backbone interact. energy: -2.811 local terms energy: -462.848972 where: bonds (distance) C4'-P energy: -97.281 bonds (distance) P-C4' energy: -91.876 flat angles C4'-P-C4' energy: -97.815 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -115.930 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1387.279513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.279513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.724170 (E_RNA) where: Base-Base interactions energy: -938.313 where: short stacking energy: -412.304 Base-Backbone interact. energy: -2.615 local terms energy: -448.796332 where: bonds (distance) C4'-P energy: -86.366 bonds (distance) P-C4' energy: -91.182 flat angles C4'-P-C4' energy: -94.452 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -116.133 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1316.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.892098 (E_RNA) where: Base-Base interactions energy: -895.621 where: short stacking energy: -395.341 Base-Backbone interact. energy: -1.675 local terms energy: -420.595901 where: bonds (distance) C4'-P energy: -76.888 bonds (distance) P-C4' energy: -82.309 flat angles C4'-P-C4' energy: -100.804 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -108.963 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1274.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.803752 (E_RNA) where: Base-Base interactions energy: -902.648 where: short stacking energy: -376.752 Base-Backbone interact. energy: -1.432 local terms energy: -372.723586 where: bonds (distance) C4'-P energy: -77.853 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1195.172339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.172339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.057322 (E_RNA) where: Base-Base interactions energy: -813.383 where: short stacking energy: -334.324 Base-Backbone interact. energy: 0.477 local terms energy: -385.151806 where: bonds (distance) C4'-P energy: -87.758 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -94.208 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1151.662595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.662595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.838641 (E_RNA) where: Base-Base interactions energy: -780.245 where: short stacking energy: -337.451 Base-Backbone interact. energy: -1.161 local terms energy: -371.432529 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -74.164 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -81.346 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1119.273519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.273519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.562273 (E_RNA) where: Base-Base interactions energy: -766.024 where: short stacking energy: -318.446 Base-Backbone interact. energy: -1.590 local terms energy: -354.947565 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -73.482 flat angles C4'-P-C4' energy: -88.147 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -81.341 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1086.750695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.061678 (E_RNA) where: Base-Base interactions energy: -757.840 where: short stacking energy: -340.549 Base-Backbone interact. energy: -1.741 local terms energy: -329.480264 where: bonds (distance) C4'-P energy: -69.250 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1513.577490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.577490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.685308 (E_RNA) where: Base-Base interactions energy: -1008.318 where: short stacking energy: -451.979 Base-Backbone interact. energy: -2.272 local terms energy: -504.095178 where: bonds (distance) C4'-P energy: -87.671 bonds (distance) P-C4' energy: -100.468 flat angles C4'-P-C4' energy: -111.515 flat angles P-C4'-P energy: -71.923 tors. eta vs tors. theta energy: -132.518 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1524.427303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.427303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.824468 (E_RNA) where: Base-Base interactions energy: -1049.332 where: short stacking energy: -450.638 Base-Backbone interact. energy: -1.552 local terms energy: -474.941031 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -82.228 flat angles C4'-P-C4' energy: -102.364 flat angles P-C4'-P energy: -68.918 tors. eta vs tors. theta energy: -129.878 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1398.162974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.162974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.184096 (E_RNA) where: Base-Base interactions energy: -928.916 where: short stacking energy: -394.548 Base-Backbone interact. energy: -2.149 local terms energy: -469.118661 where: bonds (distance) C4'-P energy: -92.917 bonds (distance) P-C4' energy: -95.627 flat angles C4'-P-C4' energy: -100.416 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -119.907 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1393.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.050678 (E_RNA) where: Base-Base interactions energy: -962.517 where: short stacking energy: -409.691 Base-Backbone interact. energy: -1.408 local terms energy: -431.124931 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -86.375 flat angles C4'-P-C4' energy: -92.808 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1307.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.188226 (E_RNA) where: Base-Base interactions energy: -911.004 where: short stacking energy: -386.865 Base-Backbone interact. energy: -1.534 local terms energy: -397.650197 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -98.492 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -93.226 Dist. restrs. and SS energy: 2.702 (S_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: 22 Temperature: 1.150000 Total energy: -1286.896483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.896483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.606559 (E_RNA) where: Base-Base interactions energy: -869.677 where: short stacking energy: -354.250 Base-Backbone interact. energy: 2.044 local terms energy: -420.973858 where: bonds (distance) C4'-P energy: -85.460 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -91.395 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -106.560 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1212.006101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.006101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.935283 (E_RNA) where: Base-Base interactions energy: -807.804 where: short stacking energy: -353.875 Base-Backbone interact. energy: 0.089 local terms energy: -407.219754 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -88.581 flat angles C4'-P-C4' energy: -91.631 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -97.165 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1162.412975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.412975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.531021 (E_RNA) where: Base-Base interactions energy: -810.131 where: short stacking energy: -341.161 Base-Backbone interact. energy: 0.952 local terms energy: -355.351955 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -57.568 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1126.965414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.965414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.943378 (E_RNA) where: Base-Base interactions energy: -783.046 where: short stacking energy: -329.352 Base-Backbone interact. energy: 0.567 local terms energy: -346.463616 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -73.369 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1077.016374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.016374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.374802 (E_RNA) where: Base-Base interactions energy: -749.634 where: short stacking energy: -305.506 Base-Backbone interact. energy: -3.185 local terms energy: -325.555118 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -75.344 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1495.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.088270 (E_RNA) where: Base-Base interactions energy: -1009.298 where: short stacking energy: -457.490 Base-Backbone interact. energy: -1.847 local terms energy: -485.944129 where: bonds (distance) C4'-P energy: -89.771 bonds (distance) P-C4' energy: -94.017 flat angles C4'-P-C4' energy: -103.481 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -136.952 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1494.880522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.880522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.654867 (E_RNA) where: Base-Base interactions energy: -1033.866 where: short stacking energy: -436.610 Base-Backbone interact. energy: -0.055 local terms energy: -462.733766 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -92.533 flat angles C4'-P-C4' energy: -102.245 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -116.964 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1429.613861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.613861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.536889 (E_RNA) where: Base-Base interactions energy: -972.426 where: short stacking energy: -427.188 Base-Backbone interact. energy: -0.764 local terms energy: -457.346007 where: bonds (distance) C4'-P energy: -76.169 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -77.402 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1323.132760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.132760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.721789 (E_RNA) where: Base-Base interactions energy: -899.103 where: short stacking energy: -398.170 Base-Backbone interact. energy: 0.538 local terms energy: -427.156226 where: bonds (distance) C4'-P energy: -87.698 bonds (distance) P-C4' energy: -91.137 flat angles C4'-P-C4' energy: -95.669 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1328.829806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.829806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.834668 (E_RNA) where: Base-Base interactions energy: -899.634 where: short stacking energy: -395.096 Base-Backbone interact. energy: -1.943 local terms energy: -428.257988 where: bonds (distance) C4'-P energy: -78.496 bonds (distance) P-C4' energy: -94.321 flat angles C4'-P-C4' energy: -97.802 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1264.638231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.638231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.082948 (E_RNA) where: Base-Base interactions energy: -877.442 where: short stacking energy: -388.163 Base-Backbone interact. energy: -0.244 local terms energy: -388.396523 where: bonds (distance) C4'-P energy: -79.251 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -83.476 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -99.381 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1235.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.437057 (E_RNA) where: Base-Base interactions energy: -857.479 where: short stacking energy: -359.892 Base-Backbone interact. energy: 4.668 local terms energy: -385.625234 where: bonds (distance) C4'-P energy: -80.718 bonds (distance) P-C4' energy: -79.674 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -93.489 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1222.439654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.439654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.338594 (E_RNA) where: Base-Base interactions energy: -821.423 where: short stacking energy: -341.186 Base-Backbone interact. energy: -0.972 local terms energy: -400.943870 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -87.416 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -89.484 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1159.900256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.900256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.002521 (E_RNA) where: Base-Base interactions energy: -787.262 where: short stacking energy: -349.559 Base-Backbone interact. energy: -0.672 local terms energy: -377.068678 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -88.378 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1046.969171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.969171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.969058 (E_RNA) where: Base-Base interactions energy: -717.988 where: short stacking energy: -309.813 Base-Backbone interact. energy: -3.337 local terms energy: -329.644667 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1549.627699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.627699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.680452 (E_RNA) where: Base-Base interactions energy: -1073.599 where: short stacking energy: -458.399 Base-Backbone interact. energy: -1.769 local terms energy: -478.312826 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -98.157 flat angles C4'-P-C4' energy: -97.361 flat angles P-C4'-P energy: -72.051 tors. eta vs tors. theta energy: -128.323 Dist. restrs. and SS energy: 4.053 (S_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: 24 Temperature: 0.950000 Total energy: -1461.244357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.244357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.503610 (E_RNA) where: Base-Base interactions energy: -994.379 where: short stacking energy: -452.022 Base-Backbone interact. energy: 0.296 local terms energy: -468.420734 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -97.452 flat angles C4'-P-C4' energy: -95.289 flat angles P-C4'-P energy: -67.747 tors. eta vs tors. theta energy: -122.884 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1426.910459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.910459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.184163 (E_RNA) where: Base-Base interactions energy: -970.870 where: short stacking energy: -428.922 Base-Backbone interact. energy: -1.431 local terms energy: -455.883047 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -99.641 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -117.957 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1329.381046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.381046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.927629 (E_RNA) where: Base-Base interactions energy: -910.444 where: short stacking energy: -390.759 Base-Backbone interact. energy: -0.659 local terms energy: -419.825016 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -89.972 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -109.772 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1344.242727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.242727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.468842 (E_RNA) where: Base-Base interactions energy: -914.449 where: short stacking energy: -394.886 Base-Backbone interact. energy: -0.776 local terms energy: -431.243967 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -87.266 flat angles C4'-P-C4' energy: -93.644 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -110.857 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1313.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.359771 (E_RNA) where: Base-Base interactions energy: -884.092 where: short stacking energy: -401.701 Base-Backbone interact. energy: -0.105 local terms energy: -431.162275 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -97.612 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -121.130 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1253.576909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.576909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.443197 (E_RNA) where: Base-Base interactions energy: -867.277 where: short stacking energy: -390.497 Base-Backbone interact. energy: -0.638 local terms energy: -387.528177 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -89.211 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1208.584376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.584376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.307554 (E_RNA) where: Base-Base interactions energy: -832.230 where: short stacking energy: -367.842 Base-Backbone interact. energy: -2.239 local terms energy: -375.837620 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -92.606 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1086.675687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.675687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.604741 (E_RNA) where: Base-Base interactions energy: -750.596 where: short stacking energy: -318.035 Base-Backbone interact. energy: 1.126 local terms energy: -339.135564 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -75.974 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1067.216890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.216890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.009626 (E_RNA) where: Base-Base interactions energy: -735.882 where: short stacking energy: -292.067 Base-Backbone interact. energy: 1.750 local terms energy: -335.878313 where: bonds (distance) C4'-P energy: -77.550 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1574.006472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.006472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.016156 (E_RNA) where: Base-Base interactions energy: -1084.101 where: short stacking energy: -477.391 Base-Backbone interact. energy: -2.213 local terms energy: -489.701393 where: bonds (distance) C4'-P energy: -97.802 bonds (distance) P-C4' energy: -88.159 flat angles C4'-P-C4' energy: -93.713 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -140.073 Dist. restrs. and SS energy: 2.010 (S_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: 25 Temperature: 0.950000 Total energy: -1467.349567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.349567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.501642 (E_RNA) where: Base-Base interactions energy: -1007.119 where: short stacking energy: -452.057 Base-Backbone interact. energy: -0.670 local terms energy: -460.712428 where: bonds (distance) C4'-P energy: -91.355 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -102.993 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -125.310 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1427.109888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.109888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.440793 (E_RNA) where: Base-Base interactions energy: -964.599 where: short stacking energy: -422.986 Base-Backbone interact. energy: -0.135 local terms energy: -462.706345 where: bonds (distance) C4'-P energy: -91.937 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -101.613 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -114.835 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1349.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.044350 (E_RNA) where: Base-Base interactions energy: -909.496 where: short stacking energy: -402.163 Base-Backbone interact. energy: -1.159 local terms energy: -439.389528 where: bonds (distance) C4'-P energy: -82.682 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -106.498 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -107.212 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1355.267140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.267140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.037953 (E_RNA) where: Base-Base interactions energy: -927.307 where: short stacking energy: -409.999 Base-Backbone interact. energy: 0.832 local terms energy: -429.563865 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -88.743 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -62.614 tors. eta vs tors. theta energy: -114.193 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1314.845881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.845881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.860616 (E_RNA) where: Base-Base interactions energy: -916.337 where: short stacking energy: -404.077 Base-Backbone interact. energy: -1.963 local terms energy: -399.560767 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1207.953401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.953401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.394634 (E_RNA) where: Base-Base interactions energy: -829.950 where: short stacking energy: -352.015 Base-Backbone interact. energy: 6.025 local terms energy: -385.469122 where: bonds (distance) C4'-P energy: -73.005 bonds (distance) P-C4' energy: -82.893 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -87.562 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1203.960700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.960700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.521207 (E_RNA) where: Base-Base interactions energy: -823.884 where: short stacking energy: -344.416 Base-Backbone interact. energy: -0.759 local terms energy: -381.878023 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -81.854 flat angles C4'-P-C4' energy: -89.411 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -84.860 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1106.183242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.608064 (E_RNA) where: Base-Base interactions energy: -766.183 where: short stacking energy: -334.293 Base-Backbone interact. energy: -1.599 local terms energy: -339.826043 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1084.707398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.248490 (E_RNA) where: Base-Base interactions energy: -751.697 where: short stacking energy: -323.928 Base-Backbone interact. energy: 1.523 local terms energy: -336.073996 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1572.171649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.171649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.721418 (E_RNA) where: Base-Base interactions energy: -1103.013 where: short stacking energy: -489.020 Base-Backbone interact. energy: -3.680 local terms energy: -466.028319 where: bonds (distance) C4'-P energy: -85.834 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -68.673 tors. eta vs tors. theta energy: -129.958 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1452.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.396425 (E_RNA) where: Base-Base interactions energy: -981.052 where: short stacking energy: -427.312 Base-Backbone interact. energy: -1.144 local terms energy: -471.200658 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -86.679 flat angles C4'-P-C4' energy: -99.897 flat angles P-C4'-P energy: -64.576 tors. eta vs tors. theta energy: -122.320 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1435.260209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.260209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.277774 (E_RNA) where: Base-Base interactions energy: -993.505 where: short stacking energy: -439.005 Base-Backbone interact. energy: -3.108 local terms energy: -439.664925 where: bonds (distance) C4'-P energy: -93.306 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -98.099 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -121.024 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1366.881177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.881177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.847829 (E_RNA) where: Base-Base interactions energy: -931.897 where: short stacking energy: -404.579 Base-Backbone interact. energy: -3.195 local terms energy: -433.755741 where: bonds (distance) C4'-P energy: -75.195 bonds (distance) P-C4' energy: -79.532 flat angles C4'-P-C4' energy: -97.439 flat angles P-C4'-P energy: -70.891 tors. eta vs tors. theta energy: -110.699 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1383.384067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.384067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.992455 (E_RNA) where: Base-Base interactions energy: -944.979 where: short stacking energy: -418.125 Base-Backbone interact. energy: -0.529 local terms energy: -440.484670 where: bonds (distance) C4'-P energy: -87.760 bonds (distance) P-C4' energy: -89.041 flat angles C4'-P-C4' energy: -90.759 flat angles P-C4'-P energy: -59.184 tors. eta vs tors. theta energy: -113.740 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1283.516444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.516444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.393619 (E_RNA) where: Base-Base interactions energy: -864.422 where: short stacking energy: -363.092 Base-Backbone interact. energy: 0.789 local terms energy: -421.761405 where: bonds (distance) C4'-P energy: -81.676 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -91.082 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -109.611 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1217.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.156030 (E_RNA) where: Base-Base interactions energy: -845.206 where: short stacking energy: -346.964 Base-Backbone interact. energy: -0.581 local terms energy: -373.368890 where: bonds (distance) C4'-P energy: -80.060 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -91.436 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1133.854658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.854658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.653420 (E_RNA) where: Base-Base interactions energy: -771.191 where: short stacking energy: -315.424 Base-Backbone interact. energy: 1.665 local terms energy: -366.127182 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -89.015 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1067.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.263406 (E_RNA) where: Base-Base interactions energy: -769.918 where: short stacking energy: -311.818 Base-Backbone interact. energy: 4.513 local terms energy: -303.858278 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1072.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.185041 (E_RNA) where: Base-Base interactions energy: -728.581 where: short stacking energy: -299.353 Base-Backbone interact. energy: -0.912 local terms energy: -346.691219 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1561.894560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.894560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.787839 (E_RNA) where: Base-Base interactions energy: -1100.555 where: short stacking energy: -468.397 Base-Backbone interact. energy: -2.710 local terms energy: -460.522979 where: bonds (distance) C4'-P energy: -84.477 bonds (distance) P-C4' energy: -81.625 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -66.782 tors. eta vs tors. theta energy: -137.072 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1490.976256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.976256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.948951 (E_RNA) where: Base-Base interactions energy: -996.390 where: short stacking energy: -450.472 Base-Backbone interact. energy: -1.205 local terms energy: -494.354258 where: bonds (distance) C4'-P energy: -93.694 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -103.700 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -129.958 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1418.810741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.810741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.913439 (E_RNA) where: Base-Base interactions energy: -967.262 where: short stacking energy: -416.221 Base-Backbone interact. energy: 1.642 local terms energy: -454.292814 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -100.761 flat angles C4'-P-C4' energy: -91.742 flat angles P-C4'-P energy: -72.594 tors. eta vs tors. theta energy: -115.685 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1382.846337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.846337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.078666 (E_RNA) where: Base-Base interactions energy: -950.178 where: short stacking energy: -416.478 Base-Backbone interact. energy: 1.321 local terms energy: -436.221399 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -96.113 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -120.169 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1338.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.068567 (E_RNA) where: Base-Base interactions energy: -929.196 where: short stacking energy: -415.106 Base-Backbone interact. energy: -0.461 local terms energy: -409.411673 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -89.812 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -116.261 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1296.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.459896 (E_RNA) where: Base-Base interactions energy: -892.803 where: short stacking energy: -407.082 Base-Backbone interact. energy: -2.650 local terms energy: -403.007586 where: bonds (distance) C4'-P energy: -82.489 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -84.201 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -107.835 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1225.443195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.443195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.818923 (E_RNA) where: Base-Base interactions energy: -834.684 where: short stacking energy: -356.233 Base-Backbone interact. energy: -0.558 local terms energy: -391.576803 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1172.190155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.190155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.118988 (E_RNA) where: Base-Base interactions energy: -785.380 where: short stacking energy: -341.832 Base-Backbone interact. energy: -1.936 local terms energy: -386.802971 where: bonds (distance) C4'-P energy: -80.724 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -89.728 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1106.936603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.936603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.554092 (E_RNA) where: Base-Base interactions energy: -751.774 where: short stacking energy: -314.695 Base-Backbone interact. energy: -1.807 local terms energy: -357.972456 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -92.154 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1085.188051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.639391 (E_RNA) where: Base-Base interactions energy: -743.999 where: short stacking energy: -324.927 Base-Backbone interact. energy: -1.592 local terms energy: -344.047728 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -73.670 flat angles C4'-P-C4' energy: -89.598 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1558.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.813426 (E_RNA) where: Base-Base interactions energy: -1089.707 where: short stacking energy: -455.587 Base-Backbone interact. energy: -2.607 local terms energy: -467.499893 where: bonds (distance) C4'-P energy: -75.752 bonds (distance) P-C4' energy: -95.929 flat angles C4'-P-C4' energy: -100.403 flat angles P-C4'-P energy: -70.050 tors. eta vs tors. theta energy: -125.367 Dist. restrs. and SS energy: 1.697 (S_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: 28 Temperature: 0.950000 Total energy: -1489.607346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.607346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.714111 (E_RNA) where: Base-Base interactions energy: -1011.935 where: short stacking energy: -459.945 Base-Backbone interact. energy: -1.410 local terms energy: -478.368700 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -85.730 flat angles C4'-P-C4' energy: -94.178 flat angles P-C4'-P energy: -79.636 tors. eta vs tors. theta energy: -134.815 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1424.727656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.727656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.058327 (E_RNA) where: Base-Base interactions energy: -973.875 where: short stacking energy: -436.542 Base-Backbone interact. energy: -0.517 local terms energy: -451.666168 where: bonds (distance) C4'-P energy: -86.167 bonds (distance) P-C4' energy: -90.101 flat angles C4'-P-C4' energy: -94.104 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -119.829 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1354.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.716756 (E_RNA) where: Base-Base interactions energy: -892.550 where: short stacking energy: -393.213 Base-Backbone interact. energy: -2.931 local terms energy: -460.235290 where: bonds (distance) C4'-P energy: -86.765 bonds (distance) P-C4' energy: -89.601 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -66.157 tors. eta vs tors. theta energy: -118.127 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1347.819980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.819980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.928536 (E_RNA) where: Base-Base interactions energy: -897.998 where: short stacking energy: -387.221 Base-Backbone interact. energy: -2.567 local terms energy: -448.363443 where: bonds (distance) C4'-P energy: -87.443 bonds (distance) P-C4' energy: -96.340 flat angles C4'-P-C4' energy: -98.375 flat angles P-C4'-P energy: -64.073 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1318.199756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.199756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.276376 (E_RNA) where: Base-Base interactions energy: -914.912 where: short stacking energy: -393.704 Base-Backbone interact. energy: -1.097 local terms energy: -403.267432 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -119.272 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1189.725138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.725138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.871106 (E_RNA) where: Base-Base interactions energy: -827.937 where: short stacking energy: -343.548 Base-Backbone interact. energy: -0.199 local terms energy: -362.734680 where: bonds (distance) C4'-P energy: -71.024 bonds (distance) P-C4' energy: -81.217 flat angles C4'-P-C4' energy: -82.340 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1196.754456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.754456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.333602 (E_RNA) where: Base-Base interactions energy: -819.497 where: short stacking energy: -338.132 Base-Backbone interact. energy: 2.697 local terms energy: -381.533342 where: bonds (distance) C4'-P energy: -79.194 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -89.015 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1115.596507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.596507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.056707 (E_RNA) where: Base-Base interactions energy: -777.253 where: short stacking energy: -324.784 Base-Backbone interact. energy: 4.817 local terms energy: -345.621117 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1054.665159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.665159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.966347 (E_RNA) where: Base-Base interactions energy: -725.141 where: short stacking energy: -291.975 Base-Backbone interact. energy: -2.282 local terms energy: -328.543068 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -79.579 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1545.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.610945 (E_RNA) where: Base-Base interactions energy: -1072.538 where: short stacking energy: -465.106 Base-Backbone interact. energy: -1.680 local terms energy: -472.393181 where: bonds (distance) C4'-P energy: -95.813 bonds (distance) P-C4' energy: -86.502 flat angles C4'-P-C4' energy: -94.789 flat angles P-C4'-P energy: -65.303 tors. eta vs tors. theta energy: -129.985 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1491.651610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.651610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.443689 (E_RNA) where: Base-Base interactions energy: -1010.869 where: short stacking energy: -442.847 Base-Backbone interact. energy: -1.441 local terms energy: -483.134009 where: bonds (distance) C4'-P energy: -91.297 bonds (distance) P-C4' energy: -97.964 flat angles C4'-P-C4' energy: -100.913 flat angles P-C4'-P energy: -65.366 tors. eta vs tors. theta energy: -127.594 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1425.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.292947 (E_RNA) where: Base-Base interactions energy: -970.734 where: short stacking energy: -433.201 Base-Backbone interact. energy: -0.504 local terms energy: -457.055219 where: bonds (distance) C4'-P energy: -89.405 bonds (distance) P-C4' energy: -80.618 flat angles C4'-P-C4' energy: -98.794 flat angles P-C4'-P energy: -63.702 tors. eta vs tors. theta energy: -124.536 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1369.918991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.918991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.857637 (E_RNA) where: Base-Base interactions energy: -937.061 where: short stacking energy: -418.744 Base-Backbone interact. energy: -0.878 local terms energy: -432.918590 where: bonds (distance) C4'-P energy: -90.050 bonds (distance) P-C4' energy: -83.676 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -115.585 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1329.459660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.459660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.916871 (E_RNA) where: Base-Base interactions energy: -922.945 where: short stacking energy: -381.626 Base-Backbone interact. energy: -0.350 local terms energy: -407.622056 where: bonds (distance) C4'-P energy: -83.346 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -78.454 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -107.342 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1287.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.858523 (E_RNA) where: Base-Base interactions energy: -900.780 where: short stacking energy: -380.317 Base-Backbone interact. energy: -2.321 local terms energy: -385.757149 where: bonds (distance) C4'-P energy: -78.047 bonds (distance) P-C4' energy: -83.459 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -98.741 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1192.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.555458 (E_RNA) where: Base-Base interactions energy: -806.682 where: short stacking energy: -347.413 Base-Backbone interact. energy: -0.710 local terms energy: -386.163345 where: bonds (distance) C4'-P energy: -86.872 bonds (distance) P-C4' energy: -80.723 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1195.982081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.982081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.567242 (E_RNA) where: Base-Base interactions energy: -833.623 where: short stacking energy: -362.741 Base-Backbone interact. energy: 3.204 local terms energy: -368.147898 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1126.360995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.360995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.347904 (E_RNA) where: Base-Base interactions energy: -769.038 where: short stacking energy: -310.705 Base-Backbone interact. energy: -1.689 local terms energy: -356.621627 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1058.747282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.747282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.988875 (E_RNA) where: Base-Base interactions energy: -706.537 where: short stacking energy: -281.194 Base-Backbone interact. energy: -1.529 local terms energy: -351.922767 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1552.498887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.498887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.984102 (E_RNA) where: Base-Base interactions energy: -1080.530 where: short stacking energy: -478.817 Base-Backbone interact. energy: -0.435 local terms energy: -474.019478 where: bonds (distance) C4'-P energy: -84.784 bonds (distance) P-C4' energy: -88.290 flat angles C4'-P-C4' energy: -100.457 flat angles P-C4'-P energy: -70.434 tors. eta vs tors. theta energy: -130.055 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1497.906819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.906819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.802086 (E_RNA) where: Base-Base interactions energy: -1013.670 where: short stacking energy: -448.130 Base-Backbone interact. energy: -1.999 local terms energy: -483.132992 where: bonds (distance) C4'-P energy: -89.395 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -98.765 flat angles P-C4'-P energy: -70.591 tors. eta vs tors. theta energy: -137.063 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1442.339581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.339581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.789805 (E_RNA) where: Base-Base interactions energy: -968.163 where: short stacking energy: -424.178 Base-Backbone interact. energy: -0.979 local terms energy: -475.647328 where: bonds (distance) C4'-P energy: -89.456 bonds (distance) P-C4' energy: -90.762 flat angles C4'-P-C4' energy: -101.117 flat angles P-C4'-P energy: -74.769 tors. eta vs tors. theta energy: -119.544 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1396.737409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.737409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.661643 (E_RNA) where: Base-Base interactions energy: -968.317 where: short stacking energy: -419.287 Base-Backbone interact. energy: -1.216 local terms energy: -428.127801 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -86.193 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1377.075849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.075849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.143940 (E_RNA) where: Base-Base interactions energy: -958.080 where: short stacking energy: -412.435 Base-Backbone interact. energy: -0.461 local terms energy: -420.602850 where: bonds (distance) C4'-P energy: -75.181 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -80.611 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -118.379 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1232.185798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.185798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.099960 (E_RNA) where: Base-Base interactions energy: -833.691 where: short stacking energy: -364.676 Base-Backbone interact. energy: -2.183 local terms energy: -397.225746 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -104.519 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1276.318737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.318737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.765855 (E_RNA) where: Base-Base interactions energy: -864.721 where: short stacking energy: -388.638 Base-Backbone interact. energy: -0.345 local terms energy: -415.700319 where: bonds (distance) C4'-P energy: -89.358 bonds (distance) P-C4' energy: -76.383 flat angles C4'-P-C4' energy: -92.223 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -104.608 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1150.778569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.778569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.531716 (E_RNA) where: Base-Base interactions energy: -812.213 where: short stacking energy: -336.738 Base-Backbone interact. energy: 2.572 local terms energy: -341.891506 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1123.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.327743 (E_RNA) where: Base-Base interactions energy: -757.942 where: short stacking energy: -323.859 Base-Backbone interact. energy: -0.686 local terms energy: -366.698813 where: bonds (distance) C4'-P energy: -82.108 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -76.823 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1097.709888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.709888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.211674 (E_RNA) where: Base-Base interactions energy: -745.069 where: short stacking energy: -313.672 Base-Backbone interact. energy: 4.176 local terms energy: -359.318604 where: bonds (distance) C4'-P energy: -73.579 bonds (distance) P-C4' energy: -86.044 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1525.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.849390 (E_RNA) where: Base-Base interactions energy: -1061.765 where: short stacking energy: -432.240 Base-Backbone interact. energy: -1.008 local terms energy: -466.075828 where: bonds (distance) C4'-P energy: -91.603 bonds (distance) P-C4' energy: -89.912 flat angles C4'-P-C4' energy: -94.513 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -117.670 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1491.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.509694 (E_RNA) where: Base-Base interactions energy: -1017.689 where: short stacking energy: -457.818 Base-Backbone interact. energy: 2.801 local terms energy: -477.621231 where: bonds (distance) C4'-P energy: -82.895 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -96.897 flat angles P-C4'-P energy: -72.509 tors. eta vs tors. theta energy: -132.882 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1453.858000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.858000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.770130 (E_RNA) where: Base-Base interactions energy: -1005.071 where: short stacking energy: -451.780 Base-Backbone interact. energy: -1.463 local terms energy: -449.235911 where: bonds (distance) C4'-P energy: -81.689 bonds (distance) P-C4' energy: -88.421 flat angles C4'-P-C4' energy: -87.787 flat angles P-C4'-P energy: -66.452 tors. eta vs tors. theta energy: -124.887 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1423.979149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.979149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.095213 (E_RNA) where: Base-Base interactions energy: -1003.422 where: short stacking energy: -444.724 Base-Backbone interact. energy: -0.415 local terms energy: -422.258289 where: bonds (distance) C4'-P energy: -69.845 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -126.020 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1351.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.419574 (E_RNA) where: Base-Base interactions energy: -913.083 where: short stacking energy: -390.889 Base-Backbone interact. energy: -1.432 local terms energy: -439.904596 where: bonds (distance) C4'-P energy: -86.948 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -92.265 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -117.603 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1315.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.783592 (E_RNA) where: Base-Base interactions energy: -898.517 where: short stacking energy: -387.507 Base-Backbone interact. energy: -0.613 local terms energy: -418.653353 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -88.044 flat angles C4'-P-C4' energy: -86.662 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -109.079 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1201.423320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.423320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.573165 (E_RNA) where: Base-Base interactions energy: -794.827 where: short stacking energy: -339.658 Base-Backbone interact. energy: -1.094 local terms energy: -406.652313 where: bonds (distance) C4'-P energy: -86.135 bonds (distance) P-C4' energy: -80.260 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -64.797 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1140.950000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.950000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.257894 (E_RNA) where: Base-Base interactions energy: -761.793 where: short stacking energy: -314.500 Base-Backbone interact. energy: 4.037 local terms energy: -388.501766 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -93.715 flat angles C4'-P-C4' energy: -91.842 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1141.897334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.897334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.416198 (E_RNA) where: Base-Base interactions energy: -786.917 where: short stacking energy: -325.590 Base-Backbone interact. energy: -2.441 local terms energy: -354.058205 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -71.173 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1051.113547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.113547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.389611 (E_RNA) where: Base-Base interactions energy: -728.951 where: short stacking energy: -314.508 Base-Backbone interact. energy: -2.744 local terms energy: -320.694785 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1547.710199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.710199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.305000 (E_RNA) where: Base-Base interactions energy: -1063.278 where: short stacking energy: -458.936 Base-Backbone interact. energy: -1.793 local terms energy: -484.234428 where: bonds (distance) C4'-P energy: -83.775 bonds (distance) P-C4' energy: -95.429 flat angles C4'-P-C4' energy: -97.269 flat angles P-C4'-P energy: -73.130 tors. eta vs tors. theta energy: -134.632 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1515.571646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.571646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.478777 (E_RNA) where: Base-Base interactions energy: -1041.239 where: short stacking energy: -469.452 Base-Backbone interact. energy: -1.372 local terms energy: -473.868446 where: bonds (distance) C4'-P energy: -91.373 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -100.562 flat angles P-C4'-P energy: -72.882 tors. eta vs tors. theta energy: -134.310 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1471.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.613980 (E_RNA) where: Base-Base interactions energy: -1000.986 where: short stacking energy: -445.699 Base-Backbone interact. energy: -1.239 local terms energy: -469.389164 where: bonds (distance) C4'-P energy: -92.118 bonds (distance) P-C4' energy: -97.282 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -63.450 tors. eta vs tors. theta energy: -117.508 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1410.674533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.674533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.324555 (E_RNA) where: Base-Base interactions energy: -972.008 where: short stacking energy: -403.684 Base-Backbone interact. energy: -0.488 local terms energy: -439.828690 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -98.754 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1360.847289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.847289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.951105 (E_RNA) where: Base-Base interactions energy: -930.984 where: short stacking energy: -424.075 Base-Backbone interact. energy: 2.352 local terms energy: -433.318276 where: bonds (distance) C4'-P energy: -88.094 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -91.047 flat angles P-C4'-P energy: -58.419 tors. eta vs tors. theta energy: -122.156 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1315.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.345066 (E_RNA) where: Base-Base interactions energy: -891.425 where: short stacking energy: -382.015 Base-Backbone interact. energy: -2.263 local terms energy: -422.656458 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -80.055 flat angles C4'-P-C4' energy: -88.910 flat angles P-C4'-P energy: -59.203 tors. eta vs tors. theta energy: -115.803 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1239.707234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.707234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.161644 (E_RNA) where: Base-Base interactions energy: -857.843 where: short stacking energy: -354.703 Base-Backbone interact. energy: -2.879 local terms energy: -381.439180 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -82.311 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1138.954519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.954519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.339069 (E_RNA) where: Base-Base interactions energy: -775.988 where: short stacking energy: -324.725 Base-Backbone interact. energy: -0.711 local terms energy: -363.639783 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -91.742 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1135.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.849013 (E_RNA) where: Base-Base interactions energy: -767.485 where: short stacking energy: -320.899 Base-Backbone interact. energy: -0.256 local terms energy: -371.108296 where: bonds (distance) C4'-P energy: -78.755 bonds (distance) P-C4' energy: -64.781 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -75.230 tors. eta vs tors. theta energy: -83.696 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1074.978761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.978761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.044658 (E_RNA) where: Base-Base interactions energy: -733.511 where: short stacking energy: -299.563 Base-Backbone interact. energy: 1.303 local terms energy: -344.836621 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1541.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.537528 (E_RNA) where: Base-Base interactions energy: -1042.667 where: short stacking energy: -458.380 Base-Backbone interact. energy: -3.278 local terms energy: -496.592419 where: bonds (distance) C4'-P energy: -85.634 bonds (distance) P-C4' energy: -94.956 flat angles C4'-P-C4' energy: -105.780 flat angles P-C4'-P energy: -79.526 tors. eta vs tors. theta energy: -130.696 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1519.178346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.178346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.259366 (E_RNA) where: Base-Base interactions energy: -1059.596 where: short stacking energy: -468.182 Base-Backbone interact. energy: -1.398 local terms energy: -460.265193 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -89.554 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -62.762 tors. eta vs tors. theta energy: -135.330 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1476.297279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.297279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.088431 (E_RNA) where: Base-Base interactions energy: -988.947 where: short stacking energy: -444.234 Base-Backbone interact. energy: -1.787 local terms energy: -486.354158 where: bonds (distance) C4'-P energy: -86.436 bonds (distance) P-C4' energy: -92.713 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -70.813 tors. eta vs tors. theta energy: -136.166 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1426.568889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.568889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.185856 (E_RNA) where: Base-Base interactions energy: -961.792 where: short stacking energy: -413.484 Base-Backbone interact. energy: -0.216 local terms energy: -466.177107 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -97.069 flat angles C4'-P-C4' energy: -104.330 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -120.069 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1334.669537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.669537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.806660 (E_RNA) where: Base-Base interactions energy: -904.481 where: short stacking energy: -370.602 Base-Backbone interact. energy: 3.537 local terms energy: -434.862454 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -103.394 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -109.277 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1301.818496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.818496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.359354 (E_RNA) where: Base-Base interactions energy: -907.825 where: short stacking energy: -407.329 Base-Backbone interact. energy: 0.845 local terms energy: -396.379255 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -82.812 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -109.767 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1265.350361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.350361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.977282 (E_RNA) where: Base-Base interactions energy: -855.051 where: short stacking energy: -381.809 Base-Backbone interact. energy: -1.616 local terms energy: -411.310263 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -90.618 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1167.202909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.202909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.036755 (E_RNA) where: Base-Base interactions energy: -810.295 where: short stacking energy: -331.506 Base-Backbone interact. energy: 0.065 local terms energy: -360.806572 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1097.984257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.984257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.235807 (E_RNA) where: Base-Base interactions energy: -746.632 where: short stacking energy: -301.124 Base-Backbone interact. energy: -0.246 local terms energy: -354.358006 where: bonds (distance) C4'-P energy: -76.859 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1079.718195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.718195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.803880 (E_RNA) where: Base-Base interactions energy: -728.655 where: short stacking energy: -302.181 Base-Backbone interact. energy: -2.187 local terms energy: -350.961841 where: bonds (distance) C4'-P energy: -87.973 bonds (distance) P-C4' energy: -74.864 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1539.914484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.914484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.534378 (E_RNA) where: Base-Base interactions energy: -1044.382 where: short stacking energy: -459.604 Base-Backbone interact. energy: -1.659 local terms energy: -494.493554 where: bonds (distance) C4'-P energy: -92.228 bonds (distance) P-C4' energy: -96.959 flat angles C4'-P-C4' energy: -103.736 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -132.403 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1476.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.177106 (E_RNA) where: Base-Base interactions energy: -1009.392 where: short stacking energy: -417.112 Base-Backbone interact. energy: -2.093 local terms energy: -467.692067 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -92.842 flat angles C4'-P-C4' energy: -102.824 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -124.530 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1476.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.612793 (E_RNA) where: Base-Base interactions energy: -1012.526 where: short stacking energy: -459.912 Base-Backbone interact. energy: 1.762 local terms energy: -467.847978 where: bonds (distance) C4'-P energy: -77.035 bonds (distance) P-C4' energy: -87.354 flat angles C4'-P-C4' energy: -94.471 flat angles P-C4'-P energy: -69.951 tors. eta vs tors. theta energy: -139.037 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1368.885298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.885298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.972952 (E_RNA) where: Base-Base interactions energy: -945.490 where: short stacking energy: -401.396 Base-Backbone interact. energy: 0.258 local terms energy: -426.741339 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -96.374 flat angles C4'-P-C4' energy: -85.233 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -110.340 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1322.915872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.915872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.569753 (E_RNA) where: Base-Base interactions energy: -889.845 where: short stacking energy: -387.900 Base-Backbone interact. energy: 0.804 local terms energy: -435.528322 where: bonds (distance) C4'-P energy: -73.330 bonds (distance) P-C4' energy: -91.469 flat angles C4'-P-C4' energy: -102.783 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -105.281 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1278.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.762280 (E_RNA) where: Base-Base interactions energy: -865.258 where: short stacking energy: -389.186 Base-Backbone interact. energy: 0.059 local terms energy: -416.562709 where: bonds (distance) C4'-P energy: -73.535 bonds (distance) P-C4' energy: -87.976 flat angles C4'-P-C4' energy: -98.122 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -103.397 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1275.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.491452 (E_RNA) where: Base-Base interactions energy: -887.234 where: short stacking energy: -379.173 Base-Backbone interact. energy: -2.976 local terms energy: -386.281777 where: bonds (distance) C4'-P energy: -80.522 bonds (distance) P-C4' energy: -84.548 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -99.387 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1147.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.433258 (E_RNA) where: Base-Base interactions energy: -781.942 where: short stacking energy: -332.205 Base-Backbone interact. energy: -1.135 local terms energy: -366.356841 where: bonds (distance) C4'-P energy: -78.980 bonds (distance) P-C4' energy: -78.172 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1099.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.525715 (E_RNA) where: Base-Base interactions energy: -743.467 where: short stacking energy: -319.480 Base-Backbone interact. energy: 1.104 local terms energy: -359.162727 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1058.213241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.213241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.311862 (E_RNA) where: Base-Base interactions energy: -729.442 where: short stacking energy: -295.604 Base-Backbone interact. energy: 8.670 local terms energy: -339.540210 where: bonds (distance) C4'-P energy: -68.999 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -86.284 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1545.294438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.294438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.933919 (E_RNA) where: Base-Base interactions energy: -1050.544 where: short stacking energy: -461.526 Base-Backbone interact. energy: -1.422 local terms energy: -493.967308 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -90.131 flat angles C4'-P-C4' energy: -109.426 flat angles P-C4'-P energy: -69.498 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1501.463873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.463873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.039661 (E_RNA) where: Base-Base interactions energy: -1043.631 where: short stacking energy: -456.508 Base-Backbone interact. energy: -2.507 local terms energy: -456.902397 where: bonds (distance) C4'-P energy: -95.683 bonds (distance) P-C4' energy: -89.176 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -121.798 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1496.147572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.147572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.335919 (E_RNA) where: Base-Base interactions energy: -1032.794 where: short stacking energy: -444.982 Base-Backbone interact. energy: -1.060 local terms energy: -464.481873 where: bonds (distance) C4'-P energy: -83.100 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -97.356 flat angles P-C4'-P energy: -68.867 tors. eta vs tors. theta energy: -132.334 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1411.135832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.135832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.550285 (E_RNA) where: Base-Base interactions energy: -944.643 where: short stacking energy: -411.483 Base-Backbone interact. energy: -1.634 local terms energy: -465.272903 where: bonds (distance) C4'-P energy: -90.027 bonds (distance) P-C4' energy: -88.299 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -70.078 tors. eta vs tors. theta energy: -124.725 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1323.626683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.626683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.315235 (E_RNA) where: Base-Base interactions energy: -903.657 where: short stacking energy: -393.231 Base-Backbone interact. energy: -0.883 local terms energy: -419.775135 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -83.860 flat angles C4'-P-C4' energy: -86.424 flat angles P-C4'-P energy: -63.153 tors. eta vs tors. theta energy: -108.387 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1273.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.286278 (E_RNA) where: Base-Base interactions energy: -869.960 where: short stacking energy: -386.872 Base-Backbone interact. energy: -2.151 local terms energy: -404.175293 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -108.535 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1229.174700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.174700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.207591 (E_RNA) where: Base-Base interactions energy: -840.293 where: short stacking energy: -363.294 Base-Backbone interact. energy: 0.361 local terms energy: -390.275470 where: bonds (distance) C4'-P energy: -74.775 bonds (distance) P-C4' energy: -77.750 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: 1.033 (S_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: -1153.936868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.936868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.023068 (E_RNA) where: Base-Base interactions energy: -795.043 where: short stacking energy: -339.844 Base-Backbone interact. energy: 1.922 local terms energy: -363.901545 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -77.681 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1104.408095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.408095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.900935 (E_RNA) where: Base-Base interactions energy: -756.294 where: short stacking energy: -319.589 Base-Backbone interact. energy: -2.566 local terms energy: -347.041626 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -77.358 flat angles C4'-P-C4' energy: -81.682 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1061.843702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.843702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.984150 (E_RNA) where: Base-Base interactions energy: -718.054 where: short stacking energy: -286.032 Base-Backbone interact. energy: -0.145 local terms energy: -345.784808 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1574.035310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.035310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.554400 (E_RNA) where: Base-Base interactions energy: -1078.616 where: short stacking energy: -467.687 Base-Backbone interact. energy: -1.137 local terms energy: -496.801412 where: bonds (distance) C4'-P energy: -84.582 bonds (distance) P-C4' energy: -97.140 flat angles C4'-P-C4' energy: -104.816 flat angles P-C4'-P energy: -76.767 tors. eta vs tors. theta energy: -133.497 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1515.058422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.058422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.879507 (E_RNA) where: Base-Base interactions energy: -1052.209 where: short stacking energy: -450.185 Base-Backbone interact. energy: -1.461 local terms energy: -463.209970 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -97.706 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -129.119 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1488.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.821700 (E_RNA) where: Base-Base interactions energy: -1021.634 where: short stacking energy: -468.691 Base-Backbone interact. energy: -1.752 local terms energy: -467.436390 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -114.142 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -135.126 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1417.305928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.305928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.217411 (E_RNA) where: Base-Base interactions energy: -975.613 where: short stacking energy: -418.628 Base-Backbone interact. energy: 2.611 local terms energy: -446.214717 where: bonds (distance) C4'-P energy: -87.236 bonds (distance) P-C4' energy: -77.238 flat angles C4'-P-C4' energy: -99.078 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -124.190 Dist. restrs. and SS energy: 1.911 (S_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: 36 Temperature: 1.100000 Total energy: -1344.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.306392 (E_RNA) where: Base-Base interactions energy: -904.642 where: short stacking energy: -407.519 Base-Backbone interact. energy: -0.306 local terms energy: -441.358506 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -82.951 flat angles C4'-P-C4' energy: -101.198 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -115.628 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1277.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.946744 (E_RNA) where: Base-Base interactions energy: -869.072 where: short stacking energy: -382.496 Base-Backbone interact. energy: -3.478 local terms energy: -406.396220 where: bonds (distance) C4'-P energy: -82.124 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -100.736 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1223.125317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.125317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.291212 (E_RNA) where: Base-Base interactions energy: -837.829 where: short stacking energy: -370.788 Base-Backbone interact. energy: 1.229 local terms energy: -387.691511 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -88.343 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -63.191 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1121.572093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.572093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.732757 (E_RNA) where: Base-Base interactions energy: -764.998 where: short stacking energy: -325.271 Base-Backbone interact. energy: -3.242 local terms energy: -355.492469 where: bonds (distance) C4'-P energy: -79.539 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -60.783 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1132.312252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.312252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.585719 (E_RNA) where: Base-Base interactions energy: -767.911 where: short stacking energy: -313.487 Base-Backbone interact. energy: 0.319 local terms energy: -366.994200 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -90.269 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1046.576832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.576832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.172950 (E_RNA) where: Base-Base interactions energy: -716.997 where: short stacking energy: -292.719 Base-Backbone interact. energy: -0.215 local terms energy: -331.960482 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -85.336 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1579.681993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.681993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.051288 (E_RNA) where: Base-Base interactions energy: -1089.051 where: short stacking energy: -482.082 Base-Backbone interact. energy: -1.645 local terms energy: -490.354993 where: bonds (distance) C4'-P energy: -90.567 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -104.711 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -136.981 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1520.467540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.467540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.108846 (E_RNA) where: Base-Base interactions energy: -1052.323 where: short stacking energy: -436.216 Base-Backbone interact. energy: -2.263 local terms energy: -468.522871 where: bonds (distance) C4'-P energy: -83.138 bonds (distance) P-C4' energy: -92.583 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -67.535 tors. eta vs tors. theta energy: -126.155 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1472.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.919109 (E_RNA) where: Base-Base interactions energy: -1012.318 where: short stacking energy: -459.271 Base-Backbone interact. energy: -1.177 local terms energy: -461.424057 where: bonds (distance) C4'-P energy: -83.986 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -97.358 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -138.784 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1443.638376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.638376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.239287 (E_RNA) where: Base-Base interactions energy: -984.514 where: short stacking energy: -410.712 Base-Backbone interact. energy: -0.726 local terms energy: -458.998951 where: bonds (distance) C4'-P energy: -97.507 bonds (distance) P-C4' energy: -93.376 flat angles C4'-P-C4' energy: -87.960 flat angles P-C4'-P energy: -63.725 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1302.898773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.898773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.858293 (E_RNA) where: Base-Base interactions energy: -915.187 where: short stacking energy: -394.335 Base-Backbone interact. energy: -1.622 local terms energy: -387.049788 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -97.581 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1255.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.457658 (E_RNA) where: Base-Base interactions energy: -876.558 where: short stacking energy: -366.320 Base-Backbone interact. energy: 0.917 local terms energy: -380.815841 where: bonds (distance) C4'-P energy: -84.284 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -78.693 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -93.956 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1229.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.188819 (E_RNA) where: Base-Base interactions energy: -830.099 where: short stacking energy: -339.356 Base-Backbone interact. energy: -1.004 local terms energy: -399.085564 where: bonds (distance) C4'-P energy: -84.441 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -56.671 tors. eta vs tors. theta energy: -94.739 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1130.488863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.383151 (E_RNA) where: Base-Base interactions energy: -759.540 where: short stacking energy: -309.313 Base-Backbone interact. energy: -0.342 local terms energy: -374.500752 where: bonds (distance) C4'-P energy: -85.962 bonds (distance) P-C4' energy: -85.069 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1123.874665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.874665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.841951 (E_RNA) where: Base-Base interactions energy: -756.734 where: short stacking energy: -318.797 Base-Backbone interact. energy: -0.681 local terms energy: -368.426257 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -85.901 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1047.481952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.481952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.426435 (E_RNA) where: Base-Base interactions energy: -742.739 where: short stacking energy: -311.887 Base-Backbone interact. energy: 4.101 local terms energy: -311.788083 where: bonds (distance) C4'-P energy: -79.144 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1586.073070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.073070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.158330 (E_RNA) where: Base-Base interactions energy: -1075.368 where: short stacking energy: -481.919 Base-Backbone interact. energy: -1.093 local terms energy: -510.697571 where: bonds (distance) C4'-P energy: -91.564 bonds (distance) P-C4' energy: -94.917 flat angles C4'-P-C4' energy: -103.787 flat angles P-C4'-P energy: -80.449 tors. eta vs tors. theta energy: -139.980 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1523.954442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.090815 (E_RNA) where: Base-Base interactions energy: -1056.738 where: short stacking energy: -451.563 Base-Backbone interact. energy: -1.774 local terms energy: -466.578825 where: bonds (distance) C4'-P energy: -88.330 bonds (distance) P-C4' energy: -92.351 flat angles C4'-P-C4' energy: -102.639 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -118.535 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1462.830133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.830133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.592639 (E_RNA) where: Base-Base interactions energy: -997.073 where: short stacking energy: -427.882 Base-Backbone interact. energy: -0.155 local terms energy: -466.364921 where: bonds (distance) C4'-P energy: -86.997 bonds (distance) P-C4' energy: -96.121 flat angles C4'-P-C4' energy: -102.519 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -118.949 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1422.849282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.849282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.252760 (E_RNA) where: Base-Base interactions energy: -969.574 where: short stacking energy: -416.903 Base-Backbone interact. energy: -1.853 local terms energy: -452.826374 where: bonds (distance) C4'-P energy: -84.469 bonds (distance) P-C4' energy: -89.494 flat angles C4'-P-C4' energy: -100.726 flat angles P-C4'-P energy: -64.984 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1328.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.840958 (E_RNA) where: Base-Base interactions energy: -909.640 where: short stacking energy: -393.987 Base-Backbone interact. energy: -0.544 local terms energy: -419.657062 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -84.758 flat angles C4'-P-C4' energy: -100.011 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -112.270 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1293.871148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.871148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.111886 (E_RNA) where: Base-Base interactions energy: -882.946 where: short stacking energy: -378.321 Base-Backbone interact. energy: -0.077 local terms energy: -412.089128 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -96.915 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -106.123 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1252.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.873551 (E_RNA) where: Base-Base interactions energy: -868.723 where: short stacking energy: -378.669 Base-Backbone interact. energy: -1.235 local terms energy: -384.915588 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -102.163 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1186.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.103913 (E_RNA) where: Base-Base interactions energy: -804.477 where: short stacking energy: -321.519 Base-Backbone interact. energy: 1.491 local terms energy: -384.117465 where: bonds (distance) C4'-P energy: -84.841 bonds (distance) P-C4' energy: -90.793 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1110.278375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.278375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.679033 (E_RNA) where: Base-Base interactions energy: -748.519 where: short stacking energy: -323.469 Base-Backbone interact. energy: 1.115 local terms energy: -365.275657 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -86.414 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1015.035232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.035232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.273017 (E_RNA) where: Base-Base interactions energy: -709.041 where: short stacking energy: -310.311 Base-Backbone interact. energy: 8.294 local terms energy: -315.525652 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1560.844011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.844011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.245480 (E_RNA) where: Base-Base interactions energy: -1073.017 where: short stacking energy: -458.425 Base-Backbone interact. energy: -2.172 local terms energy: -486.057055 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -102.595 flat angles C4'-P-C4' energy: -95.479 flat angles P-C4'-P energy: -63.785 tors. eta vs tors. theta energy: -125.627 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1520.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.094807 (E_RNA) where: Base-Base interactions energy: -1057.020 where: short stacking energy: -437.547 Base-Backbone interact. energy: -2.011 local terms energy: -462.063521 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -81.106 flat angles C4'-P-C4' energy: -101.102 flat angles P-C4'-P energy: -77.023 tors. eta vs tors. theta energy: -125.704 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1449.347433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.347433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.451489 (E_RNA) where: Base-Base interactions energy: -1018.405 where: short stacking energy: -453.375 Base-Backbone interact. energy: -0.236 local terms energy: -431.810268 where: bonds (distance) C4'-P energy: -77.930 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -97.198 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -128.166 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1410.611618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.088553 (E_RNA) where: Base-Base interactions energy: -949.459 where: short stacking energy: -408.195 Base-Backbone interact. energy: -1.087 local terms energy: -461.543326 where: bonds (distance) C4'-P energy: -95.810 bonds (distance) P-C4' energy: -102.598 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -112.082 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1330.379278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.379278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.152128 (E_RNA) where: Base-Base interactions energy: -899.480 where: short stacking energy: -386.974 Base-Backbone interact. energy: -1.381 local terms energy: -431.291931 where: bonds (distance) C4'-P energy: -84.018 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -95.218 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -108.282 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1267.844027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.844027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.822237 (E_RNA) where: Base-Base interactions energy: -868.749 where: short stacking energy: -387.350 Base-Backbone interact. energy: -2.351 local terms energy: -400.721741 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -79.779 flat angles C4'-P-C4' energy: -85.175 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -109.813 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1267.197756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.197756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.035880 (E_RNA) where: Base-Base interactions energy: -856.701 where: short stacking energy: -348.616 Base-Backbone interact. energy: -2.990 local terms energy: -409.345589 where: bonds (distance) C4'-P energy: -92.056 bonds (distance) P-C4' energy: -83.923 flat angles C4'-P-C4' energy: -90.381 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -87.349 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1196.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.233919 (E_RNA) where: Base-Base interactions energy: -828.276 where: short stacking energy: -336.895 Base-Backbone interact. energy: -0.470 local terms energy: -371.487942 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -83.402 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1127.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.090569 (E_RNA) where: Base-Base interactions energy: -789.663 where: short stacking energy: -333.245 Base-Backbone interact. energy: -0.940 local terms energy: -339.487100 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1032.432864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.432864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.096774 (E_RNA) where: Base-Base interactions energy: -701.728 where: short stacking energy: -286.808 Base-Backbone interact. energy: 3.118 local terms energy: -335.486449 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1552.710299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.710299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.511040 (E_RNA) where: Base-Base interactions energy: -1060.351 where: short stacking energy: -467.464 Base-Backbone interact. energy: -1.493 local terms energy: -491.667008 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -97.282 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -65.803 tors. eta vs tors. theta energy: -135.584 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1509.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.493678 (E_RNA) where: Base-Base interactions energy: -1024.248 where: short stacking energy: -439.950 Base-Backbone interact. energy: -1.784 local terms energy: -484.461442 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -98.542 flat angles C4'-P-C4' energy: -94.391 flat angles P-C4'-P energy: -76.008 tors. eta vs tors. theta energy: -120.208 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1420.727002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.727002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.382631 (E_RNA) where: Base-Base interactions energy: -961.901 where: short stacking energy: -424.762 Base-Backbone interact. energy: -0.841 local terms energy: -458.641274 where: bonds (distance) C4'-P energy: -82.612 bonds (distance) P-C4' energy: -88.044 flat angles C4'-P-C4' energy: -100.801 flat angles P-C4'-P energy: -73.403 tors. eta vs tors. theta energy: -113.781 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1435.143065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.143065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.974528 (E_RNA) where: Base-Base interactions energy: -1010.074 where: short stacking energy: -439.460 Base-Backbone interact. energy: 2.167 local terms energy: -430.068246 where: bonds (distance) C4'-P energy: -81.614 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -118.294 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1367.138123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.138123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.885213 (E_RNA) where: Base-Base interactions energy: -944.852 where: short stacking energy: -421.735 Base-Backbone interact. energy: 1.405 local terms energy: -424.438375 where: bonds (distance) C4'-P energy: -94.308 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -119.471 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1274.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.850175 (E_RNA) where: Base-Base interactions energy: -869.291 where: short stacking energy: -386.740 Base-Backbone interact. energy: 0.161 local terms energy: -407.719721 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -86.724 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -106.955 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1277.977491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.977491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.728424 (E_RNA) where: Base-Base interactions energy: -883.750 where: short stacking energy: -368.980 Base-Backbone interact. energy: 4.724 local terms energy: -400.703206 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -74.761 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -105.387 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1227.931781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.931781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.533568 (E_RNA) where: Base-Base interactions energy: -860.496 where: short stacking energy: -341.808 Base-Backbone interact. energy: -1.726 local terms energy: -367.310684 where: bonds (distance) C4'-P energy: -63.488 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -95.576 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1138.672795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.672795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.491540 (E_RNA) where: Base-Base interactions energy: -780.127 where: short stacking energy: -338.488 Base-Backbone interact. energy: -1.276 local terms energy: -358.088508 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -71.755 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -88.665 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1070.097520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.097520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.965639 (E_RNA) where: Base-Base interactions energy: -714.944 where: short stacking energy: -288.447 Base-Backbone interact. energy: -0.814 local terms energy: -356.208249 where: bonds (distance) C4'-P energy: -79.114 bonds (distance) P-C4' energy: -78.655 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1560.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.694310 (E_RNA) where: Base-Base interactions energy: -1062.669 where: short stacking energy: -474.057 Base-Backbone interact. energy: 0.111 local terms energy: -498.136570 where: bonds (distance) C4'-P energy: -87.152 bonds (distance) P-C4' energy: -97.145 flat angles C4'-P-C4' energy: -114.744 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -136.778 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1491.743005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.743005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.784779 (E_RNA) where: Base-Base interactions energy: -1051.305 where: short stacking energy: -449.996 Base-Backbone interact. energy: -0.314 local terms energy: -442.165849 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -78.289 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -129.481 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1428.630657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.987266 (E_RNA) where: Base-Base interactions energy: -975.213 where: short stacking energy: -435.405 Base-Backbone interact. energy: -1.626 local terms energy: -454.147586 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -82.390 flat angles C4'-P-C4' energy: -98.986 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -125.793 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1430.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.285022 (E_RNA) where: Base-Base interactions energy: -994.907 where: short stacking energy: -440.560 Base-Backbone interact. energy: 2.172 local terms energy: -439.549547 where: bonds (distance) C4'-P energy: -77.992 bonds (distance) P-C4' energy: -82.269 flat angles C4'-P-C4' energy: -89.950 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1315.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.608912 (E_RNA) where: Base-Base interactions energy: -887.442 where: short stacking energy: -380.543 Base-Backbone interact. energy: -1.451 local terms energy: -426.715554 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -87.692 flat angles C4'-P-C4' energy: -92.617 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -107.323 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1293.903170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.903170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.522650 (E_RNA) where: Base-Base interactions energy: -883.554 where: short stacking energy: -382.659 Base-Backbone interact. energy: -0.536 local terms energy: -411.432767 where: bonds (distance) C4'-P energy: -76.770 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -66.096 tors. eta vs tors. theta energy: -98.717 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1256.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.647634 (E_RNA) where: Base-Base interactions energy: -862.628 where: short stacking energy: -373.191 Base-Backbone interact. energy: -1.728 local terms energy: -393.292256 where: bonds (distance) C4'-P energy: -77.501 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -91.415 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -99.218 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1198.036301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.036301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.141489 (E_RNA) where: Base-Base interactions energy: -797.906 where: short stacking energy: -331.650 Base-Backbone interact. energy: -1.724 local terms energy: -400.512051 where: bonds (distance) C4'-P energy: -86.927 bonds (distance) P-C4' energy: -87.329 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1122.029641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.029641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.940657 (E_RNA) where: Base-Base interactions energy: -751.772 where: short stacking energy: -327.056 Base-Backbone interact. energy: -0.685 local terms energy: -372.483601 where: bonds (distance) C4'-P energy: -82.726 bonds (distance) P-C4' energy: -82.229 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1084.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.337918 (E_RNA) where: Base-Base interactions energy: -738.272 where: short stacking energy: -291.475 Base-Backbone interact. energy: 0.866 local terms energy: -347.932307 where: bonds (distance) C4'-P energy: -77.163 bonds (distance) P-C4' energy: -82.382 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1548.978430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.978430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.699221 (E_RNA) where: Base-Base interactions energy: -1063.727 where: short stacking energy: -459.771 Base-Backbone interact. energy: -1.021 local terms energy: -485.951425 where: bonds (distance) C4'-P energy: -92.054 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -101.395 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -129.047 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1455.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.493380 (E_RNA) where: Base-Base interactions energy: -1010.677 where: short stacking energy: -451.203 Base-Backbone interact. energy: -0.495 local terms energy: -445.320807 where: bonds (distance) C4'-P energy: -83.048 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -100.653 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -121.780 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1475.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.397751 (E_RNA) where: Base-Base interactions energy: -1034.131 where: short stacking energy: -451.179 Base-Backbone interact. energy: -2.024 local terms energy: -441.243307 where: bonds (distance) C4'-P energy: -81.630 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -91.901 flat angles P-C4'-P energy: -63.869 tors. eta vs tors. theta energy: -136.942 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. 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: -1412.996855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.996855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.792720 (E_RNA) where: Base-Base interactions energy: -976.360 where: short stacking energy: -408.893 Base-Backbone interact. energy: 1.861 local terms energy: -440.293944 where: bonds (distance) C4'-P energy: -85.266 bonds (distance) P-C4' energy: -92.336 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -114.298 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1335.036573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.036573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.814144 (E_RNA) where: Base-Base interactions energy: -925.750 where: short stacking energy: -403.193 Base-Backbone interact. energy: -2.237 local terms energy: -408.826930 where: bonds (distance) C4'-P energy: -74.486 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -99.824 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -103.959 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1288.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.982208 (E_RNA) where: Base-Base interactions energy: -887.014 where: short stacking energy: -371.637 Base-Backbone interact. energy: -1.715 local terms energy: -400.253016 where: bonds (distance) C4'-P energy: -75.168 bonds (distance) P-C4' energy: -87.683 flat angles C4'-P-C4' energy: -89.973 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -100.249 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1242.294143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.294143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.627539 (E_RNA) where: Base-Base interactions energy: -837.842 where: short stacking energy: -361.270 Base-Backbone interact. energy: -0.679 local terms energy: -406.106662 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -87.872 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -107.402 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1195.179933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.179933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.132539 (E_RNA) where: Base-Base interactions energy: -838.032 where: short stacking energy: -348.570 Base-Backbone interact. energy: 4.815 local terms energy: -362.916182 where: bonds (distance) C4'-P energy: -76.713 bonds (distance) P-C4' energy: -85.546 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1133.382244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.382244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.296288 (E_RNA) where: Base-Base interactions energy: -753.073 where: short stacking energy: -345.491 Base-Backbone interact. energy: 0.633 local terms energy: -382.856266 where: bonds (distance) C4'-P energy: -79.366 bonds (distance) P-C4' energy: -82.481 flat angles C4'-P-C4' energy: -77.000 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1055.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.622749 (E_RNA) where: Base-Base interactions energy: -742.724 where: short stacking energy: -296.813 Base-Backbone interact. energy: 2.708 local terms energy: -316.606923 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1554.139681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.139681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.047258 (E_RNA) where: Base-Base interactions energy: -1072.858 where: short stacking energy: -470.269 Base-Backbone interact. energy: -1.912 local terms energy: -480.278015 where: bonds (distance) C4'-P energy: -85.201 bonds (distance) P-C4' energy: -92.482 flat angles C4'-P-C4' energy: -103.771 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -129.819 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1500.624973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.624973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.175411 (E_RNA) where: Base-Base interactions energy: -1029.524 where: short stacking energy: -448.237 Base-Backbone interact. energy: -0.584 local terms energy: -473.066620 where: bonds (distance) C4'-P energy: -84.478 bonds (distance) P-C4' energy: -88.354 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -72.556 tors. eta vs tors. theta energy: -126.518 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1428.705830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.705830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.879581 (E_RNA) where: Base-Base interactions energy: -985.127 where: short stacking energy: -443.440 Base-Backbone interact. energy: 0.456 local terms energy: -445.208335 where: bonds (distance) C4'-P energy: -87.141 bonds (distance) P-C4' energy: -75.276 flat angles C4'-P-C4' energy: -96.535 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -124.128 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1430.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.206813 (E_RNA) where: Base-Base interactions energy: -969.213 where: short stacking energy: -419.091 Base-Backbone interact. energy: -1.834 local terms energy: -462.159675 where: bonds (distance) C4'-P energy: -79.426 bonds (distance) P-C4' energy: -92.057 flat angles C4'-P-C4' energy: -94.669 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -124.369 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1346.510697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.922333 (E_RNA) where: Base-Base interactions energy: -933.387 where: short stacking energy: -403.598 Base-Backbone interact. energy: -0.541 local terms energy: -413.994902 where: bonds (distance) C4'-P energy: -79.096 bonds (distance) P-C4' energy: -92.083 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -116.455 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1272.270438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.270438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.921970 (E_RNA) where: Base-Base interactions energy: -857.665 where: short stacking energy: -368.295 Base-Backbone interact. energy: -2.970 local terms energy: -413.287003 where: bonds (distance) C4'-P energy: -80.581 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -86.721 flat angles P-C4'-P energy: -60.878 tors. eta vs tors. theta energy: -98.242 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1261.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.167061 (E_RNA) where: Base-Base interactions energy: -846.747 where: short stacking energy: -358.885 Base-Backbone interact. energy: 3.713 local terms energy: -419.133578 where: bonds (distance) C4'-P energy: -85.736 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -101.284 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1208.376344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.376344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.316262 (E_RNA) where: Base-Base interactions energy: -814.419 where: short stacking energy: -346.439 Base-Backbone interact. energy: 3.220 local terms energy: -399.116951 where: bonds (distance) C4'-P energy: -90.988 bonds (distance) P-C4' energy: -83.183 flat angles C4'-P-C4' energy: -83.721 flat angles P-C4'-P energy: -57.879 tors. eta vs tors. theta energy: -83.346 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1144.455856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.455856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.899382 (E_RNA) where: Base-Base interactions energy: -770.572 where: short stacking energy: -325.473 Base-Backbone interact. energy: -1.421 local terms energy: -373.905930 where: bonds (distance) C4'-P energy: -82.278 bonds (distance) P-C4' energy: -76.581 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1042.435839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.435839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.073095 (E_RNA) where: Base-Base interactions energy: -730.151 where: short stacking energy: -307.356 Base-Backbone interact. energy: -1.995 local terms energy: -311.927170 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1558.789830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.789830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.681397 (E_RNA) where: Base-Base interactions energy: -1083.763 where: short stacking energy: -454.812 Base-Backbone interact. energy: 0.994 local terms energy: -476.912436 where: bonds (distance) C4'-P energy: -88.096 bonds (distance) P-C4' energy: -89.039 flat angles C4'-P-C4' energy: -97.104 flat angles P-C4'-P energy: -76.192 tors. eta vs tors. theta energy: -126.481 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1487.172666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.172666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.655922 (E_RNA) where: Base-Base interactions energy: -1007.770 where: short stacking energy: -430.566 Base-Backbone interact. energy: -3.067 local terms energy: -478.818172 where: bonds (distance) C4'-P energy: -93.169 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -130.123 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1448.831724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.066995 (E_RNA) where: Base-Base interactions energy: -1003.598 where: short stacking energy: -457.459 Base-Backbone interact. energy: 3.705 local terms energy: -451.173825 where: bonds (distance) C4'-P energy: -94.497 bonds (distance) P-C4' energy: -82.690 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -133.371 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1381.632164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.632164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.719123 (E_RNA) where: Base-Base interactions energy: -936.893 where: short stacking energy: -415.607 Base-Backbone interact. energy: -2.045 local terms energy: -444.781756 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -90.774 flat angles C4'-P-C4' energy: -94.653 flat angles P-C4'-P energy: -64.179 tors. eta vs tors. theta energy: -113.944 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1355.765957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.765957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.456628 (E_RNA) where: Base-Base interactions energy: -920.573 where: short stacking energy: -394.353 Base-Backbone interact. energy: 1.257 local terms energy: -438.140613 where: bonds (distance) C4'-P energy: -99.728 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -95.289 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -113.666 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1263.484615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.484615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.114341 (E_RNA) where: Base-Base interactions energy: -858.781 where: short stacking energy: -382.420 Base-Backbone interact. energy: 1.092 local terms energy: -409.425199 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -83.574 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -106.160 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1234.981794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.981794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.051106 (E_RNA) where: Base-Base interactions energy: -855.951 where: short stacking energy: -344.365 Base-Backbone interact. energy: 4.888 local terms energy: -385.988732 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -90.189 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1190.007533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.007533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.180814 (E_RNA) where: Base-Base interactions energy: -817.464 where: short stacking energy: -354.479 Base-Backbone interact. energy: -0.363 local terms energy: -377.353900 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -72.384 flat angles C4'-P-C4' energy: -88.860 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1114.669247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.256121 (E_RNA) where: Base-Base interactions energy: -773.060 where: short stacking energy: -319.873 Base-Backbone interact. energy: -1.777 local terms energy: -341.419398 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -88.073 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1013.036968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.036968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.040047 (E_RNA) where: Base-Base interactions energy: -712.498 where: short stacking energy: -296.029 Base-Backbone interact. energy: 2.734 local terms energy: -306.275781 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1519.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.954461 (E_RNA) where: Base-Base interactions energy: -1056.803 where: short stacking energy: -474.333 Base-Backbone interact. energy: -2.270 local terms energy: -461.881653 where: bonds (distance) C4'-P energy: -78.200 bonds (distance) P-C4' energy: -87.076 flat angles C4'-P-C4' energy: -98.278 flat angles P-C4'-P energy: -64.665 tors. eta vs tors. theta energy: -133.663 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1493.001777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.001777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.886563 (E_RNA) where: Base-Base interactions energy: -997.054 where: short stacking energy: -461.331 Base-Backbone interact. energy: -1.035 local terms energy: -495.797980 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -98.708 flat angles C4'-P-C4' energy: -103.231 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -138.609 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1453.943991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.943991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.454563 (E_RNA) where: Base-Base interactions energy: -1001.718 where: short stacking energy: -434.243 Base-Backbone interact. energy: -1.183 local terms energy: -452.553277 where: bonds (distance) C4'-P energy: -99.232 bonds (distance) P-C4' energy: -87.901 flat angles C4'-P-C4' energy: -90.987 flat angles P-C4'-P energy: -61.365 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1373.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.516130 (E_RNA) where: Base-Base interactions energy: -948.635 where: short stacking energy: -412.655 Base-Backbone interact. energy: -0.496 local terms energy: -426.385369 where: bonds (distance) C4'-P energy: -82.327 bonds (distance) P-C4' energy: -84.029 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -64.326 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 1.943 (S_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: 45 Temperature: 1.100000 Total energy: -1332.468819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.468819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.102529 (E_RNA) where: Base-Base interactions energy: -920.022 where: short stacking energy: -387.069 Base-Backbone interact. energy: -2.759 local terms energy: -411.320823 where: bonds (distance) C4'-P energy: -79.350 bonds (distance) P-C4' energy: -83.908 flat angles C4'-P-C4' energy: -97.052 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -105.519 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1230.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.493062 (E_RNA) where: Base-Base interactions energy: -824.340 where: short stacking energy: -360.010 Base-Backbone interact. energy: -2.942 local terms energy: -406.210376 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -93.740 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -97.383 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1201.407669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.407669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.757891 (E_RNA) where: Base-Base interactions energy: -804.500 where: short stacking energy: -358.571 Base-Backbone interact. energy: -1.652 local terms energy: -399.606438 where: bonds (distance) C4'-P energy: -78.181 bonds (distance) P-C4' energy: -82.969 flat angles C4'-P-C4' energy: -91.075 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -92.052 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1163.804757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.804757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.068097 (E_RNA) where: Base-Base interactions energy: -789.472 where: short stacking energy: -340.185 Base-Backbone interact. energy: -1.416 local terms energy: -374.180039 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -94.190 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -79.734 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1150.885051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.885051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.436379 (E_RNA) where: Base-Base interactions energy: -796.302 where: short stacking energy: -342.751 Base-Backbone interact. energy: -2.426 local terms energy: -356.707921 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -84.870 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1032.571009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.571009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.430628 (E_RNA) where: Base-Base interactions energy: -717.240 where: short stacking energy: -275.174 Base-Backbone interact. energy: -1.627 local terms energy: -315.563517 where: bonds (distance) C4'-P energy: -75.519 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1546.269299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.269299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.289089 (E_RNA) where: Base-Base interactions energy: -1027.333 where: short stacking energy: -484.229 Base-Backbone interact. energy: -0.639 local terms energy: -519.317266 where: bonds (distance) C4'-P energy: -95.034 bonds (distance) P-C4' energy: -95.757 flat angles C4'-P-C4' energy: -109.786 flat angles P-C4'-P energy: -75.917 tors. eta vs tors. theta energy: -142.823 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1504.406530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.406530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.834149 (E_RNA) where: Base-Base interactions energy: -1033.489 where: short stacking energy: -436.420 Base-Backbone interact. energy: -1.377 local terms energy: -470.968990 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -93.571 flat angles C4'-P-C4' energy: -94.033 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -136.519 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1473.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.461471 (E_RNA) where: Base-Base interactions energy: -1024.213 where: short stacking energy: -439.213 Base-Backbone interact. energy: 0.184 local terms energy: -450.432607 where: bonds (distance) C4'-P energy: -85.043 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -102.984 flat angles P-C4'-P energy: -66.699 tors. eta vs tors. theta energy: -118.347 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1382.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.045414 (E_RNA) where: Base-Base interactions energy: -968.545 where: short stacking energy: -414.204 Base-Backbone interact. energy: -1.802 local terms energy: -413.699005 where: bonds (distance) C4'-P energy: -79.189 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -91.959 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1319.445275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.445275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.659286 (E_RNA) where: Base-Base interactions energy: -914.078 where: short stacking energy: -383.872 Base-Backbone interact. energy: -2.104 local terms energy: -404.477068 where: bonds (distance) C4'-P energy: -81.146 bonds (distance) P-C4' energy: -88.293 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -102.125 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1307.216256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.216256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.455287 (E_RNA) where: Base-Base interactions energy: -896.233 where: short stacking energy: -365.280 Base-Backbone interact. energy: -2.788 local terms energy: -410.434747 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -103.478 flat angles P-C4'-P energy: -54.513 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1191.363310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.363310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.338667 (E_RNA) where: Base-Base interactions energy: -810.291 where: short stacking energy: -337.606 Base-Backbone interact. energy: -1.163 local terms energy: -380.885360 where: bonds (distance) C4'-P energy: -78.741 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -95.000 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1160.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.512315 (E_RNA) where: Base-Base interactions energy: -794.497 where: short stacking energy: -352.263 Base-Backbone interact. energy: -0.934 local terms energy: -367.081684 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -86.868 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1150.666029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.666029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.925333 (E_RNA) where: Base-Base interactions energy: -787.139 where: short stacking energy: -344.681 Base-Backbone interact. energy: 2.286 local terms energy: -367.072143 where: bonds (distance) C4'-P energy: -74.158 bonds (distance) P-C4' energy: -81.804 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -86.747 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1042.075331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.075331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.390442 (E_RNA) where: Base-Base interactions energy: -712.012 where: short stacking energy: -279.382 Base-Backbone interact. energy: -0.956 local terms energy: -330.421540 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 1.315 (S_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: 47 Temperature: 0.900000 Total energy: -1559.212047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.212047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.688886 (E_RNA) where: Base-Base interactions energy: -1057.181 where: short stacking energy: -482.807 Base-Backbone interact. energy: 0.948 local terms energy: -504.455727 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -92.037 flat angles C4'-P-C4' energy: -98.677 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -146.413 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1491.556131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.556131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.505506 (E_RNA) where: Base-Base interactions energy: -1017.267 where: short stacking energy: -461.491 Base-Backbone interact. energy: -0.887 local terms energy: -476.351347 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -92.430 flat angles C4'-P-C4' energy: -106.164 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -131.129 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1470.238315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.238315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.425027 (E_RNA) where: Base-Base interactions energy: -1007.613 where: short stacking energy: -425.826 Base-Backbone interact. energy: -2.166 local terms energy: -461.646014 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -81.765 flat angles C4'-P-C4' energy: -93.147 flat angles P-C4'-P energy: -61.383 tors. eta vs tors. theta energy: -126.049 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1399.777762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.777762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.934232 (E_RNA) where: Base-Base interactions energy: -957.392 where: short stacking energy: -422.680 Base-Backbone interact. energy: -1.047 local terms energy: -442.495453 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -98.236 flat angles P-C4'-P energy: -63.122 tors. eta vs tors. theta energy: -117.696 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1354.627122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.627122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.965992 (E_RNA) where: Base-Base interactions energy: -923.426 where: short stacking energy: -388.226 Base-Backbone interact. energy: -1.305 local terms energy: -432.235130 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -98.238 flat angles C4'-P-C4' energy: -93.400 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -108.593 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1261.170983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.170983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.527018 (E_RNA) where: Base-Base interactions energy: -856.097 where: short stacking energy: -381.849 Base-Backbone interact. energy: 2.565 local terms energy: -408.994740 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -91.010 flat angles C4'-P-C4' energy: -83.370 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -95.397 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1200.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.554401 (E_RNA) where: Base-Base interactions energy: -803.988 where: short stacking energy: -339.740 Base-Backbone interact. energy: -1.689 local terms energy: -397.876659 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -102.798 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1179.900003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.900003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.320921 (E_RNA) where: Base-Base interactions energy: -810.658 where: short stacking energy: -350.876 Base-Backbone interact. energy: 2.432 local terms energy: -373.094775 where: bonds (distance) C4'-P energy: -77.788 bonds (distance) P-C4' energy: -68.114 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -92.741 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1134.102517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.494739 (E_RNA) where: Base-Base interactions energy: -779.805 where: short stacking energy: -315.692 Base-Backbone interact. energy: -0.301 local terms energy: -355.389490 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -81.767 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1093.711125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.711125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.938422 (E_RNA) where: Base-Base interactions energy: -745.255 where: short stacking energy: -318.405 Base-Backbone interact. energy: -1.131 local terms energy: -348.552056 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -92.304 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1549.445041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.445041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.686162 (E_RNA) where: Base-Base interactions energy: -1050.485 where: short stacking energy: -487.345 Base-Backbone interact. energy: -0.047 local terms energy: -501.154453 where: bonds (distance) C4'-P energy: -95.935 bonds (distance) P-C4' energy: -95.885 flat angles C4'-P-C4' energy: -97.061 flat angles P-C4'-P energy: -65.378 tors. eta vs tors. theta energy: -146.896 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1496.939691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.939691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.579270 (E_RNA) where: Base-Base interactions energy: -1014.918 where: short stacking energy: -428.459 Base-Backbone interact. energy: -2.403 local terms energy: -481.258382 where: bonds (distance) C4'-P energy: -94.435 bonds (distance) P-C4' energy: -89.149 flat angles C4'-P-C4' energy: -108.035 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -121.263 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1483.108922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.108922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.274629 (E_RNA) where: Base-Base interactions energy: -1019.765 where: short stacking energy: -443.893 Base-Backbone interact. energy: -3.147 local terms energy: -462.363055 where: bonds (distance) C4'-P energy: -82.098 bonds (distance) P-C4' energy: -94.661 flat angles C4'-P-C4' energy: -94.045 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -130.133 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1401.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.314622 (E_RNA) where: Base-Base interactions energy: -964.744 where: short stacking energy: -423.469 Base-Backbone interact. energy: -2.894 local terms energy: -434.676881 where: bonds (distance) C4'-P energy: -85.265 bonds (distance) P-C4' energy: -93.154 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -62.412 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1327.457600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.457600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.677356 (E_RNA) where: Base-Base interactions energy: -901.989 where: short stacking energy: -398.479 Base-Backbone interact. energy: -1.279 local terms energy: -425.408905 where: bonds (distance) C4'-P energy: -88.339 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -93.230 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -107.388 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1242.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.048922 (E_RNA) where: Base-Base interactions energy: -863.333 where: short stacking energy: -369.420 Base-Backbone interact. energy: -0.897 local terms energy: -380.819646 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -85.103 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1208.934206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.934206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.381011 (E_RNA) where: Base-Base interactions energy: -825.327 where: short stacking energy: -361.921 Base-Backbone interact. energy: -0.855 local terms energy: -384.198154 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -89.965 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1197.401946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.401946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.354332 (E_RNA) where: Base-Base interactions energy: -809.509 where: short stacking energy: -348.202 Base-Backbone interact. energy: -2.486 local terms energy: -388.358571 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -88.479 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1184.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.016454 (E_RNA) where: Base-Base interactions energy: -819.931 where: short stacking energy: -338.289 Base-Backbone interact. energy: -0.609 local terms energy: -365.476663 where: bonds (distance) C4'-P energy: -88.246 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -96.527 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1039.139623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.139623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.001729 (E_RNA) where: Base-Base interactions energy: -731.031 where: short stacking energy: -303.284 Base-Backbone interact. energy: -1.060 local terms energy: -307.911132 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1543.753662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.753662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.823314 (E_RNA) where: Base-Base interactions energy: -1035.915 where: short stacking energy: -467.740 Base-Backbone interact. energy: -3.025 local terms energy: -505.883726 where: bonds (distance) C4'-P energy: -96.877 bonds (distance) P-C4' energy: -91.168 flat angles C4'-P-C4' energy: -104.982 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -139.483 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1488.087823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.087823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.289100 (E_RNA) where: Base-Base interactions energy: -1013.677 where: short stacking energy: -457.392 Base-Backbone interact. energy: -2.757 local terms energy: -472.854284 where: bonds (distance) C4'-P energy: -90.916 bonds (distance) P-C4' energy: -99.320 flat angles C4'-P-C4' energy: -94.092 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -133.138 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1484.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.609181 (E_RNA) where: Base-Base interactions energy: -1030.143 where: short stacking energy: -444.066 Base-Backbone interact. energy: -1.651 local terms energy: -453.815830 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -92.263 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -122.074 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1417.130026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.130026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.643466 (E_RNA) where: Base-Base interactions energy: -975.267 where: short stacking energy: -414.775 Base-Backbone interact. energy: 0.203 local terms energy: -445.579517 where: bonds (distance) C4'-P energy: -91.935 bonds (distance) P-C4' energy: -78.906 flat angles C4'-P-C4' energy: -102.604 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -111.405 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1335.082515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.860828 (E_RNA) where: Base-Base interactions energy: -920.886 where: short stacking energy: -413.151 Base-Backbone interact. energy: 0.867 local terms energy: -415.842141 where: bonds (distance) C4'-P energy: -77.875 bonds (distance) P-C4' energy: -88.674 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -99.669 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1204.291588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.291588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.783278 (E_RNA) where: Base-Base interactions energy: -819.017 where: short stacking energy: -349.756 Base-Backbone interact. energy: 0.488 local terms energy: -387.254892 where: bonds (distance) C4'-P energy: -86.893 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -97.050 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1229.147739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.147739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.188587 (E_RNA) where: Base-Base interactions energy: -829.223 where: short stacking energy: -362.428 Base-Backbone interact. energy: 4.944 local terms energy: -406.909453 where: bonds (distance) C4'-P energy: -80.531 bonds (distance) P-C4' energy: -85.614 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1200.200573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.200573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.425264 (E_RNA) where: Base-Base interactions energy: -809.137 where: short stacking energy: -349.989 Base-Backbone interact. energy: -1.412 local terms energy: -391.876758 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -102.694 flat angles C4'-P-C4' energy: -75.025 flat angles P-C4'-P energy: -63.663 tors. eta vs tors. theta energy: -82.240 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1122.578970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.578970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.616315 (E_RNA) where: Base-Base interactions energy: -761.166 where: short stacking energy: -310.678 Base-Backbone interact. energy: -1.454 local terms energy: -360.996486 where: bonds (distance) C4'-P energy: -83.084 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -79.533 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1048.930259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.930259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.266282 (E_RNA) where: Base-Base interactions energy: -716.750 where: short stacking energy: -294.626 Base-Backbone interact. energy: 1.108 local terms energy: -337.623869 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1541.626758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.626758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.326408 (E_RNA) where: Base-Base interactions energy: -1056.157 where: short stacking energy: -484.903 Base-Backbone interact. energy: 3.945 local terms energy: -490.114969 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -101.332 flat angles C4'-P-C4' energy: -111.678 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -131.460 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1487.549032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.956612 (E_RNA) where: Base-Base interactions energy: -1020.585 where: short stacking energy: -439.740 Base-Backbone interact. energy: -0.653 local terms energy: -466.718363 where: bonds (distance) C4'-P energy: -90.902 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -131.028 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1471.066489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.066489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.138370 (E_RNA) where: Base-Base interactions energy: -1008.192 where: short stacking energy: -428.638 Base-Backbone interact. energy: 2.011 local terms energy: -465.957191 where: bonds (distance) C4'-P energy: -83.936 bonds (distance) P-C4' energy: -98.113 flat angles C4'-P-C4' energy: -102.624 flat angles P-C4'-P energy: -59.029 tors. eta vs tors. theta energy: -122.255 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1432.783446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.783446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.452446 (E_RNA) where: Base-Base interactions energy: -997.428 where: short stacking energy: -422.527 Base-Backbone interact. energy: -0.837 local terms energy: -436.187053 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -90.483 flat angles C4'-P-C4' energy: -99.395 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -119.042 Dist. restrs. and SS energy: 1.669 (S_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: 50 Temperature: 1.100000 Total energy: -1381.675028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.675028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.806918 (E_RNA) where: Base-Base interactions energy: -947.001 where: short stacking energy: -414.522 Base-Backbone interact. energy: -2.607 local terms energy: -433.198718 where: bonds (distance) C4'-P energy: -78.960 bonds (distance) P-C4' energy: -90.111 flat angles C4'-P-C4' energy: -92.657 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -119.752 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1245.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.634459 (E_RNA) where: Base-Base interactions energy: -858.055 where: short stacking energy: -377.639 Base-Backbone interact. energy: -4.302 local terms energy: -384.277245 where: bonds (distance) C4'-P energy: -74.563 bonds (distance) P-C4' energy: -81.683 flat angles C4'-P-C4' energy: -86.458 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -95.054 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1277.030199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.030199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.167042 (E_RNA) where: Base-Base interactions energy: -865.890 where: short stacking energy: -385.665 Base-Backbone interact. energy: -0.737 local terms energy: -412.540573 where: bonds (distance) C4'-P energy: -90.143 bonds (distance) P-C4' energy: -85.963 flat angles C4'-P-C4' energy: -90.946 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -107.131 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1187.514210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.514210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.081203 (E_RNA) where: Base-Base interactions energy: -811.044 where: short stacking energy: -357.853 Base-Backbone interact. energy: -0.738 local terms energy: -378.299437 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -83.913 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -89.131 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1137.473440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.473440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.415433 (E_RNA) where: Base-Base interactions energy: -768.581 where: short stacking energy: -335.121 Base-Backbone interact. energy: -0.870 local terms energy: -369.964450 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -88.808 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1019.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.038500 (E_RNA) where: Base-Base interactions energy: -665.205 where: short stacking energy: -284.204 Base-Backbone interact. energy: 0.069 local terms energy: -357.902482 where: bonds (distance) C4'-P energy: -74.838 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -57.198 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1545.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.821793 (E_RNA) where: Base-Base interactions energy: -1048.619 where: short stacking energy: -471.417 Base-Backbone interact. energy: -0.308 local terms energy: -497.894314 where: bonds (distance) C4'-P energy: -85.568 bonds (distance) P-C4' energy: -103.953 flat angles C4'-P-C4' energy: -98.849 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -139.693 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1515.103869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.103869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.038676 (E_RNA) where: Base-Base interactions energy: -1028.450 where: short stacking energy: -437.166 Base-Backbone interact. energy: -1.373 local terms energy: -486.215083 where: bonds (distance) C4'-P energy: -92.666 bonds (distance) P-C4' energy: -98.016 flat angles C4'-P-C4' energy: -98.585 flat angles P-C4'-P energy: -72.586 tors. eta vs tors. theta energy: -124.362 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1444.098623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.098623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.670825 (E_RNA) where: Base-Base interactions energy: -974.154 where: short stacking energy: -417.748 Base-Backbone interact. energy: -0.793 local terms energy: -471.723788 where: bonds (distance) C4'-P energy: -91.998 bonds (distance) P-C4' energy: -89.351 flat angles C4'-P-C4' energy: -102.742 flat angles P-C4'-P energy: -68.256 tors. eta vs tors. theta energy: -119.377 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1421.395315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.395315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.626471 (E_RNA) where: Base-Base interactions energy: -982.805 where: short stacking energy: -425.250 Base-Backbone interact. energy: 1.057 local terms energy: -442.878286 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -97.212 flat angles P-C4'-P energy: -65.665 tors. eta vs tors. theta energy: -123.982 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1362.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.274619 (E_RNA) where: Base-Base interactions energy: -927.938 where: short stacking energy: -403.024 Base-Backbone interact. energy: 2.397 local terms energy: -438.734458 where: bonds (distance) C4'-P energy: -73.047 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -102.525 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -114.185 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1323.398675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.398675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.399664 (E_RNA) where: Base-Base interactions energy: -902.551 where: short stacking energy: -398.607 Base-Backbone interact. energy: -3.679 local terms energy: -419.169695 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -87.646 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -107.290 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1245.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.968894 (E_RNA) where: Base-Base interactions energy: -829.360 where: short stacking energy: -355.892 Base-Backbone interact. energy: -0.576 local terms energy: -417.032950 where: bonds (distance) C4'-P energy: -75.312 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -97.263 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -94.404 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1176.212807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.212807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.323095 (E_RNA) where: Base-Base interactions energy: -787.211 where: short stacking energy: -340.204 Base-Backbone interact. energy: 1.101 local terms energy: -392.213106 where: bonds (distance) C4'-P energy: -88.532 bonds (distance) P-C4' energy: -80.709 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1143.823232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.823232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.961509 (E_RNA) where: Base-Base interactions energy: -793.824 where: short stacking energy: -340.459 Base-Backbone interact. energy: -1.700 local terms energy: -349.437528 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1045.443882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.443882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.680492 (E_RNA) where: Base-Base interactions energy: -734.998 where: short stacking energy: -301.602 Base-Backbone interact. energy: -0.491 local terms energy: -317.191540 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1549.721396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.721396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.129798 (E_RNA) where: Base-Base interactions energy: -1064.442 where: short stacking energy: -473.776 Base-Backbone interact. energy: -1.617 local terms energy: -485.071092 where: bonds (distance) C4'-P energy: -81.526 bonds (distance) P-C4' energy: -95.771 flat angles C4'-P-C4' energy: -95.343 flat angles P-C4'-P energy: -67.754 tors. eta vs tors. theta energy: -144.678 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1514.893934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.893934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.918192 (E_RNA) where: Base-Base interactions energy: -1030.639 where: short stacking energy: -447.362 Base-Backbone interact. energy: -1.713 local terms energy: -483.566594 where: bonds (distance) C4'-P energy: -95.663 bonds (distance) P-C4' energy: -82.953 flat angles C4'-P-C4' energy: -107.052 flat angles P-C4'-P energy: -68.189 tors. eta vs tors. theta energy: -129.709 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1447.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.751072 (E_RNA) where: Base-Base interactions energy: -981.636 where: short stacking energy: -435.111 Base-Backbone interact. energy: -1.658 local terms energy: -465.456803 where: bonds (distance) C4'-P energy: -91.044 bonds (distance) P-C4' energy: -86.536 flat angles C4'-P-C4' energy: -104.519 flat angles P-C4'-P energy: -51.518 tors. eta vs tors. theta energy: -131.839 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1421.806861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.806861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.427756 (E_RNA) where: Base-Base interactions energy: -991.621 where: short stacking energy: -424.134 Base-Backbone interact. energy: 0.413 local terms energy: -432.219877 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -95.493 flat angles C4'-P-C4' energy: -92.909 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -122.225 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1358.048712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.048712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.353035 (E_RNA) where: Base-Base interactions energy: -920.265 where: short stacking energy: -399.534 Base-Backbone interact. energy: -2.826 local terms energy: -437.261786 where: bonds (distance) C4'-P energy: -84.496 bonds (distance) P-C4' energy: -93.931 flat angles C4'-P-C4' energy: -83.763 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -122.494 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1291.641876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.641876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.622376 (E_RNA) where: Base-Base interactions energy: -898.911 where: short stacking energy: -365.797 Base-Backbone interact. energy: 2.309 local terms energy: -396.019893 where: bonds (distance) C4'-P energy: -77.269 bonds (distance) P-C4' energy: -82.094 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -87.950 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1290.086796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.086796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.046676 (E_RNA) where: Base-Base interactions energy: -883.125 where: short stacking energy: -373.030 Base-Backbone interact. energy: -2.405 local terms energy: -405.517150 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -69.165 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -101.243 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1168.863982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.863982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.555118 (E_RNA) where: Base-Base interactions energy: -794.384 where: short stacking energy: -344.034 Base-Backbone interact. energy: 0.217 local terms energy: -377.387327 where: bonds (distance) C4'-P energy: -82.830 bonds (distance) P-C4' energy: -77.214 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1166.929129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.929129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.186551 (E_RNA) where: Base-Base interactions energy: -829.875 where: short stacking energy: -342.934 Base-Backbone interact. energy: -0.606 local terms energy: -337.705914 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -75.447 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1093.120511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.120511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.066718 (E_RNA) where: Base-Base interactions energy: -748.660 where: short stacking energy: -314.079 Base-Backbone interact. energy: -0.295 local terms energy: -346.111379 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1545.522905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.522905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.797187 (E_RNA) where: Base-Base interactions energy: -1048.654 where: short stacking energy: -465.897 Base-Backbone interact. energy: -1.529 local terms energy: -499.614113 where: bonds (distance) C4'-P energy: -89.921 bonds (distance) P-C4' energy: -98.031 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -73.459 tors. eta vs tors. theta energy: -136.592 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1505.969737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.969737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.624184 (E_RNA) where: Base-Base interactions energy: -1029.559 where: short stacking energy: -464.420 Base-Backbone interact. energy: -1.210 local terms energy: -477.855624 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -92.263 flat angles C4'-P-C4' energy: -96.166 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -135.388 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1444.160319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.160319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.654381 (E_RNA) where: Base-Base interactions energy: -975.860 where: short stacking energy: -450.735 Base-Backbone interact. energy: 0.407 local terms energy: -470.200721 where: bonds (distance) C4'-P energy: -82.772 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -122.980 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1409.763488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.763488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.810059 (E_RNA) where: Base-Base interactions energy: -965.014 where: short stacking energy: -418.804 Base-Backbone interact. energy: -0.940 local terms energy: -446.856067 where: bonds (distance) C4'-P energy: -83.551 bonds (distance) P-C4' energy: -84.463 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -72.198 tors. eta vs tors. theta energy: -116.259 Dist. restrs. and SS energy: 3.047 (S_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: 53 Temperature: 1.100000 Total energy: -1361.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.549028 (E_RNA) where: Base-Base interactions energy: -923.225 where: short stacking energy: -390.244 Base-Backbone interact. energy: 1.253 local terms energy: -442.577192 where: bonds (distance) C4'-P energy: -86.324 bonds (distance) P-C4' energy: -87.117 flat angles C4'-P-C4' energy: -94.881 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -117.657 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1280.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.558374 (E_RNA) where: Base-Base interactions energy: -880.427 where: short stacking energy: -376.298 Base-Backbone interact. energy: 0.699 local terms energy: -403.830102 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -86.513 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1263.503183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.503183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.602265 (E_RNA) where: Base-Base interactions energy: -852.034 where: short stacking energy: -377.508 Base-Backbone interact. energy: -0.943 local terms energy: -411.625702 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -106.544 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1183.787227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.787227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.730587 (E_RNA) where: Base-Base interactions energy: -801.104 where: short stacking energy: -331.449 Base-Backbone interact. energy: -1.655 local terms energy: -381.971078 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -93.032 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1178.339140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.339140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.261874 (E_RNA) where: Base-Base interactions energy: -815.428 where: short stacking energy: -344.538 Base-Backbone interact. energy: -2.402 local terms energy: -362.431337 where: bonds (distance) C4'-P energy: -71.741 bonds (distance) P-C4' energy: -78.718 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1085.742882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.742882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.859969 (E_RNA) where: Base-Base interactions energy: -768.470 where: short stacking energy: -316.098 Base-Backbone interact. energy: -1.413 local terms energy: -316.977196 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1536.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.511326 (E_RNA) where: Base-Base interactions energy: -1044.284 where: short stacking energy: -467.081 Base-Backbone interact. energy: 1.029 local terms energy: -495.256511 where: bonds (distance) C4'-P energy: -97.025 bonds (distance) P-C4' energy: -95.441 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1508.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.598034 (E_RNA) where: Base-Base interactions energy: -1028.108 where: short stacking energy: -457.267 Base-Backbone interact. energy: -2.524 local terms energy: -478.965801 where: bonds (distance) C4'-P energy: -92.708 bonds (distance) P-C4' energy: -101.856 flat angles C4'-P-C4' energy: -95.417 flat angles P-C4'-P energy: -68.289 tors. eta vs tors. theta energy: -120.696 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1456.536053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.536053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.765696 (E_RNA) where: Base-Base interactions energy: -976.957 where: short stacking energy: -434.949 Base-Backbone interact. energy: -2.485 local terms energy: -480.323608 where: bonds (distance) C4'-P energy: -84.941 bonds (distance) P-C4' energy: -96.002 flat angles C4'-P-C4' energy: -89.369 flat angles P-C4'-P energy: -68.649 tors. eta vs tors. theta energy: -141.363 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1424.752251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.055591 (E_RNA) where: Base-Base interactions energy: -984.933 where: short stacking energy: -411.889 Base-Backbone interact. energy: -2.578 local terms energy: -438.544986 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -101.644 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -114.224 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1338.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.999110 (E_RNA) where: Base-Base interactions energy: -920.564 where: short stacking energy: -405.659 Base-Backbone interact. energy: -0.937 local terms energy: -418.498754 where: bonds (distance) C4'-P energy: -79.293 bonds (distance) P-C4' energy: -79.775 flat angles C4'-P-C4' energy: -93.057 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1298.402494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.402494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.157365 (E_RNA) where: Base-Base interactions energy: -890.788 where: short stacking energy: -395.128 Base-Backbone interact. energy: -2.677 local terms energy: -408.692124 where: bonds (distance) C4'-P energy: -81.282 bonds (distance) P-C4' energy: -83.313 flat angles C4'-P-C4' energy: -84.483 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -110.380 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1237.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.141792 (E_RNA) where: Base-Base interactions energy: -846.280 where: short stacking energy: -345.177 Base-Backbone interact. energy: -0.800 local terms energy: -394.062652 where: bonds (distance) C4'-P energy: -80.942 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -91.140 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1202.387762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.387762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.662236 (E_RNA) where: Base-Base interactions energy: -819.905 where: short stacking energy: -345.526 Base-Backbone interact. energy: -0.427 local terms energy: -383.329741 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -90.694 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1129.881360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.881360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.223526 (E_RNA) where: Base-Base interactions energy: -783.578 where: short stacking energy: -326.944 Base-Backbone interact. energy: -2.095 local terms energy: -346.550155 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1142.566488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.566488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.895034 (E_RNA) where: Base-Base interactions energy: -791.671 where: short stacking energy: -321.426 Base-Backbone interact. energy: -1.107 local terms energy: -352.117259 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1552.447692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.447692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.506490 (E_RNA) where: Base-Base interactions energy: -1074.635 where: short stacking energy: -466.571 Base-Backbone interact. energy: 1.365 local terms energy: -480.236639 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -82.450 flat angles C4'-P-C4' energy: -103.686 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -135.844 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1544.271093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.271093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.142299 (E_RNA) where: Base-Base interactions energy: -1038.013 where: short stacking energy: -473.172 Base-Backbone interact. energy: -1.261 local terms energy: -506.868010 where: bonds (distance) C4'-P energy: -96.258 bonds (distance) P-C4' energy: -95.314 flat angles C4'-P-C4' energy: -102.229 flat angles P-C4'-P energy: -74.947 tors. eta vs tors. theta energy: -138.120 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1449.357609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.357609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.182213 (E_RNA) where: Base-Base interactions energy: -970.813 where: short stacking energy: -430.284 Base-Backbone interact. energy: -1.015 local terms energy: -479.354459 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -98.581 flat angles C4'-P-C4' energy: -105.947 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -127.516 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1434.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.902156 (E_RNA) where: Base-Base interactions energy: -973.732 where: short stacking energy: -426.911 Base-Backbone interact. energy: -2.033 local terms energy: -460.137493 where: bonds (distance) C4'-P energy: -93.582 bonds (distance) P-C4' energy: -80.099 flat angles C4'-P-C4' energy: -99.544 flat angles P-C4'-P energy: -69.525 tors. eta vs tors. theta energy: -117.387 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1342.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.697071 (E_RNA) where: Base-Base interactions energy: -899.401 where: short stacking energy: -394.322 Base-Backbone interact. energy: -2.791 local terms energy: -441.505727 where: bonds (distance) C4'-P energy: -80.184 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -102.751 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1340.772689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.772689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.681101 (E_RNA) where: Base-Base interactions energy: -911.053 where: short stacking energy: -390.771 Base-Backbone interact. energy: 1.748 local terms energy: -435.376417 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -79.715 flat angles C4'-P-C4' energy: -95.491 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -108.474 Dist. restrs. and SS energy: 3.908 (S_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: 55 Temperature: 1.200000 Total energy: -1256.582918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.582918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.501472 (E_RNA) where: Base-Base interactions energy: -826.881 where: short stacking energy: -361.085 Base-Backbone interact. energy: -1.726 local terms energy: -428.894251 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -87.546 flat angles C4'-P-C4' energy: -101.502 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1230.183458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.183458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.166633 (E_RNA) where: Base-Base interactions energy: -836.978 where: short stacking energy: -364.842 Base-Backbone interact. energy: -2.766 local terms energy: -391.421990 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -78.510 flat angles C4'-P-C4' energy: -86.906 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1124.341840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.341840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.272124 (E_RNA) where: Base-Base interactions energy: -766.526 where: short stacking energy: -317.905 Base-Backbone interact. energy: -1.593 local terms energy: -357.153085 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -87.621 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1158.843515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.843515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.171842 (E_RNA) where: Base-Base interactions energy: -806.722 where: short stacking energy: -328.809 Base-Backbone interact. energy: 2.432 local terms energy: -355.881541 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -75.358 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1576.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.319534 (E_RNA) where: Base-Base interactions energy: -1073.920 where: short stacking energy: -483.525 Base-Backbone interact. energy: -1.506 local terms energy: -502.893245 where: bonds (distance) C4'-P energy: -108.849 bonds (distance) P-C4' energy: -94.674 flat angles C4'-P-C4' energy: -92.023 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -150.396 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1559.665828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.665828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.796291 (E_RNA) where: Base-Base interactions energy: -1072.756 where: short stacking energy: -470.346 Base-Backbone interact. energy: 2.321 local terms energy: -490.361474 where: bonds (distance) C4'-P energy: -91.987 bonds (distance) P-C4' energy: -91.381 flat angles C4'-P-C4' energy: -108.096 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -143.307 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1464.352132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.352132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.581736 (E_RNA) where: Base-Base interactions energy: -1013.787 where: short stacking energy: -440.061 Base-Backbone interact. energy: 0.590 local terms energy: -453.384591 where: bonds (distance) C4'-P energy: -75.410 bonds (distance) P-C4' energy: -94.073 flat angles C4'-P-C4' energy: -98.354 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -131.587 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1418.459892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.459892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.466283 (E_RNA) where: Base-Base interactions energy: -961.571 where: short stacking energy: -401.086 Base-Backbone interact. energy: -2.023 local terms energy: -457.871916 where: bonds (distance) C4'-P energy: -78.277 bonds (distance) P-C4' energy: -95.695 flat angles C4'-P-C4' energy: -102.716 flat angles P-C4'-P energy: -67.105 tors. eta vs tors. theta energy: -114.080 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1326.490572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.490572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.863154 (E_RNA) where: Base-Base interactions energy: -928.264 where: short stacking energy: -404.568 Base-Backbone interact. energy: -1.360 local terms energy: -400.239197 where: bonds (distance) C4'-P energy: -90.668 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -83.278 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -110.919 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1318.690351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.690351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.650047 (E_RNA) where: Base-Base interactions energy: -892.043 where: short stacking energy: -374.360 Base-Backbone interact. energy: -1.952 local terms energy: -426.654425 where: bonds (distance) C4'-P energy: -85.191 bonds (distance) P-C4' energy: -94.706 flat angles C4'-P-C4' energy: -90.593 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -98.679 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1259.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.129955 (E_RNA) where: Base-Base interactions energy: -865.737 where: short stacking energy: -369.749 Base-Backbone interact. energy: -4.140 local terms energy: -390.253769 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -68.527 tors. eta vs tors. theta energy: -93.351 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1222.482823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.482823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.937699 (E_RNA) where: Base-Base interactions energy: -854.153 where: short stacking energy: -362.630 Base-Backbone interact. energy: -1.565 local terms energy: -369.219263 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -65.158 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -97.700 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1153.042166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.042166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.093045 (E_RNA) where: Base-Base interactions energy: -816.076 where: short stacking energy: -340.554 Base-Backbone interact. energy: -2.124 local terms energy: -336.892804 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1097.616459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.616459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.752247 (E_RNA) where: Base-Base interactions energy: -768.423 where: short stacking energy: -308.683 Base-Backbone interact. energy: -3.402 local terms energy: -326.927424 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -81.114 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -78.469 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1555.332747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.016639 (E_RNA) where: Base-Base interactions energy: -1058.524 where: short stacking energy: -468.865 Base-Backbone interact. energy: -4.023 local terms energy: -493.469606 where: bonds (distance) C4'-P energy: -86.949 bonds (distance) P-C4' energy: -97.079 flat angles C4'-P-C4' energy: -97.488 flat angles P-C4'-P energy: -79.280 tors. eta vs tors. theta energy: -132.672 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1536.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.482779 (E_RNA) where: Base-Base interactions energy: -1055.508 where: short stacking energy: -460.181 Base-Backbone interact. energy: 3.305 local terms energy: -485.279644 where: bonds (distance) C4'-P energy: -95.434 bonds (distance) P-C4' energy: -87.251 flat angles C4'-P-C4' energy: -107.358 flat angles P-C4'-P energy: -63.183 tors. eta vs tors. theta energy: -132.054 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1484.188281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.188281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.358236 (E_RNA) where: Base-Base interactions energy: -1016.829 where: short stacking energy: -465.039 Base-Backbone interact. energy: -0.781 local terms energy: -467.748380 where: bonds (distance) C4'-P energy: -94.191 bonds (distance) P-C4' energy: -79.494 flat angles C4'-P-C4' energy: -100.437 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -125.050 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1403.773539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.773539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.612147 (E_RNA) where: Base-Base interactions energy: -974.693 where: short stacking energy: -429.574 Base-Backbone interact. energy: -2.131 local terms energy: -428.788327 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -92.227 flat angles P-C4'-P energy: -61.866 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1371.645611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.645611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.343749 (E_RNA) where: Base-Base interactions energy: -939.655 where: short stacking energy: -399.140 Base-Backbone interact. energy: -1.479 local terms energy: -435.209823 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -86.235 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -69.163 tors. eta vs tors. theta energy: -114.615 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1314.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.770237 (E_RNA) where: Base-Base interactions energy: -889.688 where: short stacking energy: -400.990 Base-Backbone interact. energy: 4.783 local terms energy: -431.865604 where: bonds (distance) C4'-P energy: -83.003 bonds (distance) P-C4' energy: -86.564 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1243.983880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.983880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.240567 (E_RNA) where: Base-Base interactions energy: -858.922 where: short stacking energy: -360.449 Base-Backbone interact. energy: -2.063 local terms energy: -384.255648 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -96.951 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1138.982908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.982908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.410726 (E_RNA) where: Base-Base interactions energy: -784.632 where: short stacking energy: -309.050 Base-Backbone interact. energy: -3.306 local terms energy: -354.472708 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -81.159 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1142.358872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.358872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.668969 (E_RNA) where: Base-Base interactions energy: -805.832 where: short stacking energy: -327.561 Base-Backbone interact. energy: -0.895 local terms energy: -336.941316 where: bonds (distance) C4'-P energy: -77.296 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1129.335293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.335293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.936821 (E_RNA) where: Base-Base interactions energy: -778.425 where: short stacking energy: -333.518 Base-Backbone interact. energy: 5.734 local terms energy: -359.246048 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -87.889 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1577.906379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.906379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.011972 (E_RNA) where: Base-Base interactions energy: -1086.439 where: short stacking energy: -486.568 Base-Backbone interact. energy: -0.604 local terms energy: -491.968588 where: bonds (distance) C4'-P energy: -89.514 bonds (distance) P-C4' energy: -99.566 flat angles C4'-P-C4' energy: -94.433 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -142.344 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1534.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.652688 (E_RNA) where: Base-Base interactions energy: -1051.426 where: short stacking energy: -467.050 Base-Backbone interact. energy: -2.213 local terms energy: -483.014032 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -90.670 flat angles C4'-P-C4' energy: -110.244 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -143.631 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1492.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.080000 (E_RNA) where: Base-Base interactions energy: -1034.337 where: short stacking energy: -448.745 Base-Backbone interact. energy: -2.216 local terms energy: -458.526578 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -88.988 flat angles C4'-P-C4' energy: -95.408 flat angles P-C4'-P energy: -63.670 tors. eta vs tors. theta energy: -126.227 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1411.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.828874 (E_RNA) where: Base-Base interactions energy: -968.362 where: short stacking energy: -430.312 Base-Backbone interact. energy: -0.820 local terms energy: -444.647302 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -85.222 flat angles C4'-P-C4' energy: -93.566 flat angles P-C4'-P energy: -62.329 tors. eta vs tors. theta energy: -121.080 Dist. restrs. and SS energy: 1.869 (S_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: 58 Temperature: 1.100000 Total energy: -1354.629795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.629795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.007680 (E_RNA) where: Base-Base interactions energy: -944.679 where: short stacking energy: -409.177 Base-Backbone interact. energy: -0.684 local terms energy: -413.645089 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -93.501 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -109.621 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1295.020196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.020196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.280149 (E_RNA) where: Base-Base interactions energy: -873.267 where: short stacking energy: -387.053 Base-Backbone interact. energy: 1.327 local terms energy: -424.340777 where: bonds (distance) C4'-P energy: -81.988 bonds (distance) P-C4' energy: -87.855 flat angles C4'-P-C4' energy: -91.741 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -102.474 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1245.445134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.445134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.100083 (E_RNA) where: Base-Base interactions energy: -854.058 where: short stacking energy: -386.755 Base-Backbone interact. energy: -2.250 local terms energy: -390.791272 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -99.083 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1156.457335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.457335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.938249 (E_RNA) where: Base-Base interactions energy: -803.434 where: short stacking energy: -335.270 Base-Backbone interact. energy: 11.772 local terms energy: -365.276722 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -75.641 flat angles C4'-P-C4' energy: -83.979 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1132.397683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.664113 (E_RNA) where: Base-Base interactions energy: -761.793 where: short stacking energy: -304.357 Base-Backbone interact. energy: -0.102 local terms energy: -371.769102 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -79.427 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1129.135627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.135627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.267273 (E_RNA) where: Base-Base interactions energy: -776.096 where: short stacking energy: -314.974 Base-Backbone interact. energy: 1.320 local terms energy: -356.491411 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -73.629 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1573.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.315823 (E_RNA) where: Base-Base interactions energy: -1075.900 where: short stacking energy: -476.692 Base-Backbone interact. energy: -1.355 local terms energy: -498.060840 where: bonds (distance) C4'-P energy: -94.687 bonds (distance) P-C4' energy: -91.048 flat angles C4'-P-C4' energy: -103.891 flat angles P-C4'-P energy: -71.462 tors. eta vs tors. theta energy: -136.974 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1503.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.030951 (E_RNA) where: Base-Base interactions energy: -1035.189 where: short stacking energy: -456.065 Base-Backbone interact. energy: -1.260 local terms energy: -467.581507 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -87.371 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -132.120 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1479.307360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.307360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.208537 (E_RNA) where: Base-Base interactions energy: -1021.280 where: short stacking energy: -446.837 Base-Backbone interact. energy: -1.941 local terms energy: -456.987431 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -79.751 flat angles C4'-P-C4' energy: -105.470 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -128.425 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1418.589808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.589808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.951393 (E_RNA) where: Base-Base interactions energy: -959.550 where: short stacking energy: -416.123 Base-Backbone interact. energy: -0.609 local terms energy: -462.792706 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -93.393 flat angles C4'-P-C4' energy: -98.417 flat angles P-C4'-P energy: -67.550 tors. eta vs tors. theta energy: -119.097 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1336.643642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.748958 (E_RNA) where: Base-Base interactions energy: -937.261 where: short stacking energy: -403.707 Base-Backbone interact. energy: -0.672 local terms energy: -403.815517 where: bonds (distance) C4'-P energy: -77.212 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -109.827 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1234.985940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.985940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.234678 (E_RNA) where: Base-Base interactions energy: -849.159 where: short stacking energy: -362.873 Base-Backbone interact. energy: -1.838 local terms energy: -386.237813 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -89.727 flat angles P-C4'-P energy: -60.851 tors. eta vs tors. theta energy: -89.819 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1233.200452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.200452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.424463 (E_RNA) where: Base-Base interactions energy: -844.923 where: short stacking energy: -338.314 Base-Backbone interact. energy: -0.101 local terms energy: -389.400460 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1155.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.036799 (E_RNA) where: Base-Base interactions energy: -803.844 where: short stacking energy: -339.861 Base-Backbone interact. energy: -0.611 local terms energy: -353.581721 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -76.346 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1120.000869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.000869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.191344 (E_RNA) where: Base-Base interactions energy: -768.305 where: short stacking energy: -300.362 Base-Backbone interact. energy: -0.368 local terms energy: -354.518060 where: bonds (distance) C4'-P energy: -86.932 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1097.679961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.679961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.022764 (E_RNA) where: Base-Base interactions energy: -779.162 where: short stacking energy: -318.470 Base-Backbone interact. energy: -0.931 local terms energy: -319.930391 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1538.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.589565 (E_RNA) where: Base-Base interactions energy: -1047.678 where: short stacking energy: -459.065 Base-Backbone interact. energy: -0.993 local terms energy: -490.919204 where: bonds (distance) C4'-P energy: -94.226 bonds (distance) P-C4' energy: -98.509 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -132.585 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1546.539516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.539516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.834578 (E_RNA) where: Base-Base interactions energy: -1077.369 where: short stacking energy: -458.862 Base-Backbone interact. energy: -1.176 local terms energy: -470.290056 where: bonds (distance) C4'-P energy: -84.981 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -96.016 flat angles P-C4'-P energy: -63.114 tors. eta vs tors. theta energy: -131.704 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1477.437420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.437420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.969920 (E_RNA) where: Base-Base interactions energy: -996.163 where: short stacking energy: -438.838 Base-Backbone interact. energy: -1.643 local terms energy: -481.164636 where: bonds (distance) C4'-P energy: -91.966 bonds (distance) P-C4' energy: -86.349 flat angles C4'-P-C4' energy: -102.266 flat angles P-C4'-P energy: -69.170 tors. eta vs tors. theta energy: -131.413 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1426.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.414834 (E_RNA) where: Base-Base interactions energy: -983.931 where: short stacking energy: -438.364 Base-Backbone interact. energy: -0.975 local terms energy: -442.508367 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -96.142 flat angles C4'-P-C4' energy: -103.665 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -112.065 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1328.473682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.473682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.449212 (E_RNA) where: Base-Base interactions energy: -895.102 where: short stacking energy: -399.428 Base-Backbone interact. energy: -1.167 local terms energy: -437.180205 where: bonds (distance) C4'-P energy: -80.403 bonds (distance) P-C4' energy: -84.061 flat angles C4'-P-C4' energy: -92.759 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1270.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.599787 (E_RNA) where: Base-Base interactions energy: -883.407 where: short stacking energy: -358.442 Base-Backbone interact. energy: -1.716 local terms energy: -389.476998 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1188.683368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.683368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.103842 (E_RNA) where: Base-Base interactions energy: -802.928 where: short stacking energy: -360.606 Base-Backbone interact. energy: 0.220 local terms energy: -389.395644 where: bonds (distance) C4'-P energy: -79.812 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -88.606 flat angles P-C4'-P energy: -62.460 tors. eta vs tors. theta energy: -88.446 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1174.302105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.302105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.961962 (E_RNA) where: Base-Base interactions energy: -801.933 where: short stacking energy: -323.693 Base-Backbone interact. energy: -1.039 local terms energy: -372.989316 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -83.443 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -85.412 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1121.793061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.793061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.370677 (E_RNA) where: Base-Base interactions energy: -759.024 where: short stacking energy: -302.597 Base-Backbone interact. energy: 2.699 local terms energy: -366.045196 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -82.882 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1113.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.555466 (E_RNA) where: Base-Base interactions energy: -774.631 where: short stacking energy: -312.146 Base-Backbone interact. energy: 1.423 local terms energy: -342.347660 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1533.019808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.019808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.476957 (E_RNA) where: Base-Base interactions energy: -1049.247 where: short stacking energy: -463.194 Base-Backbone interact. energy: -0.537 local terms energy: -485.692818 where: bonds (distance) C4'-P energy: -92.615 bonds (distance) P-C4' energy: -96.072 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1545.160804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.160804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.114960 (E_RNA) where: Base-Base interactions energy: -1049.257 where: short stacking energy: -467.254 Base-Backbone interact. energy: -0.201 local terms energy: -497.656424 where: bonds (distance) C4'-P energy: -90.689 bonds (distance) P-C4' energy: -99.167 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -138.359 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1467.077487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.077487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.433133 (E_RNA) where: Base-Base interactions energy: -981.452 where: short stacking energy: -442.697 Base-Backbone interact. energy: -1.946 local terms energy: -485.035512 where: bonds (distance) C4'-P energy: -82.928 bonds (distance) P-C4' energy: -97.117 flat angles C4'-P-C4' energy: -101.595 flat angles P-C4'-P energy: -78.250 tors. eta vs tors. theta energy: -125.146 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1435.079201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.079201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.385286 (E_RNA) where: Base-Base interactions energy: -995.427 where: short stacking energy: -429.351 Base-Backbone interact. energy: -0.642 local terms energy: -444.316153 where: bonds (distance) C4'-P energy: -82.522 bonds (distance) P-C4' energy: -80.716 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -58.358 tors. eta vs tors. theta energy: -129.961 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1357.083396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.083396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.916176 (E_RNA) where: Base-Base interactions energy: -927.478 where: short stacking energy: -398.323 Base-Backbone interact. energy: -0.865 local terms energy: -429.573323 where: bonds (distance) C4'-P energy: -84.917 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -90.226 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -106.919 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1289.509888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.509888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.471566 (E_RNA) where: Base-Base interactions energy: -895.132 where: short stacking energy: -383.053 Base-Backbone interact. energy: -0.975 local terms energy: -395.365162 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -101.605 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1216.337651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.337651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.311882 (E_RNA) where: Base-Base interactions energy: -819.473 where: short stacking energy: -347.758 Base-Backbone interact. energy: -0.597 local terms energy: -398.241646 where: bonds (distance) C4'-P energy: -79.490 bonds (distance) P-C4' energy: -81.520 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -96.136 Dist. restrs. and SS energy: 1.974 (S_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: 61 Temperature: 1.250000 Total energy: -1182.493910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.493910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.809014 (E_RNA) where: Base-Base interactions energy: -836.063 where: short stacking energy: -364.500 Base-Backbone interact. energy: -1.134 local terms energy: -346.612388 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -75.850 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1090.505731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.505731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.956175 (E_RNA) where: Base-Base interactions energy: -752.107 where: short stacking energy: -316.852 Base-Backbone interact. energy: 0.078 local terms energy: -339.927170 where: bonds (distance) C4'-P energy: -76.240 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1099.188852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.188852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.964452 (E_RNA) where: Base-Base interactions energy: -761.374 where: short stacking energy: -321.465 Base-Backbone interact. energy: 2.210 local terms energy: -340.800982 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -83.048 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1563.374754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.374754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.817872 (E_RNA) where: Base-Base interactions energy: -1071.621 where: short stacking energy: -478.554 Base-Backbone interact. energy: 1.159 local terms energy: -494.355918 where: bonds (distance) C4'-P energy: -91.623 bonds (distance) P-C4' energy: -89.574 flat angles C4'-P-C4' energy: -110.492 flat angles P-C4'-P energy: -63.231 tors. eta vs tors. theta energy: -139.436 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1480.835897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.835897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.871402 (E_RNA) where: Base-Base interactions energy: -1009.079 where: short stacking energy: -431.979 Base-Backbone interact. energy: -1.014 local terms energy: -471.778136 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -91.493 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -74.728 tors. eta vs tors. theta energy: -123.272 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1452.552639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.552639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.376485 (E_RNA) where: Base-Base interactions energy: -982.263 where: short stacking energy: -454.178 Base-Backbone interact. energy: 0.762 local terms energy: -475.876215 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -91.769 flat angles C4'-P-C4' energy: -101.193 flat angles P-C4'-P energy: -67.971 tors. eta vs tors. theta energy: -118.557 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1409.720873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.720873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.885393 (E_RNA) where: Base-Base interactions energy: -962.996 where: short stacking energy: -423.104 Base-Backbone interact. energy: -1.820 local terms energy: -446.069463 where: bonds (distance) C4'-P energy: -81.163 bonds (distance) P-C4' energy: -93.819 flat angles C4'-P-C4' energy: -100.283 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -110.504 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1328.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.392347 (E_RNA) where: Base-Base interactions energy: -898.039 where: short stacking energy: -395.674 Base-Backbone interact. energy: -2.231 local terms energy: -429.122062 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -86.693 flat angles C4'-P-C4' energy: -96.218 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1263.913261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.913261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.990777 (E_RNA) where: Base-Base interactions energy: -858.037 where: short stacking energy: -393.321 Base-Backbone interact. energy: 0.759 local terms energy: -407.713359 where: bonds (distance) C4'-P energy: -74.386 bonds (distance) P-C4' energy: -78.610 flat angles C4'-P-C4' energy: -89.068 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -107.283 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1203.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.996517 (E_RNA) where: Base-Base interactions energy: -824.834 where: short stacking energy: -346.032 Base-Backbone interact. energy: -1.497 local terms energy: -379.664916 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -88.099 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: 2.010 (S_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: 62 Temperature: 1.250000 Total energy: -1170.297854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.297854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.067280 (E_RNA) where: Base-Base interactions energy: -792.236 where: short stacking energy: -317.383 Base-Backbone interact. energy: -1.671 local terms energy: -378.159475 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -83.867 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -82.683 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1135.132133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.132133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.581475 (E_RNA) where: Base-Base interactions energy: -766.631 where: short stacking energy: -313.971 Base-Backbone interact. energy: -1.483 local terms energy: -370.467498 where: bonds (distance) C4'-P energy: -77.477 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1083.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.500876 (E_RNA) where: Base-Base interactions energy: -725.484 where: short stacking energy: -294.991 Base-Backbone interact. energy: -1.148 local terms energy: -360.869003 where: bonds (distance) C4'-P energy: -78.708 bonds (distance) P-C4' energy: -84.175 flat angles C4'-P-C4' energy: -85.261 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 3.743 (S_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: 63 Temperature: 0.900000 Total energy: -1562.507077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.507077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.716508 (E_RNA) where: Base-Base interactions energy: -1081.905 where: short stacking energy: -485.433 Base-Backbone interact. energy: 0.078 local terms energy: -482.889094 where: bonds (distance) C4'-P energy: -80.864 bonds (distance) P-C4' energy: -85.091 flat angles C4'-P-C4' energy: -102.507 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -144.608 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1481.928720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.928720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.869670 (E_RNA) where: Base-Base interactions energy: -994.131 where: short stacking energy: -472.321 Base-Backbone interact. energy: -1.085 local terms energy: -491.653465 where: bonds (distance) C4'-P energy: -99.963 bonds (distance) P-C4' energy: -89.997 flat angles C4'-P-C4' energy: -102.293 flat angles P-C4'-P energy: -73.293 tors. eta vs tors. theta energy: -126.109 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1434.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.474528 (E_RNA) where: Base-Base interactions energy: -984.945 where: short stacking energy: -449.391 Base-Backbone interact. energy: -2.000 local terms energy: -448.529570 where: bonds (distance) C4'-P energy: -83.443 bonds (distance) P-C4' energy: -86.987 flat angles C4'-P-C4' energy: -94.479 flat angles P-C4'-P energy: -65.289 tors. eta vs tors. theta energy: -118.331 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1402.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.383279 (E_RNA) where: Base-Base interactions energy: -962.555 where: short stacking energy: -410.269 Base-Backbone interact. energy: -1.090 local terms energy: -440.738150 where: bonds (distance) C4'-P energy: -87.094 bonds (distance) P-C4' energy: -78.920 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -64.676 tors. eta vs tors. theta energy: -116.789 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1330.409195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.896823 (E_RNA) where: Base-Base interactions energy: -917.945 where: short stacking energy: -383.619 Base-Backbone interact. energy: -1.651 local terms energy: -412.300781 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -89.859 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -105.149 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1290.201619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.201619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.914051 (E_RNA) where: Base-Base interactions energy: -873.866 where: short stacking energy: -363.828 Base-Backbone interact. energy: 2.151 local terms energy: -420.199509 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -84.313 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1230.644555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.644555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.511517 (E_RNA) where: Base-Base interactions energy: -863.317 where: short stacking energy: -370.991 Base-Backbone interact. energy: -3.626 local terms energy: -365.569246 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: 1.867 (S_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: 63 Temperature: 1.250000 Total energy: -1194.347093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.347093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.006111 (E_RNA) where: Base-Base interactions energy: -830.169 where: short stacking energy: -337.673 Base-Backbone interact. energy: 0.006 local terms energy: -368.843480 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -87.834 flat angles C4'-P-C4' energy: -81.641 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -79.017 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1175.578703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.578703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.841084 (E_RNA) where: Base-Base interactions energy: -786.586 where: short stacking energy: -333.287 Base-Backbone interact. energy: -1.193 local terms energy: -389.061710 where: bonds (distance) C4'-P energy: -86.586 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1052.104804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.104804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.142833 (E_RNA) where: Base-Base interactions energy: -739.139 where: short stacking energy: -290.679 Base-Backbone interact. energy: 2.883 local terms energy: -318.886281 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1563.842332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.842332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.242484 (E_RNA) where: Base-Base interactions energy: -1062.595 where: short stacking energy: -468.349 Base-Backbone interact. energy: -0.683 local terms energy: -501.964790 where: bonds (distance) C4'-P energy: -94.531 bonds (distance) P-C4' energy: -91.045 flat angles C4'-P-C4' energy: -107.621 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -140.063 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1474.103372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.103372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.842442 (E_RNA) where: Base-Base interactions energy: -989.371 where: short stacking energy: -430.104 Base-Backbone interact. energy: 2.407 local terms energy: -491.878914 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -100.184 flat angles C4'-P-C4' energy: -98.282 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -118.765 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1470.032105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.032105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.181203 (E_RNA) where: Base-Base interactions energy: -1021.059 where: short stacking energy: -438.036 Base-Backbone interact. energy: -1.622 local terms energy: -448.500035 where: bonds (distance) C4'-P energy: -94.450 bonds (distance) P-C4' energy: -81.076 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -113.682 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1393.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.227478 (E_RNA) where: Base-Base interactions energy: -941.772 where: short stacking energy: -387.271 Base-Backbone interact. energy: -1.726 local terms energy: -450.728998 where: bonds (distance) C4'-P energy: -88.449 bonds (distance) P-C4' energy: -95.624 flat angles C4'-P-C4' energy: -93.383 flat angles P-C4'-P energy: -59.645 tors. eta vs tors. theta energy: -113.627 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1310.589051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.589051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.013847 (E_RNA) where: Base-Base interactions energy: -895.463 where: short stacking energy: -392.727 Base-Backbone interact. energy: -0.054 local terms energy: -417.496857 where: bonds (distance) C4'-P energy: -88.524 bonds (distance) P-C4' energy: -77.620 flat angles C4'-P-C4' energy: -92.021 flat angles P-C4'-P energy: -61.162 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1326.515011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.831905 (E_RNA) where: Base-Base interactions energy: -920.069 where: short stacking energy: -389.521 Base-Backbone interact. energy: -0.487 local terms energy: -407.276128 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -74.007 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -60.000 tors. eta vs tors. theta energy: -111.977 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1274.905759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.905759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.132430 (E_RNA) where: Base-Base interactions energy: -862.002 where: short stacking energy: -377.171 Base-Backbone interact. energy: 0.027 local terms energy: -414.157056 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1147.667053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.667053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.933293 (E_RNA) where: Base-Base interactions energy: -776.697 where: short stacking energy: -327.461 Base-Backbone interact. energy: -0.153 local terms energy: -374.083037 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1158.286909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.286909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.276284 (E_RNA) where: Base-Base interactions energy: -804.623 where: short stacking energy: -317.664 Base-Backbone interact. energy: 4.742 local terms energy: -359.395465 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1102.757721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.757721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.005183 (E_RNA) where: Base-Base interactions energy: -745.507 where: short stacking energy: -311.313 Base-Backbone interact. energy: -2.465 local terms energy: -357.033168 where: bonds (distance) C4'-P energy: -80.947 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -87.471 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1565.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.484089 (E_RNA) where: Base-Base interactions energy: -1047.447 where: short stacking energy: -454.909 Base-Backbone interact. energy: -1.722 local terms energy: -518.315224 where: bonds (distance) C4'-P energy: -96.899 bonds (distance) P-C4' energy: -99.995 flat angles C4'-P-C4' energy: -104.422 flat angles P-C4'-P energy: -79.016 tors. eta vs tors. theta energy: -137.984 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1490.299926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.299926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.554841 (E_RNA) where: Base-Base interactions energy: -1013.724 where: short stacking energy: -445.757 Base-Backbone interact. energy: -0.958 local terms energy: -479.873600 where: bonds (distance) C4'-P energy: -90.087 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -103.626 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -135.599 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1444.777193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.777193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.845925 (E_RNA) where: Base-Base interactions energy: -991.614 where: short stacking energy: -429.132 Base-Backbone interact. energy: -1.722 local terms energy: -454.510416 where: bonds (distance) C4'-P energy: -94.289 bonds (distance) P-C4' energy: -82.665 flat angles C4'-P-C4' energy: -104.244 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -114.192 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1408.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.208287 (E_RNA) where: Base-Base interactions energy: -976.778 where: short stacking energy: -421.276 Base-Backbone interact. energy: 1.288 local terms energy: -435.717711 where: bonds (distance) C4'-P energy: -88.169 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -94.993 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -115.219 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1294.574575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.574575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.267487 (E_RNA) where: Base-Base interactions energy: -875.176 where: short stacking energy: -381.581 Base-Backbone interact. energy: -0.973 local terms energy: -420.118441 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -106.157 Dist. restrs. and SS energy: 1.693 (S_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: 65 Temperature: 1.150000 Total energy: -1284.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.992247 (E_RNA) where: Base-Base interactions energy: -890.664 where: short stacking energy: -389.501 Base-Backbone interact. energy: -0.718 local terms energy: -393.610576 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -76.336 flat angles C4'-P-C4' energy: -91.251 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1284.327653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.327653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.542200 (E_RNA) where: Base-Base interactions energy: -898.964 where: short stacking energy: -384.058 Base-Backbone interact. energy: -0.775 local terms energy: -386.802889 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -77.953 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -107.073 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1185.234311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.234311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.757280 (E_RNA) where: Base-Base interactions energy: -811.177 where: short stacking energy: -340.159 Base-Backbone interact. energy: -0.015 local terms energy: -377.565133 where: bonds (distance) C4'-P energy: -80.511 bonds (distance) P-C4' energy: -78.905 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -93.610 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1132.080225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.080225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.877961 (E_RNA) where: Base-Base interactions energy: -769.218 where: short stacking energy: -324.129 Base-Backbone interact. energy: 1.821 local terms energy: -366.481141 where: bonds (distance) C4'-P energy: -71.756 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -89.517 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1078.376928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.376928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.347998 (E_RNA) where: Base-Base interactions energy: -751.232 where: short stacking energy: -319.573 Base-Backbone interact. energy: -0.947 local terms energy: -332.169032 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -71.680 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -75.305 Dist. restrs. and SS energy: 5.971 (S_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: 66 Temperature: 0.900000 Total energy: -1573.791586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.791586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.209333 (E_RNA) where: Base-Base interactions energy: -1068.174 where: short stacking energy: -476.345 Base-Backbone interact. energy: -2.169 local terms energy: -504.865625 where: bonds (distance) C4'-P energy: -93.421 bonds (distance) P-C4' energy: -98.019 flat angles C4'-P-C4' energy: -98.995 flat angles P-C4'-P energy: -78.200 tors. eta vs tors. theta energy: -136.230 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1473.128013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.866401 (E_RNA) where: Base-Base interactions energy: -999.872 where: short stacking energy: -456.703 Base-Backbone interact. energy: -2.102 local terms energy: -475.892226 where: bonds (distance) C4'-P energy: -95.271 bonds (distance) P-C4' energy: -82.146 flat angles C4'-P-C4' energy: -98.016 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -131.862 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1443.822229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.822229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.727633 (E_RNA) where: Base-Base interactions energy: -990.845 where: short stacking energy: -425.579 Base-Backbone interact. energy: -1.790 local terms energy: -453.092632 where: bonds (distance) C4'-P energy: -79.898 bonds (distance) P-C4' energy: -84.797 flat angles C4'-P-C4' energy: -105.047 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -123.825 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1418.223937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.515311 (E_RNA) where: Base-Base interactions energy: -975.348 where: short stacking energy: -420.982 Base-Backbone interact. energy: 1.686 local terms energy: -445.853839 where: bonds (distance) C4'-P energy: -85.629 bonds (distance) P-C4' energy: -88.760 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -119.300 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1309.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.037615 (E_RNA) where: Base-Base interactions energy: -900.098 where: short stacking energy: -387.877 Base-Backbone interact. energy: -0.227 local terms energy: -409.712618 where: bonds (distance) C4'-P energy: -95.317 bonds (distance) P-C4' energy: -86.964 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -89.335 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1242.193764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.193764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.602975 (E_RNA) where: Base-Base interactions energy: -870.066 where: short stacking energy: -369.312 Base-Backbone interact. energy: -0.892 local terms energy: -372.644819 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -88.753 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1291.780745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.780745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.354481 (E_RNA) where: Base-Base interactions energy: -909.575 where: short stacking energy: -376.411 Base-Backbone interact. energy: 1.141 local terms energy: -384.920923 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -99.782 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -98.585 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1192.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.658362 (E_RNA) where: Base-Base interactions energy: -824.925 where: short stacking energy: -345.452 Base-Backbone interact. energy: -1.791 local terms energy: -367.942058 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -97.063 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1144.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.183121 (E_RNA) where: Base-Base interactions energy: -801.613 where: short stacking energy: -333.495 Base-Backbone interact. energy: -1.161 local terms energy: -343.409197 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -82.348 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1070.456650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.456650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.235581 (E_RNA) where: Base-Base interactions energy: -727.808 where: short stacking energy: -311.826 Base-Backbone interact. energy: -1.790 local terms energy: -342.637890 where: bonds (distance) C4'-P energy: -84.422 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1569.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.252546 (E_RNA) where: Base-Base interactions energy: -1057.940 where: short stacking energy: -506.071 Base-Backbone interact. energy: -2.220 local terms energy: -510.092009 where: bonds (distance) C4'-P energy: -99.565 bonds (distance) P-C4' energy: -92.590 flat angles C4'-P-C4' energy: -106.928 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -137.216 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1480.844903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.844903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.323211 (E_RNA) where: Base-Base interactions energy: -1001.964 where: short stacking energy: -435.307 Base-Backbone interact. energy: -0.564 local terms energy: -480.794980 where: bonds (distance) C4'-P energy: -97.070 bonds (distance) P-C4' energy: -97.858 flat angles C4'-P-C4' energy: -98.842 flat angles P-C4'-P energy: -71.056 tors. eta vs tors. theta energy: -115.970 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1458.874068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.874068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.089598 (E_RNA) where: Base-Base interactions energy: -994.843 where: short stacking energy: -446.952 Base-Backbone interact. energy: 0.628 local terms energy: -467.875318 where: bonds (distance) C4'-P energy: -90.125 bonds (distance) P-C4' energy: -83.116 flat angles C4'-P-C4' energy: -103.071 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: -133.671 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1407.608876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.608876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.569826 (E_RNA) where: Base-Base interactions energy: -961.317 where: short stacking energy: -429.989 Base-Backbone interact. energy: -1.503 local terms energy: -445.749668 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -92.723 flat angles C4'-P-C4' energy: -99.807 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -117.364 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1327.658717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.658717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.682777 (E_RNA) where: Base-Base interactions energy: -915.932 where: short stacking energy: -408.484 Base-Backbone interact. energy: -1.069 local terms energy: -412.681880 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -87.238 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -111.404 Dist. restrs. and SS energy: 2.024 (S_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: 67 Temperature: 1.150000 Total energy: -1295.257847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.257847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.676502 (E_RNA) where: Base-Base interactions energy: -864.108 where: short stacking energy: -366.637 Base-Backbone interact. energy: -2.865 local terms energy: -430.703267 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -96.926 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -69.117 tors. eta vs tors. theta energy: -98.844 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1178.521195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.521195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.399846 (E_RNA) where: Base-Base interactions energy: -804.796 where: short stacking energy: -333.138 Base-Backbone interact. energy: -1.620 local terms energy: -373.983676 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1200.245991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.245991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.591014 (E_RNA) where: Base-Base interactions energy: -815.986 where: short stacking energy: -354.114 Base-Backbone interact. energy: -1.722 local terms energy: -386.883103 where: bonds (distance) C4'-P energy: -86.869 bonds (distance) P-C4' energy: -83.753 flat angles C4'-P-C4' energy: -85.942 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1188.731920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.731920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.427188 (E_RNA) where: Base-Base interactions energy: -823.772 where: short stacking energy: -349.983 Base-Backbone interact. energy: 0.111 local terms energy: -366.765921 where: bonds (distance) C4'-P energy: -70.709 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -93.689 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1080.518305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.518305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.966605 (E_RNA) where: Base-Base interactions energy: -750.484 where: short stacking energy: -308.703 Base-Backbone interact. energy: -2.207 local terms energy: -330.275828 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1564.544685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.544685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.477382 (E_RNA) where: Base-Base interactions energy: -1052.512 where: short stacking energy: -450.240 Base-Backbone interact. energy: -1.657 local terms energy: -512.308286 where: bonds (distance) C4'-P energy: -98.499 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -104.140 flat angles P-C4'-P energy: -74.363 tors. eta vs tors. theta energy: -143.477 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1488.137441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.137441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.707661 (E_RNA) where: Base-Base interactions energy: -1019.772 where: short stacking energy: -435.794 Base-Backbone interact. energy: -0.387 local terms energy: -468.549352 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -93.227 flat angles C4'-P-C4' energy: -103.196 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -121.077 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1456.784727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.784727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.565389 (E_RNA) where: Base-Base interactions energy: -977.212 where: short stacking energy: -440.864 Base-Backbone interact. energy: -0.694 local terms energy: -483.659233 where: bonds (distance) C4'-P energy: -88.865 bonds (distance) P-C4' energy: -95.492 flat angles C4'-P-C4' energy: -101.745 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -127.741 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1462.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.873154 (E_RNA) where: Base-Base interactions energy: -1007.596 where: short stacking energy: -446.746 Base-Backbone interact. energy: -0.322 local terms energy: -456.954936 where: bonds (distance) C4'-P energy: -80.759 bonds (distance) P-C4' energy: -99.790 flat angles C4'-P-C4' energy: -90.786 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -120.274 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1355.031312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.031312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.062128 (E_RNA) where: Base-Base interactions energy: -930.805 where: short stacking energy: -382.119 Base-Backbone interact. energy: -0.421 local terms energy: -425.835845 where: bonds (distance) C4'-P energy: -81.540 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -110.646 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1226.181052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.181052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.932867 (E_RNA) where: Base-Base interactions energy: -832.223 where: short stacking energy: -353.324 Base-Backbone interact. energy: 0.785 local terms energy: -396.495025 where: bonds (distance) C4'-P energy: -82.420 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1245.505893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.505893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.294559 (E_RNA) where: Base-Base interactions energy: -832.736 where: short stacking energy: -371.913 Base-Backbone interact. energy: -0.605 local terms energy: -413.952689 where: bonds (distance) C4'-P energy: -92.643 bonds (distance) P-C4' energy: -84.707 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -94.738 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1134.660643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.660643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.213679 (E_RNA) where: Base-Base interactions energy: -742.466 where: short stacking energy: -309.994 Base-Backbone interact. energy: -1.039 local terms energy: -392.708406 where: bonds (distance) C4'-P energy: -87.146 bonds (distance) P-C4' energy: -98.069 flat angles C4'-P-C4' energy: -79.835 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1160.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.457502 (E_RNA) where: Base-Base interactions energy: -804.782 where: short stacking energy: -336.591 Base-Backbone interact. energy: -0.264 local terms energy: -358.411436 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -90.080 flat angles C4'-P-C4' energy: -71.758 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1075.323880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.091918 (E_RNA) where: Base-Base interactions energy: -736.384 where: short stacking energy: -299.241 Base-Backbone interact. energy: -1.864 local terms energy: -338.844297 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1566.906205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.906205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.600980 (E_RNA) where: Base-Base interactions energy: -1062.044 where: short stacking energy: -479.532 Base-Backbone interact. energy: -1.419 local terms energy: -505.137731 where: bonds (distance) C4'-P energy: -89.798 bonds (distance) P-C4' energy: -95.729 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -139.535 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1488.034659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.034659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.662387 (E_RNA) where: Base-Base interactions energy: -1002.363 where: short stacking energy: -441.463 Base-Backbone interact. energy: -1.135 local terms energy: -489.164723 where: bonds (distance) C4'-P energy: -85.023 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -101.836 flat angles P-C4'-P energy: -65.055 tors. eta vs tors. theta energy: -134.939 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1445.013014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.013014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.095122 (E_RNA) where: Base-Base interactions energy: -990.901 where: short stacking energy: -432.404 Base-Backbone interact. energy: -1.803 local terms energy: -453.391002 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -101.228 flat angles C4'-P-C4' energy: -94.034 flat angles P-C4'-P energy: -65.426 tors. eta vs tors. theta energy: -118.315 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1401.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.331082 (E_RNA) where: Base-Base interactions energy: -955.666 where: short stacking energy: -400.710 Base-Backbone interact. energy: -1.347 local terms energy: -445.318948 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -78.116 flat angles C4'-P-C4' energy: -88.251 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -122.237 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1327.139565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.139565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.987283 (E_RNA) where: Base-Base interactions energy: -908.815 where: short stacking energy: -389.841 Base-Backbone interact. energy: -0.561 local terms energy: -418.610806 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -84.111 flat angles C4'-P-C4' energy: -96.378 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -109.352 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1299.858890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.858890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.756784 (E_RNA) where: Base-Base interactions energy: -899.189 where: short stacking energy: -380.375 Base-Backbone interact. energy: -0.850 local terms energy: -400.717911 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -85.708 flat angles C4'-P-C4' energy: -95.211 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -95.589 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1229.303965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.303965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.185474 (E_RNA) where: Base-Base interactions energy: -839.422 where: short stacking energy: -380.186 Base-Backbone interact. energy: 0.256 local terms energy: -392.019621 where: bonds (distance) C4'-P energy: -82.598 bonds (distance) P-C4' energy: -76.653 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -100.042 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1189.145588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.145588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.267072 (E_RNA) where: Base-Base interactions energy: -827.501 where: short stacking energy: -366.877 Base-Backbone interact. energy: -0.744 local terms energy: -363.021905 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -84.020 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1136.813803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.813803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.253862 (E_RNA) where: Base-Base interactions energy: -777.713 where: short stacking energy: -323.356 Base-Backbone interact. energy: -1.674 local terms energy: -358.866507 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -85.842 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1048.110335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.110335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.375038 (E_RNA) where: Base-Base interactions energy: -736.040 where: short stacking energy: -296.786 Base-Backbone interact. energy: -0.954 local terms energy: -313.380812 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 2.265 (S_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: 70 Temperature: 0.900000 Total energy: -1538.234908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.234908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.115586 (E_RNA) where: Base-Base interactions energy: -1051.299 where: short stacking energy: -472.397 Base-Backbone interact. energy: -1.055 local terms energy: -490.761242 where: bonds (distance) C4'-P energy: -80.980 bonds (distance) P-C4' energy: -97.673 flat angles C4'-P-C4' energy: -97.673 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -146.823 Dist. restrs. and SS energy: 4.881 (S_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: 70 Temperature: 0.950000 Total energy: -1549.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.771877 (E_RNA) where: Base-Base interactions energy: -1057.342 where: short stacking energy: -481.188 Base-Backbone interact. energy: -0.430 local terms energy: -492.998979 where: bonds (distance) C4'-P energy: -76.528 bonds (distance) P-C4' energy: -87.145 flat angles C4'-P-C4' energy: -110.054 flat angles P-C4'-P energy: -71.578 tors. eta vs tors. theta energy: -147.694 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1439.130922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.130922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.854390 (E_RNA) where: Base-Base interactions energy: -986.861 where: short stacking energy: -429.629 Base-Backbone interact. energy: -0.905 local terms energy: -452.087723 where: bonds (distance) C4'-P energy: -85.262 bonds (distance) P-C4' energy: -95.354 flat angles C4'-P-C4' energy: -95.934 flat angles P-C4'-P energy: -60.581 tors. eta vs tors. theta energy: -114.956 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1441.126848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.126848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.815078 (E_RNA) where: Base-Base interactions energy: -991.197 where: short stacking energy: -425.612 Base-Backbone interact. energy: -1.703 local terms energy: -450.915421 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -118.243 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1296.983501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.983501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.180973 (E_RNA) where: Base-Base interactions energy: -878.893 where: short stacking energy: -383.392 Base-Backbone interact. energy: 3.675 local terms energy: -421.962785 where: bonds (distance) C4'-P energy: -86.182 bonds (distance) P-C4' energy: -93.538 flat angles C4'-P-C4' energy: -93.419 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -96.401 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1335.894205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.894205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.173023 (E_RNA) where: Base-Base interactions energy: -911.898 where: short stacking energy: -399.938 Base-Backbone interact. energy: 0.948 local terms energy: -426.222784 where: bonds (distance) C4'-P energy: -87.422 bonds (distance) P-C4' energy: -80.638 flat angles C4'-P-C4' energy: -88.187 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -105.025 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1242.097450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.097450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.757952 (E_RNA) where: Base-Base interactions energy: -851.857 where: short stacking energy: -364.185 Base-Backbone interact. energy: -0.227 local terms energy: -393.674340 where: bonds (distance) C4'-P energy: -79.590 bonds (distance) P-C4' energy: -86.602 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1153.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.759559 (E_RNA) where: Base-Base interactions energy: -807.733 where: short stacking energy: -342.887 Base-Backbone interact. energy: 0.556 local terms energy: -347.581806 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -89.202 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1118.169347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.169347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.810467 (E_RNA) where: Base-Base interactions energy: -786.481 where: short stacking energy: -311.270 Base-Backbone interact. energy: -1.518 local terms energy: -331.811732 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1057.939533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.939533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.304015 (E_RNA) where: Base-Base interactions energy: -735.148 where: short stacking energy: -322.774 Base-Backbone interact. energy: -1.032 local terms energy: -326.123943 where: bonds (distance) C4'-P energy: -78.498 bonds (distance) P-C4' energy: -74.166 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 4.364 (S_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: 71 Temperature: 0.900000 Total energy: -1526.274639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.274639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.311266 (E_RNA) where: Base-Base interactions energy: -1039.849 where: short stacking energy: -481.568 Base-Backbone interact. energy: 0.547 local terms energy: -492.009193 where: bonds (distance) C4'-P energy: -99.317 bonds (distance) P-C4' energy: -87.329 flat angles C4'-P-C4' energy: -103.971 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -134.329 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1552.009443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.009443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.274972 (E_RNA) where: Base-Base interactions energy: -1057.596 where: short stacking energy: -464.802 Base-Backbone interact. energy: -2.320 local terms energy: -495.358975 where: bonds (distance) C4'-P energy: -90.573 bonds (distance) P-C4' energy: -90.927 flat angles C4'-P-C4' energy: -94.398 flat angles P-C4'-P energy: -82.438 tors. eta vs tors. theta energy: -137.023 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1468.251097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.251097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.905602 (E_RNA) where: Base-Base interactions energy: -1030.119 where: short stacking energy: -462.771 Base-Backbone interact. energy: -0.600 local terms energy: -439.185924 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -93.640 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -139.218 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1402.383520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.383520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.555951 (E_RNA) where: Base-Base interactions energy: -962.841 where: short stacking energy: -423.813 Base-Backbone interact. energy: -0.167 local terms energy: -442.547843 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -100.003 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1284.111560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.111560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.042453 (E_RNA) where: Base-Base interactions energy: -868.863 where: short stacking energy: -382.079 Base-Backbone interact. energy: -1.399 local terms energy: -414.780638 where: bonds (distance) C4'-P energy: -77.757 bonds (distance) P-C4' energy: -81.426 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1348.388657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.388657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.990616 (E_RNA) where: Base-Base interactions energy: -914.263 where: short stacking energy: -404.097 Base-Backbone interact. energy: -1.260 local terms energy: -434.467685 where: bonds (distance) C4'-P energy: -76.813 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -92.326 flat angles P-C4'-P energy: -62.165 tors. eta vs tors. theta energy: -123.433 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1308.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.448788 (E_RNA) where: Base-Base interactions energy: -893.356 where: short stacking energy: -392.170 Base-Backbone interact. energy: -0.216 local terms energy: -417.876500 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -78.510 flat angles C4'-P-C4' energy: -95.257 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -113.092 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1146.643813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.219120 (E_RNA) where: Base-Base interactions energy: -772.672 where: short stacking energy: -324.277 Base-Backbone interact. energy: -0.399 local terms energy: -375.147866 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -96.616 flat angles C4'-P-C4' energy: -78.512 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1146.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.313447 (E_RNA) where: Base-Base interactions energy: -775.329 where: short stacking energy: -331.197 Base-Backbone interact. energy: 3.192 local terms energy: -378.176289 where: bonds (distance) C4'-P energy: -70.972 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -93.352 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -91.649 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1071.848515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.848515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.604276 (E_RNA) where: Base-Base interactions energy: -724.025 where: short stacking energy: -308.983 Base-Backbone interact. energy: -1.712 local terms energy: -347.867062 where: bonds (distance) C4'-P energy: -81.084 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1540.683916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.683916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.911169 (E_RNA) where: Base-Base interactions energy: -1048.635 where: short stacking energy: -497.881 Base-Backbone interact. energy: -0.261 local terms energy: -500.014489 where: bonds (distance) C4'-P energy: -100.490 bonds (distance) P-C4' energy: -73.081 flat angles C4'-P-C4' energy: -107.196 flat angles P-C4'-P energy: -74.179 tors. eta vs tors. theta energy: -145.068 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1513.598454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.598454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.631623 (E_RNA) where: Base-Base interactions energy: -1046.383 where: short stacking energy: -464.101 Base-Backbone interact. energy: -0.973 local terms energy: -468.275069 where: bonds (distance) C4'-P energy: -81.504 bonds (distance) P-C4' energy: -90.287 flat angles C4'-P-C4' energy: -99.913 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -132.266 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1460.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.552179 (E_RNA) where: Base-Base interactions energy: -1014.201 where: short stacking energy: -455.773 Base-Backbone interact. energy: -0.234 local terms energy: -448.116828 where: bonds (distance) C4'-P energy: -86.174 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -102.035 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1412.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.024305 (E_RNA) where: Base-Base interactions energy: -956.708 where: short stacking energy: -411.176 Base-Backbone interact. energy: 0.484 local terms energy: -457.800710 where: bonds (distance) C4'-P energy: -76.383 bonds (distance) P-C4' energy: -87.937 flat angles C4'-P-C4' energy: -104.704 flat angles P-C4'-P energy: -64.352 tors. eta vs tors. theta energy: -124.425 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1399.408562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.408562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.845106 (E_RNA) where: Base-Base interactions energy: -963.380 where: short stacking energy: -412.814 Base-Backbone interact. energy: -4.412 local terms energy: -434.053166 where: bonds (distance) C4'-P energy: -71.593 bonds (distance) P-C4' energy: -83.253 flat angles C4'-P-C4' energy: -88.574 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -123.346 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1277.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.782159 (E_RNA) where: Base-Base interactions energy: -872.297 where: short stacking energy: -384.075 Base-Backbone interact. energy: -1.417 local terms energy: -406.068148 where: bonds (distance) C4'-P energy: -87.015 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -98.691 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1261.325593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.325593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.431389 (E_RNA) where: Base-Base interactions energy: -866.256 where: short stacking energy: -371.482 Base-Backbone interact. energy: 1.443 local terms energy: -398.618533 where: bonds (distance) C4'-P energy: -74.199 bonds (distance) P-C4' energy: -83.834 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -99.116 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1168.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.812704 (E_RNA) where: Base-Base interactions energy: -818.945 where: short stacking energy: -345.913 Base-Backbone interact. energy: -0.879 local terms energy: -349.988562 where: bonds (distance) C4'-P energy: -75.792 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -80.016 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1096.944608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.944608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.789967 (E_RNA) where: Base-Base interactions energy: -734.509 where: short stacking energy: -298.013 Base-Backbone interact. energy: -1.129 local terms energy: -363.151896 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -83.576 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1070.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.185589 (E_RNA) where: Base-Base interactions energy: -725.102 where: short stacking energy: -270.046 Base-Backbone interact. energy: -3.483 local terms energy: -344.600579 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1557.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.053196 (E_RNA) where: Base-Base interactions energy: -1052.245 where: short stacking energy: -496.359 Base-Backbone interact. energy: 0.208 local terms energy: -511.016042 where: bonds (distance) C4'-P energy: -95.712 bonds (distance) P-C4' energy: -88.519 flat angles C4'-P-C4' energy: -107.054 flat angles P-C4'-P energy: -75.633 tors. eta vs tors. theta energy: -144.098 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1480.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.885993 (E_RNA) where: Base-Base interactions energy: -1015.542 where: short stacking energy: -429.294 Base-Backbone interact. energy: -2.142 local terms energy: -464.202009 where: bonds (distance) C4'-P energy: -87.474 bonds (distance) P-C4' energy: -90.897 flat angles C4'-P-C4' energy: -101.486 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1473.470717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.470717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.842457 (E_RNA) where: Base-Base interactions energy: -1001.995 where: short stacking energy: -439.375 Base-Backbone interact. energy: -2.850 local terms energy: -469.997100 where: bonds (distance) C4'-P energy: -92.096 bonds (distance) P-C4' energy: -80.857 flat angles C4'-P-C4' energy: -102.215 flat angles P-C4'-P energy: -63.200 tors. eta vs tors. theta energy: -131.630 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1425.489617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.426124 (E_RNA) where: Base-Base interactions energy: -973.405 where: short stacking energy: -421.245 Base-Backbone interact. energy: -1.404 local terms energy: -452.617897 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -99.315 flat angles P-C4'-P energy: -69.927 tors. eta vs tors. theta energy: -120.543 Dist. restrs. and SS energy: 1.937 (S_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: 73 Temperature: 1.100000 Total energy: -1370.226536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.226536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.030029 (E_RNA) where: Base-Base interactions energy: -943.345 where: short stacking energy: -396.296 Base-Backbone interact. energy: -2.190 local terms energy: -426.495461 where: bonds (distance) C4'-P energy: -76.611 bonds (distance) P-C4' energy: -77.821 flat angles C4'-P-C4' energy: -93.464 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -112.280 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1305.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.769557 (E_RNA) where: Base-Base interactions energy: -885.516 where: short stacking energy: -389.402 Base-Backbone interact. energy: 1.861 local terms energy: -423.114476 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1218.379057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.379057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.952183 (E_RNA) where: Base-Base interactions energy: -840.538 where: short stacking energy: -364.705 Base-Backbone interact. energy: -1.395 local terms energy: -378.019930 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -92.263 flat angles C4'-P-C4' energy: -88.224 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -92.437 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1149.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.937100 (E_RNA) where: Base-Base interactions energy: -794.175 where: short stacking energy: -340.773 Base-Backbone interact. energy: -1.172 local terms energy: -355.590331 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -88.840 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1096.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.240238 (E_RNA) where: Base-Base interactions energy: -758.495 where: short stacking energy: -303.583 Base-Backbone interact. energy: -1.726 local terms energy: -339.019443 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -75.948 flat angles C4'-P-C4' energy: -92.040 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1051.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.657399 (E_RNA) where: Base-Base interactions energy: -735.807 where: short stacking energy: -309.473 Base-Backbone interact. energy: 0.739 local terms energy: -318.589190 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -81.424 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1534.867678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.867678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.445684 (E_RNA) where: Base-Base interactions energy: -1060.007 where: short stacking energy: -486.755 Base-Backbone interact. energy: -0.504 local terms energy: -479.933945 where: bonds (distance) C4'-P energy: -86.965 bonds (distance) P-C4' energy: -87.119 flat angles C4'-P-C4' energy: -102.568 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -141.181 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1488.928498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.928498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.858326 (E_RNA) where: Base-Base interactions energy: -1006.136 where: short stacking energy: -449.636 Base-Backbone interact. energy: -0.241 local terms energy: -484.480846 where: bonds (distance) C4'-P energy: -88.469 bonds (distance) P-C4' energy: -87.751 flat angles C4'-P-C4' energy: -98.019 flat angles P-C4'-P energy: -77.903 tors. eta vs tors. theta energy: -132.338 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. 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: -1455.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.266791 (E_RNA) where: Base-Base interactions energy: -978.170 where: short stacking energy: -441.196 Base-Backbone interact. energy: -2.034 local terms energy: -476.063059 where: bonds (distance) C4'-P energy: -92.422 bonds (distance) P-C4' energy: -95.635 flat angles C4'-P-C4' energy: -103.396 flat angles P-C4'-P energy: -61.383 tors. eta vs tors. theta energy: -123.228 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1427.189600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.189600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.905629 (E_RNA) where: Base-Base interactions energy: -971.857 where: short stacking energy: -437.865 Base-Backbone interact. energy: 0.251 local terms energy: -457.299990 where: bonds (distance) C4'-P energy: -91.703 bonds (distance) P-C4' energy: -87.143 flat angles C4'-P-C4' energy: -93.293 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1343.864254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.864254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.573250 (E_RNA) where: Base-Base interactions energy: -908.455 where: short stacking energy: -388.370 Base-Backbone interact. energy: -1.177 local terms energy: -436.941050 where: bonds (distance) C4'-P energy: -92.964 bonds (distance) P-C4' energy: -94.719 flat angles C4'-P-C4' energy: -88.106 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -109.843 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1295.523835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.523835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.162863 (E_RNA) where: Base-Base interactions energy: -892.511 where: short stacking energy: -392.634 Base-Backbone interact. energy: 1.366 local terms energy: -406.017529 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -82.172 flat angles C4'-P-C4' energy: -81.160 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -112.972 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1232.435717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.435717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.960857 (E_RNA) where: Base-Base interactions energy: -847.707 where: short stacking energy: -365.618 Base-Backbone interact. energy: 0.201 local terms energy: -387.454332 where: bonds (distance) C4'-P energy: -88.751 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1147.471720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.471720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.236382 (E_RNA) where: Base-Base interactions energy: -794.787 where: short stacking energy: -344.480 Base-Backbone interact. energy: -0.684 local terms energy: -352.765219 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -79.287 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1121.098001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.098001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.001532 (E_RNA) where: Base-Base interactions energy: -772.226 where: short stacking energy: -321.080 Base-Backbone interact. energy: 3.521 local terms energy: -355.297066 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -79.868 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -82.495 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1067.982822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.982822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.662563 (E_RNA) where: Base-Base interactions energy: -724.228 where: short stacking energy: -309.228 Base-Backbone interact. energy: 0.887 local terms energy: -347.320807 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1552.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.519393 (E_RNA) where: Base-Base interactions energy: -1069.576 where: short stacking energy: -496.362 Base-Backbone interact. energy: -0.732 local terms energy: -486.211815 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -104.083 flat angles P-C4'-P energy: -66.607 tors. eta vs tors. theta energy: -148.732 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1542.746997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.746997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.751589 (E_RNA) where: Base-Base interactions energy: -1042.146 where: short stacking energy: -469.255 Base-Backbone interact. energy: -0.614 local terms energy: -501.991543 where: bonds (distance) C4'-P energy: -89.287 bonds (distance) P-C4' energy: -92.250 flat angles C4'-P-C4' energy: -110.640 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -140.204 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. 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: -1472.742225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.742225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.587312 (E_RNA) where: Base-Base interactions energy: -996.121 where: short stacking energy: -439.772 Base-Backbone interact. energy: -2.597 local terms energy: -474.868760 where: bonds (distance) C4'-P energy: -95.400 bonds (distance) P-C4' energy: -86.949 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -65.594 tors. eta vs tors. theta energy: -132.281 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1404.111929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.111929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.800329 (E_RNA) where: Base-Base interactions energy: -962.974 where: short stacking energy: -405.509 Base-Backbone interact. energy: -3.367 local terms energy: -439.459402 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -89.586 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -123.338 Dist. restrs. and SS energy: 1.688 (S_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: -1362.780748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.780748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.299263 (E_RNA) where: Base-Base interactions energy: -933.224 where: short stacking energy: -415.169 Base-Backbone interact. energy: -1.566 local terms energy: -430.508991 where: bonds (distance) C4'-P energy: -74.468 bonds (distance) P-C4' energy: -77.947 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -121.744 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1290.586927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.586927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.108472 (E_RNA) where: Base-Base interactions energy: -884.026 where: short stacking energy: -399.685 Base-Backbone interact. energy: -1.285 local terms energy: -406.798022 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -96.273 flat angles P-C4'-P energy: -60.303 tors. eta vs tors. theta energy: -108.890 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1234.571017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.571017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.211351 (E_RNA) where: Base-Base interactions energy: -830.694 where: short stacking energy: -319.952 Base-Backbone interact. energy: -0.837 local terms energy: -406.679925 where: bonds (distance) C4'-P energy: -89.907 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -93.548 flat angles P-C4'-P energy: -61.057 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1132.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.346759 (E_RNA) where: Base-Base interactions energy: -767.844 where: short stacking energy: -315.603 Base-Backbone interact. energy: -3.048 local terms energy: -364.455033 where: bonds (distance) C4'-P energy: -80.871 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1121.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.845793 (E_RNA) where: Base-Base interactions energy: -751.087 where: short stacking energy: -299.796 Base-Backbone interact. energy: -3.617 local terms energy: -367.141284 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -89.362 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1084.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.059174 (E_RNA) where: Base-Base interactions energy: -735.324 where: short stacking energy: -306.931 Base-Backbone interact. energy: -1.532 local terms energy: -351.203160 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -85.033 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1582.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.842247 (E_RNA) where: Base-Base interactions energy: -1091.951 where: short stacking energy: -481.090 Base-Backbone interact. energy: 2.028 local terms energy: -492.919059 where: bonds (distance) C4'-P energy: -97.452 bonds (distance) P-C4' energy: -96.577 flat angles C4'-P-C4' energy: -96.192 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -132.657 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1517.268337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.268337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.500218 (E_RNA) where: Base-Base interactions energy: -1036.001 where: short stacking energy: -478.391 Base-Backbone interact. energy: 0.859 local terms energy: -486.357679 where: bonds (distance) C4'-P energy: -87.707 bonds (distance) P-C4' energy: -81.243 flat angles C4'-P-C4' energy: -104.492 flat angles P-C4'-P energy: -69.122 tors. eta vs tors. theta energy: -143.795 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1450.129300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.129300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.736937 (E_RNA) where: Base-Base interactions energy: -980.318 where: short stacking energy: -438.608 Base-Backbone interact. energy: -2.754 local terms energy: -468.664870 where: bonds (distance) C4'-P energy: -91.060 bonds (distance) P-C4' energy: -98.359 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -67.842 tors. eta vs tors. theta energy: -121.111 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1356.904780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.748955 (E_RNA) where: Base-Base interactions energy: -906.196 where: short stacking energy: -413.018 Base-Backbone interact. energy: -1.631 local terms energy: -449.922323 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -84.741 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -114.684 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1364.803341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.803341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.853423 (E_RNA) where: Base-Base interactions energy: -932.574 where: short stacking energy: -429.602 Base-Backbone interact. energy: 1.041 local terms energy: -434.320267 where: bonds (distance) C4'-P energy: -88.526 bonds (distance) P-C4' energy: -73.359 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -72.793 tors. eta vs tors. theta energy: -114.827 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1316.510923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.510923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.346521 (E_RNA) where: Base-Base interactions energy: -903.450 where: short stacking energy: -394.386 Base-Backbone interact. energy: -0.505 local terms energy: -414.391402 where: bonds (distance) C4'-P energy: -71.844 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -98.675 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -116.625 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1212.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.195119 (E_RNA) where: Base-Base interactions energy: -836.798 where: short stacking energy: -354.711 Base-Backbone interact. energy: -3.390 local terms energy: -374.006544 where: bonds (distance) C4'-P energy: -92.269 bonds (distance) P-C4' energy: -81.988 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1149.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.897674 (E_RNA) where: Base-Base interactions energy: -789.297 where: short stacking energy: -325.682 Base-Backbone interact. energy: -1.087 local terms energy: -360.513505 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -91.052 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -80.462 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1128.735561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.735561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.602167 (E_RNA) where: Base-Base interactions energy: -800.307 where: short stacking energy: -310.406 Base-Backbone interact. energy: -0.843 local terms energy: -329.452124 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1105.678410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.678410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.970140 (E_RNA) where: Base-Base interactions energy: -765.936 where: short stacking energy: -330.467 Base-Backbone interact. energy: -2.279 local terms energy: -338.754797 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1562.655854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.655854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.947071 (E_RNA) where: Base-Base interactions energy: -1076.734 where: short stacking energy: -488.592 Base-Backbone interact. energy: -0.496 local terms energy: -486.716775 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -83.833 flat angles C4'-P-C4' energy: -106.082 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -137.112 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1496.542380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.542380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.003131 (E_RNA) where: Base-Base interactions energy: -1023.430 where: short stacking energy: -446.768 Base-Backbone interact. energy: -2.257 local terms energy: -475.316186 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -96.106 flat angles C4'-P-C4' energy: -101.305 flat angles P-C4'-P energy: -69.808 tors. eta vs tors. theta energy: -124.740 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1478.939508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.939508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.027910 (E_RNA) where: Base-Base interactions energy: -1024.053 where: short stacking energy: -468.959 Base-Backbone interact. energy: 0.802 local terms energy: -461.776543 where: bonds (distance) C4'-P energy: -82.143 bonds (distance) P-C4' energy: -74.525 flat angles C4'-P-C4' energy: -111.449 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -131.327 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1394.662291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.662291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.100029 (E_RNA) where: Base-Base interactions energy: -940.582 where: short stacking energy: -397.084 Base-Backbone interact. energy: -2.030 local terms energy: -453.487262 where: bonds (distance) C4'-P energy: -88.026 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -102.047 flat angles P-C4'-P energy: -63.251 tors. eta vs tors. theta energy: -115.764 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1381.747847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.747847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.645069 (E_RNA) where: Base-Base interactions energy: -950.036 where: short stacking energy: -438.286 Base-Backbone interact. energy: 0.651 local terms energy: -434.260420 where: bonds (distance) C4'-P energy: -77.746 bonds (distance) P-C4' energy: -79.015 flat angles C4'-P-C4' energy: -97.504 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -123.480 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1370.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.608347 (E_RNA) where: Base-Base interactions energy: -941.349 where: short stacking energy: -406.874 Base-Backbone interact. energy: 0.207 local terms energy: -431.465771 where: bonds (distance) C4'-P energy: -81.197 bonds (distance) P-C4' energy: -88.221 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1221.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.815827 (E_RNA) where: Base-Base interactions energy: -845.604 where: short stacking energy: -378.080 Base-Backbone interact. energy: -2.248 local terms energy: -374.963934 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -93.450 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -92.067 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1182.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.171499 (E_RNA) where: Base-Base interactions energy: -801.996 where: short stacking energy: -339.173 Base-Backbone interact. energy: 1.088 local terms energy: -382.263425 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -70.648 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -96.044 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1136.064180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.064180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.584529 (E_RNA) where: Base-Base interactions energy: -766.915 where: short stacking energy: -335.031 Base-Backbone interact. energy: 1.974 local terms energy: -373.643532 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -92.987 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -84.546 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1049.302400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.302400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.338703 (E_RNA) where: Base-Base interactions energy: -742.023 where: short stacking energy: -303.577 Base-Backbone interact. energy: 2.352 local terms energy: -312.668214 where: bonds (distance) C4'-P energy: -82.015 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1559.024312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.024312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.581437 (E_RNA) where: Base-Base interactions energy: -1064.002 where: short stacking energy: -473.144 Base-Backbone interact. energy: -2.762 local terms energy: -492.817059 where: bonds (distance) C4'-P energy: -102.414 bonds (distance) P-C4' energy: -92.386 flat angles C4'-P-C4' energy: -103.893 flat angles P-C4'-P energy: -68.457 tors. eta vs tors. theta energy: -125.667 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1519.666885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.666885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.759408 (E_RNA) where: Base-Base interactions energy: -1011.902 where: short stacking energy: -441.440 Base-Backbone interact. energy: -1.238 local terms energy: -507.619810 where: bonds (distance) C4'-P energy: -96.057 bonds (distance) P-C4' energy: -105.402 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -69.573 tors. eta vs tors. theta energy: -136.358 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1466.429598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.429598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.992385 (E_RNA) where: Base-Base interactions energy: -1007.896 where: short stacking energy: -451.876 Base-Backbone interact. energy: 1.316 local terms energy: -467.413184 where: bonds (distance) C4'-P energy: -85.002 bonds (distance) P-C4' energy: -91.554 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -130.674 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1379.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.234631 (E_RNA) where: Base-Base interactions energy: -932.859 where: short stacking energy: -421.864 Base-Backbone interact. energy: 1.693 local terms energy: -450.068646 where: bonds (distance) C4'-P energy: -80.447 bonds (distance) P-C4' energy: -84.624 flat angles C4'-P-C4' energy: -106.069 flat angles P-C4'-P energy: -65.077 tors. eta vs tors. theta energy: -113.851 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1364.933491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.933491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.433215 (E_RNA) where: Base-Base interactions energy: -940.669 where: short stacking energy: -414.312 Base-Backbone interact. energy: 0.121 local terms energy: -426.884907 where: bonds (distance) C4'-P energy: -73.526 bonds (distance) P-C4' energy: -80.438 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -115.667 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1332.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.220654 (E_RNA) where: Base-Base interactions energy: -923.783 where: short stacking energy: -395.820 Base-Backbone interact. energy: -0.377 local terms energy: -410.060398 where: bonds (distance) C4'-P energy: -79.170 bonds (distance) P-C4' energy: -82.547 flat angles C4'-P-C4' energy: -94.089 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -98.984 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1181.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.488270 (E_RNA) where: Base-Base interactions energy: -823.502 where: short stacking energy: -342.864 Base-Backbone interact. energy: -0.088 local terms energy: -358.898052 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1145.898739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.898739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.012370 (E_RNA) where: Base-Base interactions energy: -795.886 where: short stacking energy: -337.085 Base-Backbone interact. energy: -3.292 local terms energy: -347.833804 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -78.347 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1118.192930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.192930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.505188 (E_RNA) where: Base-Base interactions energy: -770.087 where: short stacking energy: -326.148 Base-Backbone interact. energy: 0.126 local terms energy: -349.543663 where: bonds (distance) C4'-P energy: -64.216 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1061.404241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.404241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.879621 (E_RNA) where: Base-Base interactions energy: -752.406 where: short stacking energy: -306.792 Base-Backbone interact. energy: 1.455 local terms energy: -312.928366 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1594.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.540287 (E_RNA) where: Base-Base interactions energy: -1095.988 where: short stacking energy: -452.902 Base-Backbone interact. energy: -0.549 local terms energy: -499.002516 where: bonds (distance) C4'-P energy: -97.213 bonds (distance) P-C4' energy: -97.841 flat angles C4'-P-C4' energy: -104.380 flat angles P-C4'-P energy: -66.550 tors. eta vs tors. theta energy: -133.018 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1503.848048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.848048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.523471 (E_RNA) where: Base-Base interactions energy: -1034.448 where: short stacking energy: -439.802 Base-Backbone interact. energy: 2.062 local terms energy: -473.137710 where: bonds (distance) C4'-P energy: -102.382 bonds (distance) P-C4' energy: -87.540 flat angles C4'-P-C4' energy: -92.715 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -132.124 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1427.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.472690 (E_RNA) where: Base-Base interactions energy: -980.602 where: short stacking energy: -438.392 Base-Backbone interact. energy: -3.458 local terms energy: -448.412392 where: bonds (distance) C4'-P energy: -81.567 bonds (distance) P-C4' energy: -86.253 flat angles C4'-P-C4' energy: -103.089 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -120.721 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1405.712907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.712907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.884950 (E_RNA) where: Base-Base interactions energy: -967.889 where: short stacking energy: -425.620 Base-Backbone interact. energy: -1.527 local terms energy: -437.469070 where: bonds (distance) C4'-P energy: -79.357 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -99.435 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -117.238 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1334.893901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.893901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.625905 (E_RNA) where: Base-Base interactions energy: -925.013 where: short stacking energy: -405.006 Base-Backbone interact. energy: 0.859 local terms energy: -413.472231 where: bonds (distance) C4'-P energy: -83.225 bonds (distance) P-C4' energy: -91.267 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -92.537 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1311.601047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.601047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.447254 (E_RNA) where: Base-Base interactions energy: -888.296 where: short stacking energy: -389.042 Base-Backbone interact. energy: -1.135 local terms energy: -424.016468 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -86.814 flat angles C4'-P-C4' energy: -92.178 flat angles P-C4'-P energy: -55.967 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1190.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.031245 (E_RNA) where: Base-Base interactions energy: -830.071 where: short stacking energy: -371.069 Base-Backbone interact. energy: 0.037 local terms energy: -361.997937 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -84.267 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1169.849197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.849197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.443966 (E_RNA) where: Base-Base interactions energy: -813.136 where: short stacking energy: -338.290 Base-Backbone interact. energy: 0.160 local terms energy: -357.467650 where: bonds (distance) C4'-P energy: -71.181 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -87.189 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -84.856 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1105.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.081580 (E_RNA) where: Base-Base interactions energy: -760.168 where: short stacking energy: -321.193 Base-Backbone interact. energy: 4.827 local terms energy: -351.740399 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -86.897 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1057.367111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.367111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.219649 (E_RNA) where: Base-Base interactions energy: -728.130 where: short stacking energy: -307.751 Base-Backbone interact. energy: 3.763 local terms energy: -334.852394 where: bonds (distance) C4'-P energy: -74.838 bonds (distance) P-C4' energy: -73.791 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1589.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.590175 (E_RNA) where: Base-Base interactions energy: -1092.612 where: short stacking energy: -454.946 Base-Backbone interact. energy: -0.606 local terms energy: -496.371445 where: bonds (distance) C4'-P energy: -88.732 bonds (distance) P-C4' energy: -97.642 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -131.048 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1525.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.712961 (E_RNA) where: Base-Base interactions energy: -1042.749 where: short stacking energy: -449.383 Base-Backbone interact. energy: -2.274 local terms energy: -482.690008 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -94.880 flat angles C4'-P-C4' energy: -102.931 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -136.816 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1444.409524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.409524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.712023 (E_RNA) where: Base-Base interactions energy: -978.980 where: short stacking energy: -413.473 Base-Backbone interact. energy: -1.724 local terms energy: -466.007833 where: bonds (distance) C4'-P energy: -81.712 bonds (distance) P-C4' energy: -85.734 flat angles C4'-P-C4' energy: -103.231 flat angles P-C4'-P energy: -73.408 tors. eta vs tors. theta energy: -121.922 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1435.582774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.582774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.850618 (E_RNA) where: Base-Base interactions energy: -993.516 where: short stacking energy: -443.624 Base-Backbone interact. energy: -1.515 local terms energy: -447.819602 where: bonds (distance) C4'-P energy: -81.833 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -70.356 tors. eta vs tors. theta energy: -129.221 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1342.697569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.697569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.447563 (E_RNA) where: Base-Base interactions energy: -922.965 where: short stacking energy: -405.844 Base-Backbone interact. energy: -1.291 local terms energy: -419.192034 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -89.280 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -110.880 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1293.241457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.241457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.525527 (E_RNA) where: Base-Base interactions energy: -892.276 where: short stacking energy: -384.762 Base-Backbone interact. energy: -1.462 local terms energy: -404.787988 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -85.936 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -116.271 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1198.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.946862 (E_RNA) where: Base-Base interactions energy: -826.060 where: short stacking energy: -358.684 Base-Backbone interact. energy: -0.747 local terms energy: -373.140431 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1181.858679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.858679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.110964 (E_RNA) where: Base-Base interactions energy: -826.542 where: short stacking energy: -348.344 Base-Backbone interact. energy: 2.001 local terms energy: -359.569642 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -90.142 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1121.282261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.282261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.241797 (E_RNA) where: Base-Base interactions energy: -765.225 where: short stacking energy: -309.527 Base-Backbone interact. energy: -0.320 local terms energy: -357.695966 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. 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: -1045.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.154893 (E_RNA) where: Base-Base interactions energy: -707.134 where: short stacking energy: -313.948 Base-Backbone interact. energy: -0.779 local terms energy: -345.241529 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -78.283 flat angles C4'-P-C4' energy: -74.015 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1602.806951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.806951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.668583 (E_RNA) where: Base-Base interactions energy: -1113.806 where: short stacking energy: -460.993 Base-Backbone interact. energy: -1.087 local terms energy: -490.775080 where: bonds (distance) C4'-P energy: -92.888 bonds (distance) P-C4' energy: -91.701 flat angles C4'-P-C4' energy: -104.013 flat angles P-C4'-P energy: -68.868 tors. eta vs tors. theta energy: -133.304 Dist. restrs. and SS energy: 2.862 (S_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: 81 Temperature: 0.950000 Total energy: -1531.515389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.515389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.115417 (E_RNA) where: Base-Base interactions energy: -1048.617 where: short stacking energy: -465.027 Base-Backbone interact. energy: -1.206 local terms energy: -483.291889 where: bonds (distance) C4'-P energy: -100.127 bonds (distance) P-C4' energy: -91.210 flat angles C4'-P-C4' energy: -98.342 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -132.893 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1449.994508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.994508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.848081 (E_RNA) where: Base-Base interactions energy: -996.959 where: short stacking energy: -442.640 Base-Backbone interact. energy: -0.320 local terms energy: -453.568879 where: bonds (distance) C4'-P energy: -83.729 bonds (distance) P-C4' energy: -82.013 flat angles C4'-P-C4' energy: -93.857 flat angles P-C4'-P energy: -69.825 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1428.884949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.884949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.867654 (E_RNA) where: Base-Base interactions energy: -982.121 where: short stacking energy: -436.685 Base-Backbone interact. energy: 0.176 local terms energy: -451.923473 where: bonds (distance) C4'-P energy: -83.805 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -92.469 flat angles P-C4'-P energy: -60.744 tors. eta vs tors. theta energy: -135.243 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1337.826392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.826392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.901875 (E_RNA) where: Base-Base interactions energy: -912.082 where: short stacking energy: -381.639 Base-Backbone interact. energy: -2.422 local terms energy: -425.398457 where: bonds (distance) C4'-P energy: -79.688 bonds (distance) P-C4' energy: -82.280 flat angles C4'-P-C4' energy: -88.715 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -104.270 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1227.717128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.844474 (E_RNA) where: Base-Base interactions energy: -847.587 where: short stacking energy: -364.102 Base-Backbone interact. energy: 2.024 local terms energy: -383.281161 where: bonds (distance) C4'-P energy: -80.561 bonds (distance) P-C4' energy: -91.018 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -81.136 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1251.897179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.897179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.660437 (E_RNA) where: Base-Base interactions energy: -862.056 where: short stacking energy: -374.227 Base-Backbone interact. energy: 0.783 local terms energy: -393.387681 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1159.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.484909 (E_RNA) where: Base-Base interactions energy: -808.624 where: short stacking energy: -334.697 Base-Backbone interact. energy: -1.318 local terms energy: -352.542608 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -79.081 flat angles C4'-P-C4' energy: -85.979 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -81.594 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1111.255102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.255102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.199966 (E_RNA) where: Base-Base interactions energy: -746.015 where: short stacking energy: -320.753 Base-Backbone interact. energy: -2.812 local terms energy: -363.372868 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -89.434 flat angles C4'-P-C4' energy: -80.838 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1077.541920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.541920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.589353 (E_RNA) where: Base-Base interactions energy: -741.737 where: short stacking energy: -294.969 Base-Backbone interact. energy: -1.853 local terms energy: -334.999828 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -79.272 flat angles C4'-P-C4' energy: -77.253 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1616.323681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.323681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.885599 (E_RNA) where: Base-Base interactions energy: -1109.061 where: short stacking energy: -486.495 Base-Backbone interact. energy: -0.014 local terms energy: -508.810169 where: bonds (distance) C4'-P energy: -102.295 bonds (distance) P-C4' energy: -92.720 flat angles C4'-P-C4' energy: -106.515 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -142.069 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1536.307168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.307168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.254906 (E_RNA) where: Base-Base interactions energy: -1057.244 where: short stacking energy: -445.132 Base-Backbone interact. energy: -2.657 local terms energy: -477.354259 where: bonds (distance) C4'-P energy: -85.585 bonds (distance) P-C4' energy: -98.940 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -131.524 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1448.577948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.577948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.934759 (E_RNA) where: Base-Base interactions energy: -978.748 where: short stacking energy: -424.713 Base-Backbone interact. energy: -2.649 local terms energy: -470.538449 where: bonds (distance) C4'-P energy: -93.309 bonds (distance) P-C4' energy: -88.297 flat angles C4'-P-C4' energy: -97.962 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -123.057 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1462.696336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.696336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.494936 (E_RNA) where: Base-Base interactions energy: -1014.514 where: short stacking energy: -421.780 Base-Backbone interact. energy: -1.752 local terms energy: -448.228495 where: bonds (distance) C4'-P energy: -80.866 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -94.223 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -129.257 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1342.047684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.047684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.685232 (E_RNA) where: Base-Base interactions energy: -934.808 where: short stacking energy: -397.694 Base-Backbone interact. energy: -0.385 local terms energy: -409.492872 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -88.442 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1249.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.775457 (E_RNA) where: Base-Base interactions energy: -857.627 where: short stacking energy: -377.706 Base-Backbone interact. energy: -2.682 local terms energy: -390.466290 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -84.882 flat angles C4'-P-C4' energy: -90.679 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -99.455 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1213.740455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.740455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.141579 (E_RNA) where: Base-Base interactions energy: -819.403 where: short stacking energy: -350.763 Base-Backbone interact. energy: -0.457 local terms energy: -395.281185 where: bonds (distance) C4'-P energy: -73.289 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -100.414 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1145.961082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.961082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.030741 (E_RNA) where: Base-Base interactions energy: -791.415 where: short stacking energy: -335.174 Base-Backbone interact. energy: -1.568 local terms energy: -354.047691 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -88.787 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1141.310736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.310736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.818492 (E_RNA) where: Base-Base interactions energy: -783.368 where: short stacking energy: -322.212 Base-Backbone interact. energy: -1.269 local terms energy: -358.181325 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1049.423492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.423492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.483241 (E_RNA) where: Base-Base interactions energy: -719.522 where: short stacking energy: -286.701 Base-Backbone interact. energy: -1.550 local terms energy: -330.411020 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1639.195939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.195939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.332519 (E_RNA) where: Base-Base interactions energy: -1148.854 where: short stacking energy: -498.028 Base-Backbone interact. energy: -1.329 local terms energy: -490.149613 where: bonds (distance) C4'-P energy: -77.247 bonds (distance) P-C4' energy: -91.100 flat angles C4'-P-C4' energy: -103.033 flat angles P-C4'-P energy: -70.737 tors. eta vs tors. theta energy: -148.033 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1529.052911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.052911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.878793 (E_RNA) where: Base-Base interactions energy: -1055.055 where: short stacking energy: -462.456 Base-Backbone interact. energy: -0.927 local terms energy: -474.896623 where: bonds (distance) C4'-P energy: -90.748 bonds (distance) P-C4' energy: -92.248 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -130.166 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1454.028754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.028754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.596159 (E_RNA) where: Base-Base interactions energy: -961.148 where: short stacking energy: -425.145 Base-Backbone interact. energy: -2.857 local terms energy: -494.591437 where: bonds (distance) C4'-P energy: -90.095 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -106.980 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -132.373 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1433.414638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.414638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.718126 (E_RNA) where: Base-Base interactions energy: -999.014 where: short stacking energy: -452.317 Base-Backbone interact. energy: -0.993 local terms energy: -434.710413 where: bonds (distance) C4'-P energy: -78.014 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -67.088 tors. eta vs tors. theta energy: -121.449 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1327.306485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.306485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.917651 (E_RNA) where: Base-Base interactions energy: -925.666 where: short stacking energy: -411.502 Base-Backbone interact. energy: 0.530 local terms energy: -403.781233 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -96.127 flat angles C4'-P-C4' energy: -77.961 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -101.112 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1260.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.319076 (E_RNA) where: Base-Base interactions energy: -855.127 where: short stacking energy: -374.470 Base-Backbone interact. energy: -0.096 local terms energy: -407.095291 where: bonds (distance) C4'-P energy: -84.371 bonds (distance) P-C4' energy: -81.161 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -92.637 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1204.884126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.884126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.434777 (E_RNA) where: Base-Base interactions energy: -832.852 where: short stacking energy: -350.181 Base-Backbone interact. energy: -2.128 local terms energy: -371.454820 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -84.120 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -89.483 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1175.852374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.852374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.270994 (E_RNA) where: Base-Base interactions energy: -785.595 where: short stacking energy: -337.391 Base-Backbone interact. energy: 6.456 local terms energy: -400.132920 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -80.489 flat angles C4'-P-C4' energy: -92.680 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -91.848 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1075.719354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.719354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.400228 (E_RNA) where: Base-Base interactions energy: -751.094 where: short stacking energy: -308.966 Base-Backbone interact. energy: -0.867 local terms energy: -324.438931 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1071.025602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.025602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.697996 (E_RNA) where: Base-Base interactions energy: -764.890 where: short stacking energy: -306.678 Base-Backbone interact. energy: 3.805 local terms energy: -312.613407 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1602.453207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.453207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.028636 (E_RNA) where: Base-Base interactions energy: -1121.191 where: short stacking energy: -478.089 Base-Backbone interact. energy: -3.624 local terms energy: -479.213426 where: bonds (distance) C4'-P energy: -90.807 bonds (distance) P-C4' energy: -78.419 flat angles C4'-P-C4' energy: -99.778 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -140.887 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1521.237563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.237563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.102605 (E_RNA) where: Base-Base interactions energy: -1035.254 where: short stacking energy: -457.219 Base-Backbone interact. energy: 1.009 local terms energy: -488.857139 where: bonds (distance) C4'-P energy: -98.876 bonds (distance) P-C4' energy: -85.028 flat angles C4'-P-C4' energy: -112.717 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -132.439 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1456.221452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.909384 (E_RNA) where: Base-Base interactions energy: -984.433 where: short stacking energy: -435.855 Base-Backbone interact. energy: 0.297 local terms energy: -475.773491 where: bonds (distance) C4'-P energy: -87.157 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -103.517 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -135.221 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1398.483438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.483438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.893393 (E_RNA) where: Base-Base interactions energy: -959.423 where: short stacking energy: -409.264 Base-Backbone interact. energy: -2.013 local terms energy: -439.457266 where: bonds (distance) C4'-P energy: -78.866 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -98.259 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: -121.792 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1325.654239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.654239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.728697 (E_RNA) where: Base-Base interactions energy: -900.321 where: short stacking energy: -390.274 Base-Backbone interact. energy: 4.760 local terms energy: -431.167590 where: bonds (distance) C4'-P energy: -83.605 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -101.026 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -111.727 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1270.998433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.998433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.408890 (E_RNA) where: Base-Base interactions energy: -890.047 where: short stacking energy: -388.718 Base-Backbone interact. energy: 1.126 local terms energy: -384.487561 where: bonds (distance) C4'-P energy: -71.009 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -91.378 flat angles P-C4'-P energy: -56.924 tors. eta vs tors. theta energy: -95.596 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1244.486573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.905457 (E_RNA) where: Base-Base interactions energy: -866.909 where: short stacking energy: -357.529 Base-Backbone interact. energy: -1.141 local terms energy: -377.855434 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -76.354 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1167.207169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.207169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.845724 (E_RNA) where: Base-Base interactions energy: -801.700 where: short stacking energy: -341.949 Base-Backbone interact. energy: -1.981 local terms energy: -365.164756 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1090.215030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.215030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.743071 (E_RNA) where: Base-Base interactions energy: -750.647 where: short stacking energy: -322.237 Base-Backbone interact. energy: -0.724 local terms energy: -342.371298 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1065.001151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.001151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.533145 (E_RNA) where: Base-Base interactions energy: -736.664 where: short stacking energy: -306.947 Base-Backbone interact. energy: -1.578 local terms energy: -329.290830 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1585.115600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.115600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.201691 (E_RNA) where: Base-Base interactions energy: -1087.143 where: short stacking energy: -484.381 Base-Backbone interact. energy: -0.511 local terms energy: -498.547750 where: bonds (distance) C4'-P energy: -83.472 bonds (distance) P-C4' energy: -91.890 flat angles C4'-P-C4' energy: -103.929 flat angles P-C4'-P energy: -76.627 tors. eta vs tors. theta energy: -142.630 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1506.384557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.384557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.782414 (E_RNA) where: Base-Base interactions energy: -1034.470 where: short stacking energy: -455.640 Base-Backbone interact. energy: -1.509 local terms energy: -472.802927 where: bonds (distance) C4'-P energy: -81.444 bonds (distance) P-C4' energy: -91.755 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -71.242 tors. eta vs tors. theta energy: -132.554 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1463.210762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.210762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.380685 (E_RNA) where: Base-Base interactions energy: -989.595 where: short stacking energy: -439.792 Base-Backbone interact. energy: -1.278 local terms energy: -478.508057 where: bonds (distance) C4'-P energy: -90.365 bonds (distance) P-C4' energy: -95.634 flat angles C4'-P-C4' energy: -98.592 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -133.731 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1399.612162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.612162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.313751 (E_RNA) where: Base-Base interactions energy: -942.234 where: short stacking energy: -392.767 Base-Backbone interact. energy: 1.460 local terms energy: -460.539960 where: bonds (distance) C4'-P energy: -77.335 bonds (distance) P-C4' energy: -95.263 flat angles C4'-P-C4' energy: -97.331 flat angles P-C4'-P energy: -70.361 tors. eta vs tors. theta energy: -120.251 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1336.982041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.982041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.350915 (E_RNA) where: Base-Base interactions energy: -906.427 where: short stacking energy: -401.027 Base-Backbone interact. energy: -2.043 local terms energy: -429.881136 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -92.298 flat angles C4'-P-C4' energy: -84.784 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -111.648 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1286.196039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.196039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.297126 (E_RNA) where: Base-Base interactions energy: -878.663 where: short stacking energy: -386.744 Base-Backbone interact. energy: -1.372 local terms energy: -408.261298 where: bonds (distance) C4'-P energy: -88.879 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -102.923 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1226.969031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.969031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.575222 (E_RNA) where: Base-Base interactions energy: -857.615 where: short stacking energy: -348.803 Base-Backbone interact. energy: -0.960 local terms energy: -368.999622 where: bonds (distance) C4'-P energy: -78.520 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1173.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.967383 (E_RNA) where: Base-Base interactions energy: -799.789 where: short stacking energy: -327.378 Base-Backbone interact. energy: 0.202 local terms energy: -375.380643 where: bonds (distance) C4'-P energy: -79.295 bonds (distance) P-C4' energy: -88.078 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1082.337536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.142368 (E_RNA) where: Base-Base interactions energy: -744.652 where: short stacking energy: -308.983 Base-Backbone interact. energy: -2.578 local terms energy: -335.911640 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -76.465 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1059.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.710988 (E_RNA) where: Base-Base interactions energy: -719.395 where: short stacking energy: -311.013 Base-Backbone interact. energy: 1.948 local terms energy: -345.263402 where: bonds (distance) C4'-P energy: -88.649 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1541.608164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.608164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.016946 (E_RNA) where: Base-Base interactions energy: -1058.447 where: short stacking energy: -479.157 Base-Backbone interact. energy: -1.238 local terms energy: -484.332115 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -93.694 flat angles C4'-P-C4' energy: -97.546 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -139.432 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1538.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.679461 (E_RNA) where: Base-Base interactions energy: -1065.107 where: short stacking energy: -465.038 Base-Backbone interact. energy: -2.762 local terms energy: -471.809783 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -87.945 flat angles C4'-P-C4' energy: -102.083 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -143.645 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. 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: -1459.603509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.603509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.347300 (E_RNA) where: Base-Base interactions energy: -994.099 where: short stacking energy: -421.084 Base-Backbone interact. energy: -0.143 local terms energy: -466.105456 where: bonds (distance) C4'-P energy: -88.835 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -90.225 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -135.214 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1408.741970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.741970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.140136 (E_RNA) where: Base-Base interactions energy: -961.223 where: short stacking energy: -431.332 Base-Backbone interact. energy: -0.358 local terms energy: -450.558539 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -90.812 flat angles C4'-P-C4' energy: -91.731 flat angles P-C4'-P energy: -66.337 tors. eta vs tors. theta energy: -124.548 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1349.538469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.538469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.236841 (E_RNA) where: Base-Base interactions energy: -917.113 where: short stacking energy: -405.026 Base-Backbone interact. energy: -0.680 local terms energy: -433.444620 where: bonds (distance) C4'-P energy: -90.124 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -92.673 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -103.700 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1284.285200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.285200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.753905 (E_RNA) where: Base-Base interactions energy: -874.797 where: short stacking energy: -369.098 Base-Backbone interact. energy: -1.383 local terms energy: -409.574585 where: bonds (distance) C4'-P energy: -83.782 bonds (distance) P-C4' energy: -81.357 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -97.985 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1211.117532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.117532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.574659 (E_RNA) where: Base-Base interactions energy: -839.312 where: short stacking energy: -372.276 Base-Backbone interact. energy: -1.682 local terms energy: -371.580743 where: bonds (distance) C4'-P energy: -75.369 bonds (distance) P-C4' energy: -66.932 flat angles C4'-P-C4' energy: -92.036 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -93.728 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1124.837006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.837006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.215595 (E_RNA) where: Base-Base interactions energy: -794.144 where: short stacking energy: -329.414 Base-Backbone interact. energy: -1.001 local terms energy: -331.071246 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1093.049174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.049174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.597096 (E_RNA) where: Base-Base interactions energy: -766.145 where: short stacking energy: -314.981 Base-Backbone interact. energy: -1.292 local terms energy: -327.159498 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1018.265194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.265194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.371942 (E_RNA) where: Base-Base interactions energy: -696.362 where: short stacking energy: -280.938 Base-Backbone interact. energy: 0.097 local terms energy: -327.106929 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 5.107 (S_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: 87 Temperature: 0.900000 Total energy: -1563.850366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.850366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.317673 (E_RNA) where: Base-Base interactions energy: -1058.053 where: short stacking energy: -473.099 Base-Backbone interact. energy: 0.093 local terms energy: -507.357114 where: bonds (distance) C4'-P energy: -80.721 bonds (distance) P-C4' energy: -100.500 flat angles C4'-P-C4' energy: -108.556 flat angles P-C4'-P energy: -75.475 tors. eta vs tors. theta energy: -142.105 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1534.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.372221 (E_RNA) where: Base-Base interactions energy: -1040.760 where: short stacking energy: -438.542 Base-Backbone interact. energy: -1.079 local terms energy: -494.533141 where: bonds (distance) C4'-P energy: -100.518 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -100.964 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -129.085 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. 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: -1460.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.313940 (E_RNA) where: Base-Base interactions energy: -1017.693 where: short stacking energy: -450.754 Base-Backbone interact. energy: 3.925 local terms energy: -448.546252 where: bonds (distance) C4'-P energy: -83.306 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -124.748 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1434.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.328683 (E_RNA) where: Base-Base interactions energy: -960.028 where: short stacking energy: -405.476 Base-Backbone interact. energy: -2.088 local terms energy: -473.212774 where: bonds (distance) C4'-P energy: -89.776 bonds (distance) P-C4' energy: -90.926 flat angles C4'-P-C4' energy: -103.119 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -116.297 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1346.165838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.215889 (E_RNA) where: Base-Base interactions energy: -903.832 where: short stacking energy: -410.492 Base-Backbone interact. energy: 2.094 local terms energy: -447.478131 where: bonds (distance) C4'-P energy: -86.789 bonds (distance) P-C4' energy: -90.397 flat angles C4'-P-C4' energy: -99.203 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -107.222 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1278.894901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.894901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.189229 (E_RNA) where: Base-Base interactions energy: -877.639 where: short stacking energy: -376.608 Base-Backbone interact. energy: -0.470 local terms energy: -402.080345 where: bonds (distance) C4'-P energy: -87.062 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -101.265 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1200.102910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.102910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.555719 (E_RNA) where: Base-Base interactions energy: -808.204 where: short stacking energy: -346.797 Base-Backbone interact. energy: -1.609 local terms energy: -391.743238 where: bonds (distance) C4'-P energy: -80.962 bonds (distance) P-C4' energy: -76.922 flat angles C4'-P-C4' energy: -100.711 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1138.946781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.946781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.596067 (E_RNA) where: Base-Base interactions energy: -772.960 where: short stacking energy: -337.282 Base-Backbone interact. energy: 5.607 local terms energy: -373.243292 where: bonds (distance) C4'-P energy: -90.151 bonds (distance) P-C4' energy: -75.258 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1115.868635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.868635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.452782 (E_RNA) where: Base-Base interactions energy: -764.026 where: short stacking energy: -342.963 Base-Backbone interact. energy: -2.065 local terms energy: -352.361714 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1009.124557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.124557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.077735 (E_RNA) where: Base-Base interactions energy: -698.849 where: short stacking energy: -277.483 Base-Backbone interact. energy: 1.212 local terms energy: -314.441066 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 2.953 (S_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: 88 Temperature: 0.900000 Total energy: -1561.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.351037 (E_RNA) where: Base-Base interactions energy: -1062.689 where: short stacking energy: -456.754 Base-Backbone interact. energy: -0.556 local terms energy: -499.106172 where: bonds (distance) C4'-P energy: -95.614 bonds (distance) P-C4' energy: -97.261 flat angles C4'-P-C4' energy: -105.185 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -137.703 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1520.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.733833 (E_RNA) where: Base-Base interactions energy: -1053.932 where: short stacking energy: -466.208 Base-Backbone interact. energy: -1.815 local terms energy: -465.985889 where: bonds (distance) C4'-P energy: -82.698 bonds (distance) P-C4' energy: -90.410 flat angles C4'-P-C4' energy: -97.527 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -132.382 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1447.236259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.236259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.964405 (E_RNA) where: Base-Base interactions energy: -991.516 where: short stacking energy: -430.198 Base-Backbone interact. energy: -1.696 local terms energy: -454.753252 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -83.693 flat angles C4'-P-C4' energy: -104.358 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -122.101 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1444.780101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.780101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.758130 (E_RNA) where: Base-Base interactions energy: -982.557 where: short stacking energy: -453.288 Base-Backbone interact. energy: 1.779 local terms energy: -465.979681 where: bonds (distance) C4'-P energy: -88.995 bonds (distance) P-C4' energy: -86.452 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -71.969 tors. eta vs tors. theta energy: -125.768 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1342.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.001099 (E_RNA) where: Base-Base interactions energy: -915.983 where: short stacking energy: -408.736 Base-Backbone interact. energy: -0.813 local terms energy: -427.204190 where: bonds (distance) C4'-P energy: -78.892 bonds (distance) P-C4' energy: -88.570 flat angles C4'-P-C4' energy: -91.854 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -117.128 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1273.692389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.692389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.243374 (E_RNA) where: Base-Base interactions energy: -878.248 where: short stacking energy: -380.943 Base-Backbone interact. energy: 0.294 local terms energy: -399.289035 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -93.114 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -62.929 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1225.468190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.468190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.977706 (E_RNA) where: Base-Base interactions energy: -828.845 where: short stacking energy: -374.075 Base-Backbone interact. energy: -0.918 local terms energy: -397.215033 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -90.718 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1165.755642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.755642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.160116 (E_RNA) where: Base-Base interactions energy: -811.985 where: short stacking energy: -323.789 Base-Backbone interact. energy: -0.702 local terms energy: -357.472516 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -81.284 flat angles C4'-P-C4' energy: -92.007 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1117.976947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.976947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.006573 (E_RNA) where: Base-Base interactions energy: -775.469 where: short stacking energy: -317.074 Base-Backbone interact. energy: -1.136 local terms energy: -343.402037 where: bonds (distance) C4'-P energy: -76.337 bonds (distance) P-C4' energy: -75.130 flat angles C4'-P-C4' energy: -81.032 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1059.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.201688 (E_RNA) where: Base-Base interactions energy: -722.224 where: short stacking energy: -320.123 Base-Backbone interact. energy: -0.197 local terms energy: -342.780935 where: bonds (distance) C4'-P energy: -77.836 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1562.432837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.432837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.704905 (E_RNA) where: Base-Base interactions energy: -1087.466 where: short stacking energy: -469.167 Base-Backbone interact. energy: -1.666 local terms energy: -475.572789 where: bonds (distance) C4'-P energy: -79.981 bonds (distance) P-C4' energy: -88.437 flat angles C4'-P-C4' energy: -107.083 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -132.340 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1542.717739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.717739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.895323 (E_RNA) where: Base-Base interactions energy: -1048.822 where: short stacking energy: -470.765 Base-Backbone interact. energy: -1.229 local terms energy: -493.844483 where: bonds (distance) C4'-P energy: -91.752 bonds (distance) P-C4' energy: -94.722 flat angles C4'-P-C4' energy: -107.194 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -140.331 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1465.696749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.696749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.111970 (E_RNA) where: Base-Base interactions energy: -998.672 where: short stacking energy: -451.831 Base-Backbone interact. energy: -1.308 local terms energy: -469.132711 where: bonds (distance) C4'-P energy: -92.661 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -68.644 tors. eta vs tors. theta energy: -129.280 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1424.935442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.935442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.008508 (E_RNA) where: Base-Base interactions energy: -986.974 where: short stacking energy: -448.731 Base-Backbone interact. energy: 1.708 local terms energy: -440.742462 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -90.015 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -128.190 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1333.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.324477 (E_RNA) where: Base-Base interactions energy: -888.130 where: short stacking energy: -377.074 Base-Backbone interact. energy: -0.097 local terms energy: -447.097666 where: bonds (distance) C4'-P energy: -87.678 bonds (distance) P-C4' energy: -87.539 flat angles C4'-P-C4' energy: -95.769 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -112.943 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1260.178256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.178256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.919880 (E_RNA) where: Base-Base interactions energy: -854.422 where: short stacking energy: -391.808 Base-Backbone interact. energy: 1.765 local terms energy: -408.262607 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -84.031 flat angles P-C4'-P energy: -59.390 tors. eta vs tors. theta energy: -102.463 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1221.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.587380 (E_RNA) where: Base-Base interactions energy: -817.989 where: short stacking energy: -350.188 Base-Backbone interact. energy: -2.193 local terms energy: -403.405064 where: bonds (distance) C4'-P energy: -89.939 bonds (distance) P-C4' energy: -83.786 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -83.023 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1178.445629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.445629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.246065 (E_RNA) where: Base-Base interactions energy: -817.510 where: short stacking energy: -354.192 Base-Backbone interact. energy: 1.227 local terms energy: -367.962684 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1110.259078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.259078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.132572 (E_RNA) where: Base-Base interactions energy: -763.561 where: short stacking energy: -297.269 Base-Backbone interact. energy: -0.933 local terms energy: -346.638601 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -79.276 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1045.765727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.765727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.859841 (E_RNA) where: Base-Base interactions energy: -719.347 where: short stacking energy: -300.785 Base-Backbone interact. energy: 0.438 local terms energy: -327.951049 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -78.892 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1573.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.197043 (E_RNA) where: Base-Base interactions energy: -1091.747 where: short stacking energy: -463.953 Base-Backbone interact. energy: -0.973 local terms energy: -481.477945 where: bonds (distance) C4'-P energy: -88.166 bonds (distance) P-C4' energy: -90.559 flat angles C4'-P-C4' energy: -103.953 flat angles P-C4'-P energy: -67.194 tors. eta vs tors. theta energy: -131.606 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1537.690289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.690289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.437184 (E_RNA) where: Base-Base interactions energy: -1044.404 where: short stacking energy: -451.924 Base-Backbone interact. energy: -0.343 local terms energy: -494.689868 where: bonds (distance) C4'-P energy: -91.520 bonds (distance) P-C4' energy: -89.267 flat angles C4'-P-C4' energy: -107.209 flat angles P-C4'-P energy: -73.979 tors. eta vs tors. theta energy: -132.715 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1475.319211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.319211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.929694 (E_RNA) where: Base-Base interactions energy: -995.418 where: short stacking energy: -436.829 Base-Backbone interact. energy: -1.190 local terms energy: -480.321295 where: bonds (distance) C4'-P energy: -87.366 bonds (distance) P-C4' energy: -91.343 flat angles C4'-P-C4' energy: -99.317 flat angles P-C4'-P energy: -68.676 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1413.476139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.476139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.039543 (E_RNA) where: Base-Base interactions energy: -967.746 where: short stacking energy: -436.452 Base-Backbone interact. energy: -0.874 local terms energy: -447.418941 where: bonds (distance) C4'-P energy: -78.956 bonds (distance) P-C4' energy: -88.803 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -122.643 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1291.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.957310 (E_RNA) where: Base-Base interactions energy: -866.587 where: short stacking energy: -405.674 Base-Backbone interact. energy: -0.818 local terms energy: -426.552697 where: bonds (distance) C4'-P energy: -82.744 bonds (distance) P-C4' energy: -81.182 flat angles C4'-P-C4' energy: -97.081 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1287.850329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.850329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.475321 (E_RNA) where: Base-Base interactions energy: -883.912 where: short stacking energy: -385.076 Base-Backbone interact. energy: -1.543 local terms energy: -403.020197 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -100.359 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1216.869628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.869628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.756315 (E_RNA) where: Base-Base interactions energy: -835.122 where: short stacking energy: -363.759 Base-Backbone interact. energy: -1.074 local terms energy: -383.560586 where: bonds (distance) C4'-P energy: -78.526 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1230.760960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.760960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.136558 (E_RNA) where: Base-Base interactions energy: -847.351 where: short stacking energy: -357.414 Base-Backbone interact. energy: -0.338 local terms energy: -384.448245 where: bonds (distance) C4'-P energy: -70.919 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -89.377 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1097.912318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.912318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.145359 (E_RNA) where: Base-Base interactions energy: -749.194 where: short stacking energy: -308.005 Base-Backbone interact. energy: -2.780 local terms energy: -347.171633 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1016.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.775577 (E_RNA) where: Base-Base interactions energy: -716.908 where: short stacking energy: -312.473 Base-Backbone interact. energy: 2.423 local terms energy: -310.290216 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1586.554306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.554306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.863117 (E_RNA) where: Base-Base interactions energy: -1098.795 where: short stacking energy: -468.460 Base-Backbone interact. energy: 0.573 local terms energy: -489.641043 where: bonds (distance) C4'-P energy: -87.663 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -102.937 flat angles P-C4'-P energy: -71.959 tors. eta vs tors. theta energy: -135.527 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1539.436119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.436119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.115069 (E_RNA) where: Base-Base interactions energy: -1056.416 where: short stacking energy: -470.394 Base-Backbone interact. energy: -1.543 local terms energy: -483.155674 where: bonds (distance) C4'-P energy: -89.936 bonds (distance) P-C4' energy: -92.383 flat angles C4'-P-C4' energy: -94.006 flat angles P-C4'-P energy: -66.270 tors. eta vs tors. theta energy: -140.560 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1460.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.653008 (E_RNA) where: Base-Base interactions energy: -993.582 where: short stacking energy: -421.066 Base-Backbone interact. energy: -2.489 local terms energy: -466.582923 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -93.506 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -63.665 tors. eta vs tors. theta energy: -122.242 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1393.266653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.266653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.332303 (E_RNA) where: Base-Base interactions energy: -958.552 where: short stacking energy: -419.893 Base-Backbone interact. energy: -0.319 local terms energy: -435.461612 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -89.008 flat angles C4'-P-C4' energy: -88.332 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -124.249 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1326.567534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.567534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.459526 (E_RNA) where: Base-Base interactions energy: -914.841 where: short stacking energy: -399.256 Base-Backbone interact. energy: -0.524 local terms energy: -413.094349 where: bonds (distance) C4'-P energy: -86.382 bonds (distance) P-C4' energy: -80.136 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 1.892 (S_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: 91 Temperature: 1.150000 Total energy: -1309.629563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.629563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.580014 (E_RNA) where: Base-Base interactions energy: -904.163 where: short stacking energy: -392.060 Base-Backbone interact. energy: -0.805 local terms energy: -405.612401 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -97.307 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -109.664 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1219.901998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.901998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.274702 (E_RNA) where: Base-Base interactions energy: -839.613 where: short stacking energy: -346.312 Base-Backbone interact. energy: -4.527 local terms energy: -377.134574 where: bonds (distance) C4'-P energy: -74.517 bonds (distance) P-C4' energy: -86.061 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1236.982495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.982495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.783944 (E_RNA) where: Base-Base interactions energy: -860.949 where: short stacking energy: -355.347 Base-Backbone interact. energy: 0.651 local terms energy: -378.486188 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -83.302 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -90.740 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1119.475012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.475012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.373266 (E_RNA) where: Base-Base interactions energy: -779.865 where: short stacking energy: -322.450 Base-Backbone interact. energy: 0.077 local terms energy: -340.584905 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -92.860 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1078.633213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.633213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.908330 (E_RNA) where: Base-Base interactions energy: -740.631 where: short stacking energy: -293.491 Base-Backbone interact. energy: -3.066 local terms energy: -336.211533 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1579.922582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.922582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.055307 (E_RNA) where: Base-Base interactions energy: -1086.752 where: short stacking energy: -457.369 Base-Backbone interact. energy: -1.595 local terms energy: -493.707962 where: bonds (distance) C4'-P energy: -96.450 bonds (distance) P-C4' energy: -95.459 flat angles C4'-P-C4' energy: -96.456 flat angles P-C4'-P energy: -70.241 tors. eta vs tors. theta energy: -135.101 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1512.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.057907 (E_RNA) where: Base-Base interactions energy: -1034.073 where: short stacking energy: -443.537 Base-Backbone interact. energy: -2.632 local terms energy: -477.352379 where: bonds (distance) C4'-P energy: -90.165 bonds (distance) P-C4' energy: -96.004 flat angles C4'-P-C4' energy: -101.328 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -125.901 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1453.342821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.342821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.375911 (E_RNA) where: Base-Base interactions energy: -1006.636 where: short stacking energy: -454.536 Base-Backbone interact. energy: -0.969 local terms energy: -447.771215 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -84.654 flat angles C4'-P-C4' energy: -98.772 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -129.400 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1390.104883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.104883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.748805 (E_RNA) where: Base-Base interactions energy: -954.013 where: short stacking energy: -422.905 Base-Backbone interact. energy: -0.387 local terms energy: -438.349143 where: bonds (distance) C4'-P energy: -88.188 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -96.395 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1360.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.768930 (E_RNA) where: Base-Base interactions energy: -925.678 where: short stacking energy: -423.825 Base-Backbone interact. energy: -1.279 local terms energy: -436.811856 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -94.984 flat angles C4'-P-C4' energy: -96.977 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1271.341360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.341360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.166085 (E_RNA) where: Base-Base interactions energy: -856.100 where: short stacking energy: -351.438 Base-Backbone interact. energy: -1.285 local terms energy: -415.781024 where: bonds (distance) C4'-P energy: -78.730 bonds (distance) P-C4' energy: -78.266 flat angles C4'-P-C4' energy: -102.539 flat angles P-C4'-P energy: -65.372 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1237.863117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.863117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.109225 (E_RNA) where: Base-Base interactions energy: -840.806 where: short stacking energy: -358.479 Base-Backbone interact. energy: -2.208 local terms energy: -396.095356 where: bonds (distance) C4'-P energy: -80.693 bonds (distance) P-C4' energy: -85.434 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -101.234 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1127.422573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.422573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.172761 (E_RNA) where: Base-Base interactions energy: -778.696 where: short stacking energy: -323.144 Base-Backbone interact. energy: -1.902 local terms energy: -348.574899 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -79.642 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1133.242749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.242749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.645155 (E_RNA) where: Base-Base interactions energy: -787.230 where: short stacking energy: -320.572 Base-Backbone interact. energy: -1.087 local terms energy: -346.328368 where: bonds (distance) C4'-P energy: -80.106 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1072.541598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.541598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.573427 (E_RNA) where: Base-Base interactions energy: -727.547 where: short stacking energy: -299.732 Base-Backbone interact. energy: -1.402 local terms energy: -346.625124 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1576.020015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.020015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.109593 (E_RNA) where: Base-Base interactions energy: -1092.167 where: short stacking energy: -452.282 Base-Backbone interact. energy: -1.620 local terms energy: -484.322324 where: bonds (distance) C4'-P energy: -93.716 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -105.834 flat angles P-C4'-P energy: -68.271 tors. eta vs tors. theta energy: -134.004 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1522.435452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.435452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.195763 (E_RNA) where: Base-Base interactions energy: -1066.040 where: short stacking energy: -457.992 Base-Backbone interact. energy: -0.398 local terms energy: -458.757261 where: bonds (distance) C4'-P energy: -78.614 bonds (distance) P-C4' energy: -83.717 flat angles C4'-P-C4' energy: -96.826 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -140.724 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1447.202309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.202309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.108416 (E_RNA) where: Base-Base interactions energy: -989.808 where: short stacking energy: -459.154 Base-Backbone interact. energy: 4.921 local terms energy: -463.222162 where: bonds (distance) C4'-P energy: -88.519 bonds (distance) P-C4' energy: -93.531 flat angles C4'-P-C4' energy: -95.325 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -127.683 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1400.908087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.908087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.684424 (E_RNA) where: Base-Base interactions energy: -946.173 where: short stacking energy: -420.489 Base-Backbone interact. energy: -0.908 local terms energy: -454.603119 where: bonds (distance) C4'-P energy: -80.277 bonds (distance) P-C4' energy: -91.055 flat angles C4'-P-C4' energy: -93.750 flat angles P-C4'-P energy: -67.405 tors. eta vs tors. theta energy: -122.116 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1329.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.716061 (E_RNA) where: Base-Base interactions energy: -921.986 where: short stacking energy: -405.447 Base-Backbone interact. energy: -0.964 local terms energy: -407.766404 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -95.731 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -102.153 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1300.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.241657 (E_RNA) where: Base-Base interactions energy: -894.881 where: short stacking energy: -382.257 Base-Backbone interact. energy: -1.081 local terms energy: -405.279796 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -82.932 flat angles C4'-P-C4' energy: -83.423 flat angles P-C4'-P energy: -58.205 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1216.227339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.227339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.293828 (E_RNA) where: Base-Base interactions energy: -819.965 where: short stacking energy: -344.987 Base-Backbone interact. energy: -1.627 local terms energy: -396.701716 where: bonds (distance) C4'-P energy: -80.198 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -91.429 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1145.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.606430 (E_RNA) where: Base-Base interactions energy: -799.294 where: short stacking energy: -350.539 Base-Backbone interact. energy: -1.644 local terms energy: -345.668273 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1179.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.508022 (E_RNA) where: Base-Base interactions energy: -810.056 where: short stacking energy: -349.349 Base-Backbone interact. energy: -0.242 local terms energy: -370.209749 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1042.446731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.446731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.710012 (E_RNA) where: Base-Base interactions energy: -725.730 where: short stacking energy: -297.534 Base-Backbone interact. energy: -0.690 local terms energy: -318.290480 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1576.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.144095 (E_RNA) where: Base-Base interactions energy: -1076.312 where: short stacking energy: -473.333 Base-Backbone interact. energy: -1.772 local terms energy: -500.060526 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -92.935 flat angles C4'-P-C4' energy: -99.866 flat angles P-C4'-P energy: -75.175 tors. eta vs tors. theta energy: -142.619 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1552.992671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.992671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.673023 (E_RNA) where: Base-Base interactions energy: -1061.959 where: short stacking energy: -446.993 Base-Backbone interact. energy: -2.327 local terms energy: -489.386861 where: bonds (distance) C4'-P energy: -96.648 bonds (distance) P-C4' energy: -90.004 flat angles C4'-P-C4' energy: -106.839 flat angles P-C4'-P energy: -61.170 tors. eta vs tors. theta energy: -134.726 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1466.675705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.675705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.312004 (E_RNA) where: Base-Base interactions energy: -1032.347 where: short stacking energy: -463.806 Base-Backbone interact. energy: 0.029 local terms energy: -434.993647 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -97.473 flat angles C4'-P-C4' energy: -101.097 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -130.929 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1412.414434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.414434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.615530 (E_RNA) where: Base-Base interactions energy: -965.668 where: short stacking energy: -424.616 Base-Backbone interact. energy: -2.957 local terms energy: -444.990574 where: bonds (distance) C4'-P energy: -83.593 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -97.706 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -126.889 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1336.311635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.311635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.612746 (E_RNA) where: Base-Base interactions energy: -905.683 where: short stacking energy: -396.344 Base-Backbone interact. energy: -0.283 local terms energy: -432.646004 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -94.575 flat angles P-C4'-P energy: -69.191 tors. eta vs tors. theta energy: -108.149 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1265.147687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.147687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.537385 (E_RNA) where: Base-Base interactions energy: -887.795 where: short stacking energy: -375.366 Base-Backbone interact. energy: -2.983 local terms energy: -375.759507 where: bonds (distance) C4'-P energy: -79.301 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -88.567 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1169.196722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.196722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.380704 (E_RNA) where: Base-Base interactions energy: -779.706 where: short stacking energy: -341.127 Base-Backbone interact. energy: -0.334 local terms energy: -391.340592 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -86.182 flat angles P-C4'-P energy: -63.445 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1172.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.911683 (E_RNA) where: Base-Base interactions energy: -818.428 where: short stacking energy: -349.543 Base-Backbone interact. energy: 1.509 local terms energy: -357.993212 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1078.393519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.393519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.818923 (E_RNA) where: Base-Base interactions energy: -739.697 where: short stacking energy: -299.613 Base-Backbone interact. energy: -3.085 local terms energy: -338.036682 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -69.512 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1134.147316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.147316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.986232 (E_RNA) where: Base-Base interactions energy: -795.864 where: short stacking energy: -329.558 Base-Backbone interact. energy: -1.567 local terms energy: -338.555941 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -83.290 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1590.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.958422 (E_RNA) where: Base-Base interactions energy: -1093.359 where: short stacking energy: -487.915 Base-Backbone interact. energy: -1.793 local terms energy: -496.806866 where: bonds (distance) C4'-P energy: -91.383 bonds (distance) P-C4' energy: -90.140 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -142.497 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1545.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.154380 (E_RNA) where: Base-Base interactions energy: -1044.795 where: short stacking energy: -464.579 Base-Backbone interact. energy: -0.105 local terms energy: -501.254674 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -94.214 flat angles C4'-P-C4' energy: -102.998 flat angles P-C4'-P energy: -69.484 tors. eta vs tors. theta energy: -134.972 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1494.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.193535 (E_RNA) where: Base-Base interactions energy: -1024.054 where: short stacking energy: -447.119 Base-Backbone interact. energy: -0.831 local terms energy: -471.309230 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -97.165 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -70.458 tors. eta vs tors. theta energy: -121.201 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1447.196628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.196628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.040083 (E_RNA) where: Base-Base interactions energy: -986.834 where: short stacking energy: -423.154 Base-Backbone interact. energy: 1.783 local terms energy: -463.988286 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -89.961 flat angles C4'-P-C4' energy: -104.674 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -117.725 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1306.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.492503 (E_RNA) where: Base-Base interactions energy: -873.618 where: short stacking energy: -384.544 Base-Backbone interact. energy: -1.370 local terms energy: -432.504302 where: bonds (distance) C4'-P energy: -84.403 bonds (distance) P-C4' energy: -94.525 flat angles C4'-P-C4' energy: -95.446 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -100.402 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1243.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.956348 (E_RNA) where: Base-Base interactions energy: -853.464 where: short stacking energy: -363.804 Base-Backbone interact. energy: -0.217 local terms energy: -391.274751 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -103.295 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1168.495023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.495023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.264390 (E_RNA) where: Base-Base interactions energy: -798.380 where: short stacking energy: -350.536 Base-Backbone interact. energy: -1.471 local terms energy: -370.412867 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -78.283 flat angles C4'-P-C4' energy: -87.572 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1162.316854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.316854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.419069 (E_RNA) where: Base-Base interactions energy: -818.139 where: short stacking energy: -342.040 Base-Backbone interact. energy: 0.692 local terms energy: -345.972449 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -83.906 flat angles C4'-P-C4' energy: -79.213 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -79.699 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1117.736676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.736676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.495009 (E_RNA) where: Base-Base interactions energy: -764.479 where: short stacking energy: -337.597 Base-Backbone interact. energy: 7.073 local terms energy: -361.089113 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -81.746 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -86.124 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1106.971066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.971066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.587835 (E_RNA) where: Base-Base interactions energy: -768.708 where: short stacking energy: -332.751 Base-Backbone interact. energy: 1.097 local terms energy: -342.976772 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -79.658 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1559.652678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.652678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.634007 (E_RNA) where: Base-Base interactions energy: -1076.062 where: short stacking energy: -454.200 Base-Backbone interact. energy: -0.991 local terms energy: -484.581065 where: bonds (distance) C4'-P energy: -93.260 bonds (distance) P-C4' energy: -78.996 flat angles C4'-P-C4' energy: -105.848 flat angles P-C4'-P energy: -74.676 tors. eta vs tors. theta energy: -131.801 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1534.437489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.437489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.503575 (E_RNA) where: Base-Base interactions energy: -1043.477 where: short stacking energy: -443.293 Base-Backbone interact. energy: -2.180 local terms energy: -489.845827 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -100.439 flat angles P-C4'-P energy: -70.466 tors. eta vs tors. theta energy: -141.544 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1454.946843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.946843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.982246 (E_RNA) where: Base-Base interactions energy: -987.415 where: short stacking energy: -444.702 Base-Backbone interact. energy: -1.517 local terms energy: -469.050353 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -86.845 flat angles C4'-P-C4' energy: -103.520 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -125.835 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1386.195990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.195990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.861379 (E_RNA) where: Base-Base interactions energy: -955.384 where: short stacking energy: -409.954 Base-Backbone interact. energy: -2.659 local terms energy: -429.818318 where: bonds (distance) C4'-P energy: -77.962 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -105.022 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -115.720 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1299.173191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.173191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.994675 (E_RNA) where: Base-Base interactions energy: -872.032 where: short stacking energy: -362.148 Base-Backbone interact. energy: -1.906 local terms energy: -426.056951 where: bonds (distance) C4'-P energy: -90.350 bonds (distance) P-C4' energy: -87.357 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -105.786 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1251.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.059285 (E_RNA) where: Base-Base interactions energy: -865.198 where: short stacking energy: -363.998 Base-Backbone interact. energy: -2.546 local terms energy: -384.315139 where: bonds (distance) C4'-P energy: -83.053 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -92.752 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -91.640 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1189.445369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.445369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.632089 (E_RNA) where: Base-Base interactions energy: -813.403 where: short stacking energy: -345.245 Base-Backbone interact. energy: -3.371 local terms energy: -373.857788 where: bonds (distance) C4'-P energy: -66.631 bonds (distance) P-C4' energy: -89.595 flat angles C4'-P-C4' energy: -83.059 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1186.289111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.289111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.327040 (E_RNA) where: Base-Base interactions energy: -827.296 where: short stacking energy: -361.209 Base-Backbone interact. energy: -0.502 local terms energy: -362.529351 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1096.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.318286 (E_RNA) where: Base-Base interactions energy: -753.772 where: short stacking energy: -314.298 Base-Backbone interact. energy: 0.387 local terms energy: -345.933030 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -88.829 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1046.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.629566 (E_RNA) where: Base-Base interactions energy: -725.989 where: short stacking energy: -296.873 Base-Backbone interact. energy: 3.539 local terms energy: -326.179815 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -78.136 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1565.789151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.789151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.585890 (E_RNA) where: Base-Base interactions energy: -1075.670 where: short stacking energy: -490.309 Base-Backbone interact. energy: -1.348 local terms energy: -490.568216 where: bonds (distance) C4'-P energy: -91.179 bonds (distance) P-C4' energy: -83.674 flat angles C4'-P-C4' energy: -100.729 flat angles P-C4'-P energy: -73.454 tors. eta vs tors. theta energy: -141.532 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1487.551035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.551035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.241881 (E_RNA) where: Base-Base interactions energy: -1014.405 where: short stacking energy: -453.091 Base-Backbone interact. energy: 0.780 local terms energy: -475.616639 where: bonds (distance) C4'-P energy: -94.146 bonds (distance) P-C4' energy: -91.444 flat angles C4'-P-C4' energy: -107.635 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -124.373 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1471.619871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.619871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.376724 (E_RNA) where: Base-Base interactions energy: -1038.441 where: short stacking energy: -421.457 Base-Backbone interact. energy: -1.756 local terms energy: -432.178890 where: bonds (distance) C4'-P energy: -80.433 bonds (distance) P-C4' energy: -84.155 flat angles C4'-P-C4' energy: -87.338 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -125.440 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1432.774500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.774500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.643385 (E_RNA) where: Base-Base interactions energy: -980.852 where: short stacking energy: -407.909 Base-Backbone interact. energy: -0.540 local terms energy: -455.251282 where: bonds (distance) C4'-P energy: -87.508 bonds (distance) P-C4' energy: -89.563 flat angles C4'-P-C4' energy: -92.395 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -126.248 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1323.149125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.149125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.826949 (E_RNA) where: Base-Base interactions energy: -887.936 where: short stacking energy: -375.587 Base-Backbone interact. energy: -0.825 local terms energy: -436.065654 where: bonds (distance) C4'-P energy: -82.136 bonds (distance) P-C4' energy: -86.747 flat angles C4'-P-C4' energy: -103.187 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -103.251 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1216.740977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.740977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.106841 (E_RNA) where: Base-Base interactions energy: -837.629 where: short stacking energy: -356.758 Base-Backbone interact. energy: -1.675 local terms energy: -378.802633 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -72.739 flat angles C4'-P-C4' energy: -83.677 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -88.148 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1229.741565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.741565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.892494 (E_RNA) where: Base-Base interactions energy: -859.257 where: short stacking energy: -364.792 Base-Backbone interact. energy: -2.023 local terms energy: -369.611948 where: bonds (distance) C4'-P energy: -86.457 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1185.675868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.741639 (E_RNA) where: Base-Base interactions energy: -824.597 where: short stacking energy: -335.655 Base-Backbone interact. energy: 3.956 local terms energy: -367.100635 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -78.207 flat angles C4'-P-C4' energy: -87.842 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -75.368 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1153.856699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.856699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.043301 (E_RNA) where: Base-Base interactions energy: -793.940 where: short stacking energy: -323.298 Base-Backbone interact. energy: -2.082 local terms energy: -359.021316 where: bonds (distance) C4'-P energy: -77.582 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1072.237921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.878052 (E_RNA) where: Base-Base interactions energy: -763.943 where: short stacking energy: -309.364 Base-Backbone interact. energy: -1.125 local terms energy: -308.809889 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1616.162374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.162374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.897110 (E_RNA) where: Base-Base interactions energy: -1130.178 where: short stacking energy: -488.234 Base-Backbone interact. energy: -0.627 local terms energy: -487.091134 where: bonds (distance) C4'-P energy: -97.652 bonds (distance) P-C4' energy: -81.420 flat angles C4'-P-C4' energy: -96.011 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -141.583 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1514.351168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.351168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.580726 (E_RNA) where: Base-Base interactions energy: -1031.233 where: short stacking energy: -452.237 Base-Backbone interact. energy: 0.022 local terms energy: -485.370133 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -87.577 flat angles C4'-P-C4' energy: -103.324 flat angles P-C4'-P energy: -80.213 tors. eta vs tors. theta energy: -128.505 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1444.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.920387 (E_RNA) where: Base-Base interactions energy: -975.692 where: short stacking energy: -430.140 Base-Backbone interact. energy: -0.869 local terms energy: -469.359207 where: bonds (distance) C4'-P energy: -91.823 bonds (distance) P-C4' energy: -96.599 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -115.888 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1461.601663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.601663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.733353 (E_RNA) where: Base-Base interactions energy: -1007.644 where: short stacking energy: -439.639 Base-Backbone interact. energy: -2.758 local terms energy: -454.331511 where: bonds (distance) C4'-P energy: -87.142 bonds (distance) P-C4' energy: -72.020 flat angles C4'-P-C4' energy: -101.815 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -120.771 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1310.647033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.647033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.772679 (E_RNA) where: Base-Base interactions energy: -891.372 where: short stacking energy: -397.162 Base-Backbone interact. energy: -1.221 local terms energy: -419.178823 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -80.516 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1205.838321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.838321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.024480 (E_RNA) where: Base-Base interactions energy: -831.942 where: short stacking energy: -351.378 Base-Backbone interact. energy: -2.615 local terms energy: -373.466992 where: bonds (distance) C4'-P energy: -79.059 bonds (distance) P-C4' energy: -83.067 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1230.202576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.202576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.845012 (E_RNA) where: Base-Base interactions energy: -845.239 where: short stacking energy: -366.152 Base-Backbone interact. energy: -1.035 local terms energy: -386.570149 where: bonds (distance) C4'-P energy: -90.700 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1193.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.539527 (E_RNA) where: Base-Base interactions energy: -830.879 where: short stacking energy: -344.290 Base-Backbone interact. energy: -0.971 local terms energy: -362.689369 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -82.997 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1131.681227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.681227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.440371 (E_RNA) where: Base-Base interactions energy: -797.746 where: short stacking energy: -343.209 Base-Backbone interact. energy: 0.468 local terms energy: -335.161881 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1067.598317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.598317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.947764 (E_RNA) where: Base-Base interactions energy: -737.371 where: short stacking energy: -314.198 Base-Backbone interact. energy: -0.604 local terms energy: -330.972374 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1582.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.208698 (E_RNA) where: Base-Base interactions energy: -1071.897 where: short stacking energy: -457.311 Base-Backbone interact. energy: -1.792 local terms energy: -510.520328 where: bonds (distance) C4'-P energy: -93.112 bonds (distance) P-C4' energy: -98.204 flat angles C4'-P-C4' energy: -105.550 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -143.292 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1514.869415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.826296 (E_RNA) where: Base-Base interactions energy: -1037.048 where: short stacking energy: -461.803 Base-Backbone interact. energy: -1.388 local terms energy: -477.390236 where: bonds (distance) C4'-P energy: -84.478 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -75.283 tors. eta vs tors. theta energy: -128.053 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1432.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.357242 (E_RNA) where: Base-Base interactions energy: -988.293 where: short stacking energy: -430.899 Base-Backbone interact. energy: 1.460 local terms energy: -448.524439 where: bonds (distance) C4'-P energy: -78.418 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -103.511 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -130.284 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1407.389657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.389657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.416794 (E_RNA) where: Base-Base interactions energy: -952.748 where: short stacking energy: -417.698 Base-Backbone interact. energy: -1.950 local terms energy: -454.718986 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -84.500 flat angles C4'-P-C4' energy: -98.935 flat angles P-C4'-P energy: -66.415 tors. eta vs tors. theta energy: -121.709 Dist. restrs. and SS energy: 2.027 (S_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: 99 Temperature: 1.100000 Total energy: -1320.865431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.865431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.377165 (E_RNA) where: Base-Base interactions energy: -873.887 where: short stacking energy: -388.729 Base-Backbone interact. energy: -2.755 local terms energy: -447.735796 where: bonds (distance) C4'-P energy: -94.297 bonds (distance) P-C4' energy: -84.262 flat angles C4'-P-C4' energy: -96.765 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -109.210 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1234.024344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.024344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.068447 (E_RNA) where: Base-Base interactions energy: -834.758 where: short stacking energy: -364.394 Base-Backbone interact. energy: -1.840 local terms energy: -399.469678 where: bonds (distance) C4'-P energy: -79.869 bonds (distance) P-C4' energy: -90.386 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -93.009 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1215.759354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.759354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.127363 (E_RNA) where: Base-Base interactions energy: -824.244 where: short stacking energy: -367.959 Base-Backbone interact. energy: -2.094 local terms energy: -390.789783 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -65.002 tors. eta vs tors. theta energy: -101.510 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1171.672158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.655605 (E_RNA) where: Base-Base interactions energy: -802.265 where: short stacking energy: -338.961 Base-Backbone interact. energy: -1.317 local terms energy: -370.074173 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -84.250 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -88.602 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1131.960882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.960882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.824281 (E_RNA) where: Base-Base interactions energy: -789.339 where: short stacking energy: -340.443 Base-Backbone interact. energy: -1.788 local terms energy: -341.697289 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1072.580263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.580263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.966688 (E_RNA) where: Base-Base interactions energy: -719.361 where: short stacking energy: -310.337 Base-Backbone interact. energy: -0.728 local terms energy: -353.877533 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -81.895 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1587.316883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.316883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.614544 (E_RNA) where: Base-Base interactions energy: -1100.068 where: short stacking energy: -462.354 Base-Backbone interact. energy: 0.302 local terms energy: -490.848545 where: bonds (distance) C4'-P energy: -95.975 bonds (distance) P-C4' energy: -92.312 flat angles C4'-P-C4' energy: -100.362 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -139.722 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1526.528546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.528546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.400108 (E_RNA) where: Base-Base interactions energy: -1048.581 where: short stacking energy: -462.495 Base-Backbone interact. energy: 1.341 local terms energy: -481.160376 where: bonds (distance) C4'-P energy: -97.161 bonds (distance) P-C4' energy: -86.354 flat angles C4'-P-C4' energy: -93.919 flat angles P-C4'-P energy: -73.941 tors. eta vs tors. theta energy: -129.785 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1488.664706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.664706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.910545 (E_RNA) where: Base-Base interactions energy: -1027.545 where: short stacking energy: -457.853 Base-Backbone interact. energy: -3.062 local terms energy: -460.303589 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -90.103 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -67.232 tors. eta vs tors. theta energy: -133.209 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1402.989603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.989603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.526309 (E_RNA) where: Base-Base interactions energy: -938.940 where: short stacking energy: -415.798 Base-Backbone interact. energy: 0.262 local terms energy: -468.848717 where: bonds (distance) C4'-P energy: -90.306 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -103.621 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -121.022 Dist. restrs. and SS energy: 4.537 (S_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: 100 Temperature: 1.100000 Total energy: -1280.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.236040 (E_RNA) where: Base-Base interactions energy: -887.938 where: short stacking energy: -384.696 Base-Backbone interact. energy: -1.030 local terms energy: -395.268403 where: bonds (distance) C4'-P energy: -87.769 bonds (distance) P-C4' energy: -80.053 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1245.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.925949 (E_RNA) where: Base-Base interactions energy: -861.695 where: short stacking energy: -386.015 Base-Backbone interact. energy: 1.746 local terms energy: -385.977079 where: bonds (distance) C4'-P energy: -80.758 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -90.601 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1225.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.522729 (E_RNA) where: Base-Base interactions energy: -836.813 where: short stacking energy: -362.098 Base-Backbone interact. energy: -1.549 local terms energy: -388.160800 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -81.459 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1193.663949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.663949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.090581 (E_RNA) where: Base-Base interactions energy: -820.036 where: short stacking energy: -346.445 Base-Backbone interact. energy: -2.900 local terms energy: -373.154887 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -94.927 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -89.805 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1106.088154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.412087 (E_RNA) where: Base-Base interactions energy: -749.609 where: short stacking energy: -322.698 Base-Backbone interact. energy: 6.491 local terms energy: -364.294578 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -94.500 flat angles C4'-P-C4' energy: -75.460 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1091.345204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.345204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.187932 (E_RNA) where: Base-Base interactions energy: -736.122 where: short stacking energy: -316.445 Base-Backbone interact. energy: -1.462 local terms energy: -355.604164 where: bonds (distance) C4'-P energy: -70.924 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1605.123824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.123824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.035267 (E_RNA) where: Base-Base interactions energy: -1105.714 where: short stacking energy: -486.513 Base-Backbone interact. energy: -1.316 local terms energy: -500.004710 where: bonds (distance) C4'-P energy: -95.666 bonds (distance) P-C4' energy: -86.026 flat angles C4'-P-C4' energy: -102.389 flat angles P-C4'-P energy: -74.362 tors. eta vs tors. theta energy: -141.562 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. 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: -1514.309535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.309535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.193214 (E_RNA) where: Base-Base interactions energy: -1042.765 where: short stacking energy: -459.528 Base-Backbone interact. energy: -1.542 local terms energy: -472.886332 where: bonds (distance) C4'-P energy: -85.864 bonds (distance) P-C4' energy: -82.687 flat angles C4'-P-C4' energy: -107.573 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -134.839 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1505.218238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.218238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.540595 (E_RNA) where: Base-Base interactions energy: -1040.530 where: short stacking energy: -458.234 Base-Backbone interact. energy: -1.060 local terms energy: -464.950500 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -89.338 flat angles C4'-P-C4' energy: -86.893 flat angles P-C4'-P energy: -72.074 tors. eta vs tors. theta energy: -127.049 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1417.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.953703 (E_RNA) where: Base-Base interactions energy: -965.981 where: short stacking energy: -438.053 Base-Backbone interact. energy: -0.102 local terms energy: -452.870722 where: bonds (distance) C4'-P energy: -89.866 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -124.932 Dist. restrs. and SS energy: 1.554 (S_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: 101 Temperature: 1.100000 Total energy: -1319.651028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.651028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.758822 (E_RNA) where: Base-Base interactions energy: -886.931 where: short stacking energy: -382.537 Base-Backbone interact. energy: -0.825 local terms energy: -433.003104 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -84.648 flat angles C4'-P-C4' energy: -97.659 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -106.086 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1290.223384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.223384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.412900 (E_RNA) where: Base-Base interactions energy: -884.323 where: short stacking energy: -393.277 Base-Backbone interact. energy: -2.942 local terms energy: -404.147745 where: bonds (distance) C4'-P energy: -81.420 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -103.492 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1172.235092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.235092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.368736 (E_RNA) where: Base-Base interactions energy: -809.204 where: short stacking energy: -339.925 Base-Backbone interact. energy: -1.475 local terms energy: -362.689224 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1209.316299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.316299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.605472 (E_RNA) where: Base-Base interactions energy: -840.261 where: short stacking energy: -368.690 Base-Backbone interact. energy: -2.965 local terms energy: -367.379433 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -78.296 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -98.431 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1128.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.251271 (E_RNA) where: Base-Base interactions energy: -769.615 where: short stacking energy: -322.219 Base-Backbone interact. energy: 4.642 local terms energy: -365.277822 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -79.178 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -82.667 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1104.601962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.601962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.565598 (E_RNA) where: Base-Base interactions energy: -779.599 where: short stacking energy: -329.833 Base-Backbone interact. energy: -1.783 local terms energy: -324.183058 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -86.932 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1582.343231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.343231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.189389 (E_RNA) where: Base-Base interactions energy: -1083.039 where: short stacking energy: -468.172 Base-Backbone interact. energy: -0.520 local terms energy: -499.630301 where: bonds (distance) C4'-P energy: -95.789 bonds (distance) P-C4' energy: -91.708 flat angles C4'-P-C4' energy: -107.031 flat angles P-C4'-P energy: -69.753 tors. eta vs tors. theta energy: -135.350 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1498.220437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.220437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.520670 (E_RNA) where: Base-Base interactions energy: -1016.759 where: short stacking energy: -451.860 Base-Backbone interact. energy: -1.706 local terms energy: -481.055832 where: bonds (distance) C4'-P energy: -94.440 bonds (distance) P-C4' energy: -84.911 flat angles C4'-P-C4' energy: -105.264 flat angles P-C4'-P energy: -60.113 tors. eta vs tors. theta energy: -136.329 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1480.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.482398 (E_RNA) where: Base-Base interactions energy: -1012.008 where: short stacking energy: -454.330 Base-Backbone interact. energy: 1.430 local terms energy: -471.904340 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -96.910 flat angles C4'-P-C4' energy: -98.693 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -130.712 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1400.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.020289 (E_RNA) where: Base-Base interactions energy: -966.025 where: short stacking energy: -438.508 Base-Backbone interact. energy: -2.095 local terms energy: -433.899902 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -83.187 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -130.290 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1358.390241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.390241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.461118 (E_RNA) where: Base-Base interactions energy: -936.201 where: short stacking energy: -418.639 Base-Backbone interact. energy: -3.270 local terms energy: -419.989707 where: bonds (distance) C4'-P energy: -71.639 bonds (distance) P-C4' energy: -93.705 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -116.662 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1275.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.004403 (E_RNA) where: Base-Base interactions energy: -861.581 where: short stacking energy: -376.572 Base-Backbone interact. energy: -2.236 local terms energy: -413.186896 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1236.750710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.750710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.648556 (E_RNA) where: Base-Base interactions energy: -834.486 where: short stacking energy: -361.565 Base-Backbone interact. energy: 6.384 local terms energy: -410.546239 where: bonds (distance) C4'-P energy: -81.731 bonds (distance) P-C4' energy: -88.027 flat angles C4'-P-C4' energy: -87.454 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1135.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.904557 (E_RNA) where: Base-Base interactions energy: -757.320 where: short stacking energy: -301.694 Base-Backbone interact. energy: 8.774 local terms energy: -388.358555 where: bonds (distance) C4'-P energy: -83.180 bonds (distance) P-C4' energy: -88.067 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1137.950287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.950287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.573315 (E_RNA) where: Base-Base interactions energy: -770.924 where: short stacking energy: -305.823 Base-Backbone interact. energy: 3.817 local terms energy: -374.466371 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -88.124 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -65.304 tors. eta vs tors. theta energy: -80.643 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1105.748064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.748064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.674082 (E_RNA) where: Base-Base interactions energy: -738.462 where: short stacking energy: -313.641 Base-Backbone interact. energy: -1.328 local terms energy: -366.884503 where: bonds (distance) C4'-P energy: -74.223 bonds (distance) P-C4' energy: -84.070 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1592.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.864771 (E_RNA) where: Base-Base interactions energy: -1090.777 where: short stacking energy: -464.979 Base-Backbone interact. energy: 1.205 local terms energy: -504.292303 where: bonds (distance) C4'-P energy: -90.075 bonds (distance) P-C4' energy: -105.961 flat angles C4'-P-C4' energy: -102.993 flat angles P-C4'-P energy: -67.827 tors. eta vs tors. theta energy: -137.435 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1495.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.430138 (E_RNA) where: Base-Base interactions energy: -1017.531 where: short stacking energy: -449.828 Base-Backbone interact. energy: -0.493 local terms energy: -478.406009 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -101.448 flat angles C4'-P-C4' energy: -108.356 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -130.408 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1497.156188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.232029 (E_RNA) where: Base-Base interactions energy: -1045.676 where: short stacking energy: -459.120 Base-Backbone interact. energy: -1.778 local terms energy: -451.777889 where: bonds (distance) C4'-P energy: -83.439 bonds (distance) P-C4' energy: -87.109 flat angles C4'-P-C4' energy: -93.827 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -123.685 Dist. restrs. and SS energy: 2.076 (S_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: -1381.721280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.721280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.137271 (E_RNA) where: Base-Base interactions energy: -942.319 where: short stacking energy: -409.228 Base-Backbone interact. energy: -1.322 local terms energy: -439.496135 where: bonds (distance) C4'-P energy: -89.822 bonds (distance) P-C4' energy: -92.009 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -105.829 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1375.555482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.555482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.138377 (E_RNA) where: Base-Base interactions energy: -937.759 where: short stacking energy: -411.765 Base-Backbone interact. energy: -1.230 local terms energy: -439.149478 where: bonds (distance) C4'-P energy: -80.217 bonds (distance) P-C4' energy: -92.143 flat angles C4'-P-C4' energy: -92.697 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -117.036 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1283.030090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.030090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.914339 (E_RNA) where: Base-Base interactions energy: -881.620 where: short stacking energy: -375.266 Base-Backbone interact. energy: -2.776 local terms energy: -399.518045 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -81.810 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -101.958 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1245.135108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.135108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.624472 (E_RNA) where: Base-Base interactions energy: -859.125 where: short stacking energy: -362.559 Base-Backbone interact. energy: 5.432 local terms energy: -394.931299 where: bonds (distance) C4'-P energy: -84.462 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1125.914993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.914993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.393366 (E_RNA) where: Base-Base interactions energy: -785.612 where: short stacking energy: -338.816 Base-Backbone interact. energy: -1.547 local terms energy: -340.233840 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -73.381 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1076.872116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.872116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.420477 (E_RNA) where: Base-Base interactions energy: -755.342 where: short stacking energy: -322.816 Base-Backbone interact. energy: -0.197 local terms energy: -322.881612 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1139.548373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.548373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.151171 (E_RNA) where: Base-Base interactions energy: -796.154 where: short stacking energy: -328.953 Base-Backbone interact. energy: -0.528 local terms energy: -345.469757 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -91.329 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -98.268 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1585.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.663790 (E_RNA) where: Base-Base interactions energy: -1095.381 where: short stacking energy: -465.965 Base-Backbone interact. energy: -2.906 local terms energy: -488.377550 where: bonds (distance) C4'-P energy: -87.508 bonds (distance) P-C4' energy: -98.032 flat angles C4'-P-C4' energy: -99.467 flat angles P-C4'-P energy: -65.798 tors. eta vs tors. theta energy: -137.572 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1488.158545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.158545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.141990 (E_RNA) where: Base-Base interactions energy: -1009.808 where: short stacking energy: -459.620 Base-Backbone interact. energy: 0.350 local terms energy: -479.684464 where: bonds (distance) C4'-P energy: -85.947 bonds (distance) P-C4' energy: -94.874 flat angles C4'-P-C4' energy: -100.660 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -129.055 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1448.767300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.767300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.969728 (E_RNA) where: Base-Base interactions energy: -998.735 where: short stacking energy: -439.442 Base-Backbone interact. energy: 2.246 local terms energy: -453.480856 where: bonds (distance) C4'-P energy: -82.739 bonds (distance) P-C4' energy: -97.702 flat angles C4'-P-C4' energy: -96.017 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -111.559 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1403.760709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.760709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.660122 (E_RNA) where: Base-Base interactions energy: -965.302 where: short stacking energy: -426.164 Base-Backbone interact. energy: -1.293 local terms energy: -440.066010 where: bonds (distance) C4'-P energy: -82.595 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -93.660 flat angles P-C4'-P energy: -55.209 tors. eta vs tors. theta energy: -128.157 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1373.563425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.563425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.921210 (E_RNA) where: Base-Base interactions energy: -939.298 where: short stacking energy: -404.813 Base-Backbone interact. energy: -1.624 local terms energy: -433.999272 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -82.623 flat angles C4'-P-C4' energy: -81.833 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -119.809 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1275.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.896000 (E_RNA) where: Base-Base interactions energy: -856.579 where: short stacking energy: -373.800 Base-Backbone interact. energy: -0.087 local terms energy: -420.229488 where: bonds (distance) C4'-P energy: -87.328 bonds (distance) P-C4' energy: -83.342 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -106.073 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1267.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.937590 (E_RNA) where: Base-Base interactions energy: -870.868 where: short stacking energy: -370.438 Base-Backbone interact. energy: -1.629 local terms energy: -396.440836 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -83.079 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -94.375 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1117.380742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.380742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.485824 (E_RNA) where: Base-Base interactions energy: -776.590 where: short stacking energy: -322.564 Base-Backbone interact. energy: 7.306 local terms energy: -353.202364 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -85.697 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1116.967485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.357361 (E_RNA) where: Base-Base interactions energy: -749.893 where: short stacking energy: -304.730 Base-Backbone interact. energy: 0.196 local terms energy: -368.660597 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1080.997833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.930636 (E_RNA) where: Base-Base interactions energy: -746.235 where: short stacking energy: -311.418 Base-Backbone interact. energy: -1.498 local terms energy: -335.197872 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1590.895251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.895251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.994001 (E_RNA) where: Base-Base interactions energy: -1085.355 where: short stacking energy: -470.453 Base-Backbone interact. energy: -3.932 local terms energy: -502.706485 where: bonds (distance) C4'-P energy: -96.235 bonds (distance) P-C4' energy: -98.281 flat angles C4'-P-C4' energy: -107.713 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -135.022 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1516.111956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.111956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.799410 (E_RNA) where: Base-Base interactions energy: -1038.489 where: short stacking energy: -466.750 Base-Backbone interact. energy: -0.846 local terms energy: -478.464098 where: bonds (distance) C4'-P energy: -81.405 bonds (distance) P-C4' energy: -85.141 flat angles C4'-P-C4' energy: -102.022 flat angles P-C4'-P energy: -74.820 tors. eta vs tors. theta energy: -135.075 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1460.158996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.621514 (E_RNA) where: Base-Base interactions energy: -1002.053 where: short stacking energy: -445.765 Base-Backbone interact. energy: -0.967 local terms energy: -458.600844 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -100.390 flat angles P-C4'-P energy: -66.273 tors. eta vs tors. theta energy: -127.260 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1408.301686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.301686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.436574 (E_RNA) where: Base-Base interactions energy: -963.444 where: short stacking energy: -418.837 Base-Backbone interact. energy: 0.554 local terms energy: -446.546812 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -97.392 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -122.959 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1371.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.514766 (E_RNA) where: Base-Base interactions energy: -940.994 where: short stacking energy: -392.884 Base-Backbone interact. energy: -0.940 local terms energy: -431.580802 where: bonds (distance) C4'-P energy: -89.678 bonds (distance) P-C4' energy: -86.654 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1320.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.031137 (E_RNA) where: Base-Base interactions energy: -891.064 where: short stacking energy: -387.507 Base-Backbone interact. energy: -2.004 local terms energy: -429.963046 where: bonds (distance) C4'-P energy: -88.447 bonds (distance) P-C4' energy: -82.889 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -102.301 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1229.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.926472 (E_RNA) where: Base-Base interactions energy: -834.043 where: short stacking energy: -351.816 Base-Backbone interact. energy: -1.181 local terms energy: -394.702695 where: bonds (distance) C4'-P energy: -82.568 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1132.050269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.050269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.471009 (E_RNA) where: Base-Base interactions energy: -759.859 where: short stacking energy: -298.613 Base-Backbone interact. energy: -2.294 local terms energy: -373.318721 where: bonds (distance) C4'-P energy: -80.182 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -67.507 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1054.207294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.207294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.508970 (E_RNA) where: Base-Base interactions energy: -726.637 where: short stacking energy: -303.789 Base-Backbone interact. energy: -0.690 local terms energy: -329.182278 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -80.429 flat angles C4'-P-C4' energy: -82.865 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1095.035385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.035385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.918576 (E_RNA) where: Base-Base interactions energy: -765.010 where: short stacking energy: -322.525 Base-Backbone interact. energy: 3.092 local terms energy: -335.000930 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1589.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.266946 (E_RNA) where: Base-Base interactions energy: -1094.960 where: short stacking energy: -498.670 Base-Backbone interact. energy: -3.847 local terms energy: -492.459986 where: bonds (distance) C4'-P energy: -88.990 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -107.218 flat angles P-C4'-P energy: -73.630 tors. eta vs tors. theta energy: -147.215 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1536.351446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.351446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.844547 (E_RNA) where: Base-Base interactions energy: -1059.514 where: short stacking energy: -469.692 Base-Backbone interact. energy: -1.954 local terms energy: -476.375881 where: bonds (distance) C4'-P energy: -77.589 bonds (distance) P-C4' energy: -87.389 flat angles C4'-P-C4' energy: -101.283 flat angles P-C4'-P energy: -75.309 tors. eta vs tors. theta energy: -134.806 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1488.611563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.611563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.014654 (E_RNA) where: Base-Base interactions energy: -1019.414 where: short stacking energy: -455.457 Base-Backbone interact. energy: 1.347 local terms energy: -471.947444 where: bonds (distance) C4'-P energy: -88.365 bonds (distance) P-C4' energy: -89.297 flat angles C4'-P-C4' energy: -107.527 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -117.918 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1374.174830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.138464 (E_RNA) where: Base-Base interactions energy: -928.619 where: short stacking energy: -402.259 Base-Backbone interact. energy: -1.348 local terms energy: -446.171596 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -91.117 flat angles C4'-P-C4' energy: -102.981 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -117.294 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1378.154143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.154143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.977612 (E_RNA) where: Base-Base interactions energy: -951.095 where: short stacking energy: -399.571 Base-Backbone interact. energy: -0.606 local terms energy: -427.275966 where: bonds (distance) C4'-P energy: -81.810 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -86.641 flat angles P-C4'-P energy: -70.950 tors. eta vs tors. theta energy: -116.163 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1309.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.636196 (E_RNA) where: Base-Base interactions energy: -917.354 where: short stacking energy: -376.555 Base-Backbone interact. energy: -2.593 local terms energy: -390.688777 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -82.699 flat angles C4'-P-C4' energy: -82.237 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -94.928 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1179.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.440934 (E_RNA) where: Base-Base interactions energy: -788.148 where: short stacking energy: -320.719 Base-Backbone interact. energy: 0.492 local terms energy: -392.785345 where: bonds (distance) C4'-P energy: -79.715 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1191.386731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.386731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.161529 (E_RNA) where: Base-Base interactions energy: -807.609 where: short stacking energy: -343.482 Base-Backbone interact. energy: 0.303 local terms energy: -384.855603 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -88.687 flat angles C4'-P-C4' energy: -85.874 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -86.555 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1102.029901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.029901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.139078 (E_RNA) where: Base-Base interactions energy: -759.080 where: short stacking energy: -317.421 Base-Backbone interact. energy: -1.817 local terms energy: -342.241942 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1044.229800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.229800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.752093 (E_RNA) where: Base-Base interactions energy: -724.733 where: short stacking energy: -292.165 Base-Backbone interact. energy: 0.202 local terms energy: -323.221195 where: bonds (distance) C4'-P energy: -77.031 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1592.954454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.508280 (E_RNA) where: Base-Base interactions energy: -1082.922 where: short stacking energy: -480.227 Base-Backbone interact. energy: -1.638 local terms energy: -509.948829 where: bonds (distance) C4'-P energy: -88.066 bonds (distance) P-C4' energy: -98.008 flat angles C4'-P-C4' energy: -105.616 flat angles P-C4'-P energy: -78.843 tors. eta vs tors. theta energy: -139.417 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. 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: -1513.824967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.824967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.940936 (E_RNA) where: Base-Base interactions energy: -1024.688 where: short stacking energy: -467.594 Base-Backbone interact. energy: -1.742 local terms energy: -489.511081 where: bonds (distance) C4'-P energy: -89.952 bonds (distance) P-C4' energy: -87.014 flat angles C4'-P-C4' energy: -110.436 flat angles P-C4'-P energy: -66.877 tors. eta vs tors. theta energy: -135.232 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1471.826448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.826448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.107431 (E_RNA) where: Base-Base interactions energy: -1006.347 where: short stacking energy: -457.975 Base-Backbone interact. energy: -1.012 local terms energy: -465.748751 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -92.719 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -122.466 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1418.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.735619 (E_RNA) where: Base-Base interactions energy: -954.344 where: short stacking energy: -429.056 Base-Backbone interact. energy: -1.122 local terms energy: -464.269967 where: bonds (distance) C4'-P energy: -89.854 bonds (distance) P-C4' energy: -93.442 flat angles C4'-P-C4' energy: -90.196 flat angles P-C4'-P energy: -69.224 tors. eta vs tors. theta energy: -121.554 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1366.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.462623 (E_RNA) where: Base-Base interactions energy: -926.212 where: short stacking energy: -407.171 Base-Backbone interact. energy: -0.627 local terms energy: -440.623981 where: bonds (distance) C4'-P energy: -75.291 bonds (distance) P-C4' energy: -90.013 flat angles C4'-P-C4' energy: -97.160 flat angles P-C4'-P energy: -61.065 tors. eta vs tors. theta energy: -117.095 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1306.976268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.157191 (E_RNA) where: Base-Base interactions energy: -891.605 where: short stacking energy: -367.550 Base-Backbone interact. energy: -3.241 local terms energy: -414.311544 where: bonds (distance) C4'-P energy: -83.529 bonds (distance) P-C4' energy: -81.381 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -107.937 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1210.207428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.207428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.900535 (E_RNA) where: Base-Base interactions energy: -816.118 where: short stacking energy: -349.665 Base-Backbone interact. energy: -1.808 local terms energy: -393.974736 where: bonds (distance) C4'-P energy: -90.808 bonds (distance) P-C4' energy: -82.893 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1141.271333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.271333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.778535 (E_RNA) where: Base-Base interactions energy: -803.081 where: short stacking energy: -340.442 Base-Backbone interact. energy: -1.399 local terms energy: -338.298243 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1123.730332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.783449 (E_RNA) where: Base-Base interactions energy: -761.619 where: short stacking energy: -302.985 Base-Backbone interact. energy: -1.986 local terms energy: -362.178001 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -75.885 flat angles C4'-P-C4' energy: -82.203 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1059.473334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.473334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.947676 (E_RNA) where: Base-Base interactions energy: -716.394 where: short stacking energy: -299.467 Base-Backbone interact. energy: -0.826 local terms energy: -344.727558 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1572.394638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.394638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.324095 (E_RNA) where: Base-Base interactions energy: -1079.630 where: short stacking energy: -479.378 Base-Backbone interact. energy: -1.935 local terms energy: -492.758277 where: bonds (distance) C4'-P energy: -83.568 bonds (distance) P-C4' energy: -88.688 flat angles C4'-P-C4' energy: -103.788 flat angles P-C4'-P energy: -74.686 tors. eta vs tors. theta energy: -142.028 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1557.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.706439 (E_RNA) where: Base-Base interactions energy: -1060.776 where: short stacking energy: -449.167 Base-Backbone interact. energy: -0.029 local terms energy: -497.901252 where: bonds (distance) C4'-P energy: -95.621 bonds (distance) P-C4' energy: -94.666 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -131.151 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1423.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.087264 (E_RNA) where: Base-Base interactions energy: -976.795 where: short stacking energy: -424.795 Base-Backbone interact. energy: -3.456 local terms energy: -444.835689 where: bonds (distance) C4'-P energy: -87.710 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -119.962 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1383.776165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.776165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.598548 (E_RNA) where: Base-Base interactions energy: -940.153 where: short stacking energy: -393.608 Base-Backbone interact. energy: 1.189 local terms energy: -445.635307 where: bonds (distance) C4'-P energy: -81.668 bonds (distance) P-C4' energy: -88.739 flat angles C4'-P-C4' energy: -92.648 flat angles P-C4'-P energy: -67.558 tors. eta vs tors. theta energy: -115.022 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1342.039118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.039118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.875909 (E_RNA) where: Base-Base interactions energy: -914.236 where: short stacking energy: -402.646 Base-Backbone interact. energy: -1.404 local terms energy: -428.236501 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -94.344 flat angles P-C4'-P energy: -60.168 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1307.156748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.156748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.631874 (E_RNA) where: Base-Base interactions energy: -914.238 where: short stacking energy: -392.475 Base-Backbone interact. energy: -1.424 local terms energy: -393.970516 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -84.476 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -58.231 tors. eta vs tors. theta energy: -96.400 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1220.942846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.942846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.418356 (E_RNA) where: Base-Base interactions energy: -851.479 where: short stacking energy: -351.619 Base-Backbone interact. energy: 1.118 local terms energy: -373.056573 where: bonds (distance) C4'-P energy: -72.803 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -86.619 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1120.401908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.401908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.846294 (E_RNA) where: Base-Base interactions energy: -766.289 where: short stacking energy: -327.539 Base-Backbone interact. energy: -1.253 local terms energy: -355.303986 where: bonds (distance) C4'-P energy: -81.068 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1133.206750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.206750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.319515 (E_RNA) where: Base-Base interactions energy: -768.516 where: short stacking energy: -326.048 Base-Backbone interact. energy: 0.521 local terms energy: -366.324776 where: bonds (distance) C4'-P energy: -72.739 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -87.174 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1067.528657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.528657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.229081 (E_RNA) where: Base-Base interactions energy: -744.977 where: short stacking energy: -313.783 Base-Backbone interact. energy: 0.133 local terms energy: -324.385216 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -71.048 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -79.899 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1607.387966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.387966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.548931 (E_RNA) where: Base-Base interactions energy: -1098.316 where: short stacking energy: -486.326 Base-Backbone interact. energy: -1.392 local terms energy: -508.840988 where: bonds (distance) C4'-P energy: -90.957 bonds (distance) P-C4' energy: -103.797 flat angles C4'-P-C4' energy: -100.029 flat angles P-C4'-P energy: -71.863 tors. eta vs tors. theta energy: -142.194 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1526.014454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.014454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.953775 (E_RNA) where: Base-Base interactions energy: -1050.436 where: short stacking energy: -449.164 Base-Backbone interact. energy: 1.139 local terms energy: -479.657213 where: bonds (distance) C4'-P energy: -90.185 bonds (distance) P-C4' energy: -90.028 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -77.807 tors. eta vs tors. theta energy: -125.169 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1413.455117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.455117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.618157 (E_RNA) where: Base-Base interactions energy: -962.282 where: short stacking energy: -412.398 Base-Backbone interact. energy: -0.021 local terms energy: -453.315166 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -88.239 flat angles C4'-P-C4' energy: -103.037 flat angles P-C4'-P energy: -64.940 tors. eta vs tors. theta energy: -115.783 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1384.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.104922 (E_RNA) where: Base-Base interactions energy: -962.613 where: short stacking energy: -408.962 Base-Backbone interact. energy: -1.825 local terms energy: -422.666676 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -79.066 flat angles C4'-P-C4' energy: -89.015 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -108.102 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1305.257003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.257003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.677573 (E_RNA) where: Base-Base interactions energy: -905.363 where: short stacking energy: -382.900 Base-Backbone interact. energy: -1.527 local terms energy: -399.787302 where: bonds (distance) C4'-P energy: -72.844 bonds (distance) P-C4' energy: -82.657 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -99.088 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1298.094067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.094067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.266368 (E_RNA) where: Base-Base interactions energy: -890.485 where: short stacking energy: -394.679 Base-Backbone interact. energy: -0.900 local terms energy: -408.881308 where: bonds (distance) C4'-P energy: -85.494 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -55.785 tors. eta vs tors. theta energy: -100.246 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1231.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.015362 (E_RNA) where: Base-Base interactions energy: -827.349 where: short stacking energy: -340.293 Base-Backbone interact. energy: -3.701 local terms energy: -400.964968 where: bonds (distance) C4'-P energy: -81.751 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -89.735 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -84.291 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1173.469875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.469875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.847357 (E_RNA) where: Base-Base interactions energy: -797.080 where: short stacking energy: -323.153 Base-Backbone interact. energy: 1.498 local terms energy: -380.265468 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -81.856 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -88.821 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1104.156349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.741150 (E_RNA) where: Base-Base interactions energy: -760.423 where: short stacking energy: -324.979 Base-Backbone interact. energy: -0.605 local terms energy: -344.713586 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1055.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.771922 (E_RNA) where: Base-Base interactions energy: -715.263 where: short stacking energy: -280.704 Base-Backbone interact. energy: 6.732 local terms energy: -348.241464 where: bonds (distance) C4'-P energy: -74.218 bonds (distance) P-C4' energy: -83.270 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1583.026651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.026651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.479577 (E_RNA) where: Base-Base interactions energy: -1081.735 where: short stacking energy: -477.095 Base-Backbone interact. energy: -2.891 local terms energy: -500.853782 where: bonds (distance) C4'-P energy: -90.682 bonds (distance) P-C4' energy: -88.817 flat angles C4'-P-C4' energy: -108.638 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: -140.245 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1531.285167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.285167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.112640 (E_RNA) where: Base-Base interactions energy: -1053.539 where: short stacking energy: -458.648 Base-Backbone interact. energy: 2.821 local terms energy: -483.394558 where: bonds (distance) C4'-P energy: -93.079 bonds (distance) P-C4' energy: -102.680 flat angles C4'-P-C4' energy: -95.639 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -131.060 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1426.501740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.501740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.346736 (E_RNA) where: Base-Base interactions energy: -967.407 where: short stacking energy: -409.262 Base-Backbone interact. energy: -1.262 local terms energy: -458.678340 where: bonds (distance) C4'-P energy: -90.352 bonds (distance) P-C4' energy: -91.135 flat angles C4'-P-C4' energy: -95.209 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -121.227 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1408.649374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.649374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.158174 (E_RNA) where: Base-Base interactions energy: -972.722 where: short stacking energy: -448.121 Base-Backbone interact. energy: 0.931 local terms energy: -438.367055 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -102.851 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -116.247 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1367.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.870131 (E_RNA) where: Base-Base interactions energy: -923.446 where: short stacking energy: -385.735 Base-Backbone interact. energy: -0.482 local terms energy: -445.941643 where: bonds (distance) C4'-P energy: -89.182 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -67.557 tors. eta vs tors. theta energy: -111.129 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1287.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.939778 (E_RNA) where: Base-Base interactions energy: -899.580 where: short stacking energy: -369.099 Base-Backbone interact. energy: -1.550 local terms energy: -386.809464 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -85.981 flat angles P-C4'-P energy: -62.910 tors. eta vs tors. theta energy: -96.760 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1250.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.215785 (E_RNA) where: Base-Base interactions energy: -848.145 where: short stacking energy: -361.525 Base-Backbone interact. energy: -0.862 local terms energy: -402.209378 where: bonds (distance) C4'-P energy: -80.974 bonds (distance) P-C4' energy: -85.865 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1117.596908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.596908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.431461 (E_RNA) where: Base-Base interactions energy: -753.645 where: short stacking energy: -329.758 Base-Backbone interact. energy: 1.340 local terms energy: -367.126378 where: bonds (distance) C4'-P energy: -90.668 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1145.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.861516 (E_RNA) where: Base-Base interactions energy: -779.237 where: short stacking energy: -334.296 Base-Backbone interact. energy: 0.941 local terms energy: -368.566183 where: bonds (distance) C4'-P energy: -83.127 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1064.352770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.352770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.357553 (E_RNA) where: Base-Base interactions energy: -721.860 where: short stacking energy: -307.261 Base-Backbone interact. energy: 1.561 local terms energy: -347.057947 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -70.560 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1586.714548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.714548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.303963 (E_RNA) where: Base-Base interactions energy: -1089.582 where: short stacking energy: -463.091 Base-Backbone interact. energy: -3.324 local terms energy: -495.398054 where: bonds (distance) C4'-P energy: -88.281 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -105.134 flat angles P-C4'-P energy: -75.890 tors. eta vs tors. theta energy: -139.065 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1538.936659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.936659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.389972 (E_RNA) where: Base-Base interactions energy: -1047.755 where: short stacking energy: -461.535 Base-Backbone interact. energy: -1.171 local terms energy: -491.463176 where: bonds (distance) C4'-P energy: -96.002 bonds (distance) P-C4' energy: -90.711 flat angles C4'-P-C4' energy: -101.280 flat angles P-C4'-P energy: -67.884 tors. eta vs tors. theta energy: -135.586 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1445.691043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.691043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.323963 (E_RNA) where: Base-Base interactions energy: -978.333 where: short stacking energy: -437.274 Base-Backbone interact. energy: -1.469 local terms energy: -466.522238 where: bonds (distance) C4'-P energy: -84.357 bonds (distance) P-C4' energy: -86.961 flat angles C4'-P-C4' energy: -101.445 flat angles P-C4'-P energy: -69.476 tors. eta vs tors. theta energy: -124.284 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1408.729258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.729258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.773922 (E_RNA) where: Base-Base interactions energy: -966.240 where: short stacking energy: -421.095 Base-Backbone interact. energy: -4.676 local terms energy: -438.857909 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -89.912 flat angles C4'-P-C4' energy: -95.114 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -118.162 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1366.081797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.081797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.383199 (E_RNA) where: Base-Base interactions energy: -931.763 where: short stacking energy: -412.712 Base-Backbone interact. energy: 2.004 local terms energy: -437.624527 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -83.951 flat angles C4'-P-C4' energy: -92.712 flat angles P-C4'-P energy: -66.573 tors. eta vs tors. theta energy: -118.462 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1265.943153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.943153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.360102 (E_RNA) where: Base-Base interactions energy: -889.743 where: short stacking energy: -391.577 Base-Backbone interact. energy: 4.605 local terms energy: -382.222573 where: bonds (distance) C4'-P energy: -74.931 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -53.301 tors. eta vs tors. theta energy: -102.023 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1253.091134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.091134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.476057 (E_RNA) where: Base-Base interactions energy: -855.703 where: short stacking energy: -360.537 Base-Backbone interact. energy: -0.668 local terms energy: -398.105108 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -87.140 flat angles C4'-P-C4' energy: -94.337 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -92.695 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1179.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.947971 (E_RNA) where: Base-Base interactions energy: -805.875 where: short stacking energy: -341.536 Base-Backbone interact. energy: -1.427 local terms energy: -373.646691 where: bonds (distance) C4'-P energy: -66.859 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1138.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.071632 (E_RNA) where: Base-Base interactions energy: -794.425 where: short stacking energy: -349.920 Base-Backbone interact. energy: 0.380 local terms energy: -346.026064 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -70.512 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1080.407068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.407068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.932424 (E_RNA) where: Base-Base interactions energy: -752.406 where: short stacking energy: -300.781 Base-Backbone interact. energy: -2.799 local terms energy: -326.728247 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -69.734 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1587.702242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.702242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.313572 (E_RNA) where: Base-Base interactions energy: -1091.010 where: short stacking energy: -485.884 Base-Backbone interact. energy: -3.978 local terms energy: -493.326446 where: bonds (distance) C4'-P energy: -94.975 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -104.411 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -139.912 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1521.215501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.215501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.109913 (E_RNA) where: Base-Base interactions energy: -1038.053 where: short stacking energy: -455.977 Base-Backbone interact. energy: -1.382 local terms energy: -482.675639 where: bonds (distance) C4'-P energy: -81.657 bonds (distance) P-C4' energy: -93.761 flat angles C4'-P-C4' energy: -101.998 flat angles P-C4'-P energy: -71.022 tors. eta vs tors. theta energy: -134.238 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1465.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.885389 (E_RNA) where: Base-Base interactions energy: -993.530 where: short stacking energy: -450.270 Base-Backbone interact. energy: -2.936 local terms energy: -469.419840 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -104.846 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -135.644 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1367.333124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.333124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.546222 (E_RNA) where: Base-Base interactions energy: -923.975 where: short stacking energy: -434.383 Base-Backbone interact. energy: -1.436 local terms energy: -443.134334 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -100.016 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -122.292 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1338.576388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.576388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.379052 (E_RNA) where: Base-Base interactions energy: -912.897 where: short stacking energy: -386.556 Base-Backbone interact. energy: -1.176 local terms energy: -426.306207 where: bonds (distance) C4'-P energy: -82.238 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -111.940 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1314.535883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.535883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.643043 (E_RNA) where: Base-Base interactions energy: -896.344 where: short stacking energy: -397.877 Base-Backbone interact. energy: 0.293 local terms energy: -419.592001 where: bonds (distance) C4'-P energy: -76.830 bonds (distance) P-C4' energy: -84.472 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -59.405 tors. eta vs tors. theta energy: -112.859 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1197.050225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.050225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.605258 (E_RNA) where: Base-Base interactions energy: -806.621 where: short stacking energy: -337.610 Base-Backbone interact. energy: -0.429 local terms energy: -392.555426 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -77.011 flat angles C4'-P-C4' energy: -95.627 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1223.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.960502 (E_RNA) where: Base-Base interactions energy: -820.422 where: short stacking energy: -343.274 Base-Backbone interact. energy: -0.398 local terms energy: -405.139721 where: bonds (distance) C4'-P energy: -91.235 bonds (distance) P-C4' energy: -85.091 flat angles C4'-P-C4' energy: -90.841 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1119.157493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.157493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.286813 (E_RNA) where: Base-Base interactions energy: -768.808 where: short stacking energy: -334.697 Base-Backbone interact. energy: -2.476 local terms energy: -349.003169 where: bonds (distance) C4'-P energy: -76.406 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1078.388159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.388159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.133905 (E_RNA) where: Base-Base interactions energy: -744.297 where: short stacking energy: -308.383 Base-Backbone interact. energy: 1.764 local terms energy: -339.600839 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -78.050 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1571.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.456231 (E_RNA) where: Base-Base interactions energy: -1061.545 where: short stacking energy: -467.921 Base-Backbone interact. energy: -2.603 local terms energy: -509.308505 where: bonds (distance) C4'-P energy: -95.658 bonds (distance) P-C4' energy: -97.086 flat angles C4'-P-C4' energy: -98.881 flat angles P-C4'-P energy: -82.451 tors. eta vs tors. theta energy: -135.232 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1528.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.385036 (E_RNA) where: Base-Base interactions energy: -1027.794 where: short stacking energy: -454.192 Base-Backbone interact. energy: -0.916 local terms energy: -500.675189 where: bonds (distance) C4'-P energy: -88.761 bonds (distance) P-C4' energy: -93.439 flat angles C4'-P-C4' energy: -104.729 flat angles P-C4'-P energy: -72.044 tors. eta vs tors. theta energy: -141.701 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1443.415286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.415286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.753649 (E_RNA) where: Base-Base interactions energy: -974.454 where: short stacking energy: -442.421 Base-Backbone interact. energy: -1.176 local terms energy: -469.124038 where: bonds (distance) C4'-P energy: -89.757 bonds (distance) P-C4' energy: -88.811 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -66.951 tors. eta vs tors. theta energy: -119.853 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1402.274480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.274480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.698811 (E_RNA) where: Base-Base interactions energy: -968.380 where: short stacking energy: -429.061 Base-Backbone interact. energy: -0.918 local terms energy: -434.400621 where: bonds (distance) C4'-P energy: -89.700 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -118.137 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1373.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.189675 (E_RNA) where: Base-Base interactions energy: -966.649 where: short stacking energy: -435.694 Base-Backbone interact. energy: -1.891 local terms energy: -406.649286 where: bonds (distance) C4'-P energy: -76.807 bonds (distance) P-C4' energy: -85.170 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1274.100663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.100663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.312600 (E_RNA) where: Base-Base interactions energy: -878.346 where: short stacking energy: -381.995 Base-Backbone interact. energy: -0.260 local terms energy: -397.706906 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -89.542 flat angles P-C4'-P energy: -62.501 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1243.950334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.950334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.762887 (E_RNA) where: Base-Base interactions energy: -853.436 where: short stacking energy: -367.380 Base-Backbone interact. energy: -1.822 local terms energy: -392.505110 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -70.130 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -57.143 tors. eta vs tors. theta energy: -105.969 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1163.215179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.215179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.971440 (E_RNA) where: Base-Base interactions energy: -801.932 where: short stacking energy: -335.912 Base-Backbone interact. energy: -1.260 local terms energy: -361.779926 where: bonds (distance) C4'-P energy: -75.938 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1168.516255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.516255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.579524 (E_RNA) where: Base-Base interactions energy: -834.297 where: short stacking energy: -360.223 Base-Backbone interact. energy: -1.827 local terms energy: -334.455018 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -79.540 flat angles C4'-P-C4' energy: -86.003 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1058.027665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.027665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.203797 (E_RNA) where: Base-Base interactions energy: -734.559 where: short stacking energy: -300.635 Base-Backbone interact. energy: -2.393 local terms energy: -324.251345 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1571.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.768445 (E_RNA) where: Base-Base interactions energy: -1070.407 where: short stacking energy: -482.423 Base-Backbone interact. energy: -1.856 local terms energy: -500.505597 where: bonds (distance) C4'-P energy: -92.958 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -75.931 tors. eta vs tors. theta energy: -143.039 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1535.143194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.143194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.492056 (E_RNA) where: Base-Base interactions energy: -1062.024 where: short stacking energy: -466.352 Base-Backbone interact. energy: -0.932 local terms energy: -474.536545 where: bonds (distance) C4'-P energy: -87.772 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -106.043 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -134.427 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1464.487111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.487111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.260664 (E_RNA) where: Base-Base interactions energy: -1006.745 where: short stacking energy: -452.415 Base-Backbone interact. energy: -0.987 local terms energy: -458.528838 where: bonds (distance) C4'-P energy: -92.381 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -96.725 flat angles P-C4'-P energy: -59.732 tors. eta vs tors. theta energy: -126.579 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1364.920337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.920337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.131040 (E_RNA) where: Base-Base interactions energy: -928.783 where: short stacking energy: -404.110 Base-Backbone interact. energy: 4.634 local terms energy: -441.982212 where: bonds (distance) C4'-P energy: -87.805 bonds (distance) P-C4' energy: -90.919 flat angles C4'-P-C4' energy: -94.600 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -103.193 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1360.133930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.133930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.609238 (E_RNA) where: Base-Base interactions energy: -923.600 where: short stacking energy: -387.994 Base-Backbone interact. energy: -0.641 local terms energy: -439.368281 where: bonds (distance) C4'-P energy: -82.536 bonds (distance) P-C4' energy: -85.680 flat angles C4'-P-C4' energy: -90.936 flat angles P-C4'-P energy: -62.316 tors. eta vs tors. theta energy: -117.902 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1253.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.735043 (E_RNA) where: Base-Base interactions energy: -859.520 where: short stacking energy: -371.020 Base-Backbone interact. energy: -2.515 local terms energy: -392.700517 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -97.037 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1254.166237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.166237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.331355 (E_RNA) where: Base-Base interactions energy: -875.188 where: short stacking energy: -375.999 Base-Backbone interact. energy: -1.298 local terms energy: -378.846135 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -78.118 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1173.833313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.833313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.760972 (E_RNA) where: Base-Base interactions energy: -787.056 where: short stacking energy: -336.797 Base-Backbone interact. energy: 0.363 local terms energy: -388.067756 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -87.844 flat angles C4'-P-C4' energy: -95.900 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1122.698816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.698816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.625835 (E_RNA) where: Base-Base interactions energy: -769.742 where: short stacking energy: -314.029 Base-Backbone interact. energy: 2.764 local terms energy: -356.647575 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1113.447966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.447966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.822328 (E_RNA) where: Base-Base interactions energy: -757.056 where: short stacking energy: -321.286 Base-Backbone interact. energy: -0.340 local terms energy: -359.426258 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -84.590 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -80.615 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1554.728168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.728168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.130841 (E_RNA) where: Base-Base interactions energy: -1057.736 where: short stacking energy: -471.457 Base-Backbone interact. energy: -1.382 local terms energy: -498.013170 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -100.230 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -137.542 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1533.280292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.280292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.010237 (E_RNA) where: Base-Base interactions energy: -1065.167 where: short stacking energy: -452.944 Base-Backbone interact. energy: 1.058 local terms energy: -470.901345 where: bonds (distance) C4'-P energy: -96.108 bonds (distance) P-C4' energy: -85.222 flat angles C4'-P-C4' energy: -97.950 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -127.503 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1461.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.593759 (E_RNA) where: Base-Base interactions energy: -989.852 where: short stacking energy: -438.330 Base-Backbone interact. energy: -2.155 local terms energy: -470.586889 where: bonds (distance) C4'-P energy: -90.156 bonds (distance) P-C4' energy: -92.499 flat angles C4'-P-C4' energy: -96.280 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -121.103 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1390.717275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.717275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.617123 (E_RNA) where: Base-Base interactions energy: -941.189 where: short stacking energy: -419.403 Base-Backbone interact. energy: 0.411 local terms energy: -451.839819 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -86.666 flat angles C4'-P-C4' energy: -103.538 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1362.925366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.925366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.318397 (E_RNA) where: Base-Base interactions energy: -913.114 where: short stacking energy: -390.940 Base-Backbone interact. energy: -3.677 local terms energy: -447.527778 where: bonds (distance) C4'-P energy: -83.021 bonds (distance) P-C4' energy: -80.857 flat angles C4'-P-C4' energy: -99.970 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1239.642542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.521941 (E_RNA) where: Base-Base interactions energy: -841.393 where: short stacking energy: -365.708 Base-Backbone interact. energy: 1.679 local terms energy: -400.808292 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -90.316 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1263.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.679696 (E_RNA) where: Base-Base interactions energy: -871.839 where: short stacking energy: -383.638 Base-Backbone interact. energy: -0.638 local terms energy: -393.202834 where: bonds (distance) C4'-P energy: -85.831 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -85.496 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -103.819 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1138.666449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.666449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.186155 (E_RNA) where: Base-Base interactions energy: -792.343 where: short stacking energy: -325.272 Base-Backbone interact. energy: 0.092 local terms energy: -352.934952 where: bonds (distance) C4'-P energy: -72.021 bonds (distance) P-C4' energy: -75.430 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1146.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.789739 (E_RNA) where: Base-Base interactions energy: -774.977 where: short stacking energy: -338.907 Base-Backbone interact. energy: -0.691 local terms energy: -373.121666 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -75.434 flat angles C4'-P-C4' energy: -85.058 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1146.790771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.790771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.662415 (E_RNA) where: Base-Base interactions energy: -783.559 where: short stacking energy: -316.896 Base-Backbone interact. energy: 1.505 local terms energy: -368.608256 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1532.262637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.262637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.482310 (E_RNA) where: Base-Base interactions energy: -1053.188 where: short stacking energy: -462.536 Base-Backbone interact. energy: 0.319 local terms energy: -480.613650 where: bonds (distance) C4'-P energy: -87.708 bonds (distance) P-C4' energy: -83.741 flat angles C4'-P-C4' energy: -97.731 flat angles P-C4'-P energy: -70.191 tors. eta vs tors. theta energy: -141.243 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1558.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.581026 (E_RNA) where: Base-Base interactions energy: -1072.492 where: short stacking energy: -458.316 Base-Backbone interact. energy: -1.774 local terms energy: -486.315108 where: bonds (distance) C4'-P energy: -95.757 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -129.042 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1455.694968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.694968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.205332 (E_RNA) where: Base-Base interactions energy: -1012.966 where: short stacking energy: -435.535 Base-Backbone interact. energy: -0.191 local terms energy: -444.047850 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -88.074 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -118.683 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1380.692877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.692877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.671278 (E_RNA) where: Base-Base interactions energy: -952.305 where: short stacking energy: -415.525 Base-Backbone interact. energy: -1.416 local terms energy: -427.949982 where: bonds (distance) C4'-P energy: -82.011 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -85.300 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -109.859 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1380.496656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.496656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.105058 (E_RNA) where: Base-Base interactions energy: -974.601 where: short stacking energy: -430.621 Base-Backbone interact. energy: 0.393 local terms energy: -407.896818 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -115.077 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1256.116067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.116067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.443780 (E_RNA) where: Base-Base interactions energy: -856.132 where: short stacking energy: -373.728 Base-Backbone interact. energy: -1.631 local terms energy: -399.680436 where: bonds (distance) C4'-P energy: -76.832 bonds (distance) P-C4' energy: -84.194 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1243.951070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.951070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.148738 (E_RNA) where: Base-Base interactions energy: -846.788 where: short stacking energy: -359.039 Base-Backbone interact. energy: -1.459 local terms energy: -397.902323 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -101.271 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1119.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.897436 (E_RNA) where: Base-Base interactions energy: -770.880 where: short stacking energy: -325.823 Base-Backbone interact. energy: -0.366 local terms energy: -350.651927 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -80.410 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1172.216091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.216091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.807237 (E_RNA) where: Base-Base interactions energy: -807.551 where: short stacking energy: -349.379 Base-Backbone interact. energy: -0.440 local terms energy: -366.816234 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -80.009 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -97.619 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1068.177053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.177053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.640275 (E_RNA) where: Base-Base interactions energy: -759.973 where: short stacking energy: -312.325 Base-Backbone interact. energy: 0.394 local terms energy: -311.061507 where: bonds (distance) C4'-P energy: -71.684 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1545.212049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.212049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.561477 (E_RNA) where: Base-Base interactions energy: -1057.064 where: short stacking energy: -481.011 Base-Backbone interact. energy: -0.653 local terms energy: -488.844856 where: bonds (distance) C4'-P energy: -84.428 bonds (distance) P-C4' energy: -95.647 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -137.465 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1567.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.638080 (E_RNA) where: Base-Base interactions energy: -1077.854 where: short stacking energy: -468.815 Base-Backbone interact. energy: 1.319 local terms energy: -494.102198 where: bonds (distance) C4'-P energy: -92.591 bonds (distance) P-C4' energy: -88.389 flat angles C4'-P-C4' energy: -104.593 flat angles P-C4'-P energy: -73.356 tors. eta vs tors. theta energy: -135.174 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1521.959503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.959503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.642054 (E_RNA) where: Base-Base interactions energy: -1024.225 where: short stacking energy: -434.854 Base-Backbone interact. energy: -2.184 local terms energy: -496.233010 where: bonds (distance) C4'-P energy: -95.481 bonds (distance) P-C4' energy: -99.328 flat angles C4'-P-C4' energy: -107.262 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -127.209 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1405.614418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.614418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.301667 (E_RNA) where: Base-Base interactions energy: -960.221 where: short stacking energy: -420.125 Base-Backbone interact. energy: 0.188 local terms energy: -446.269159 where: bonds (distance) C4'-P energy: -90.469 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -119.074 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1332.588028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.588028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.880180 (E_RNA) where: Base-Base interactions energy: -889.783 where: short stacking energy: -388.828 Base-Backbone interact. energy: 3.786 local terms energy: -447.882403 where: bonds (distance) C4'-P energy: -78.571 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -105.959 flat angles P-C4'-P energy: -72.786 tors. eta vs tors. theta energy: -108.101 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1315.421787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.421787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.996521 (E_RNA) where: Base-Base interactions energy: -899.937 where: short stacking energy: -408.756 Base-Backbone interact. energy: -1.119 local terms energy: -415.941085 where: bonds (distance) C4'-P energy: -77.295 bonds (distance) P-C4' energy: -85.364 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -111.377 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1216.912740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.912740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.370450 (E_RNA) where: Base-Base interactions energy: -828.532 where: short stacking energy: -358.189 Base-Backbone interact. energy: -0.294 local terms energy: -389.544100 where: bonds (distance) C4'-P energy: -81.441 bonds (distance) P-C4' energy: -89.464 flat angles C4'-P-C4' energy: -80.054 flat angles P-C4'-P energy: -54.946 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1181.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.238366 (E_RNA) where: Base-Base interactions energy: -804.266 where: short stacking energy: -355.537 Base-Backbone interact. energy: -2.020 local terms energy: -376.951471 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -90.687 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1106.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.538779 (E_RNA) where: Base-Base interactions energy: -746.190 where: short stacking energy: -308.763 Base-Backbone interact. energy: 0.093 local terms energy: -362.442650 where: bonds (distance) C4'-P energy: -86.300 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1106.213996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.213996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.034819 (E_RNA) where: Base-Base interactions energy: -749.822 where: short stacking energy: -302.128 Base-Backbone interact. energy: 0.385 local terms energy: -358.597984 where: bonds (distance) C4'-P energy: -79.214 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1623.329557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.329557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.802311 (E_RNA) where: Base-Base interactions energy: -1127.258 where: short stacking energy: -495.582 Base-Backbone interact. energy: 1.248 local terms energy: -498.792816 where: bonds (distance) C4'-P energy: -93.992 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -105.140 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -144.735 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1520.877865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.877865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.593875 (E_RNA) where: Base-Base interactions energy: -1034.013 where: short stacking energy: -460.555 Base-Backbone interact. energy: -1.395 local terms energy: -486.185822 where: bonds (distance) C4'-P energy: -85.297 bonds (distance) P-C4' energy: -88.813 flat angles C4'-P-C4' energy: -104.935 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -142.237 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1470.629082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.629082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.875634 (E_RNA) where: Base-Base interactions energy: -1019.435 where: short stacking energy: -419.900 Base-Backbone interact. energy: -0.985 local terms energy: -452.455889 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -86.623 flat angles C4'-P-C4' energy: -101.853 flat angles P-C4'-P energy: -65.420 tors. eta vs tors. theta energy: -121.335 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1417.227703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.227703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.676644 (E_RNA) where: Base-Base interactions energy: -976.709 where: short stacking energy: -425.434 Base-Backbone interact. energy: -1.385 local terms energy: -440.582271 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -93.416 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -63.869 tors. eta vs tors. theta energy: -114.537 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1330.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.228021 (E_RNA) where: Base-Base interactions energy: -918.300 where: short stacking energy: -399.247 Base-Backbone interact. energy: 0.706 local terms energy: -414.634699 where: bonds (distance) C4'-P energy: -92.666 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -87.779 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -108.627 Dist. restrs. and SS energy: 1.443 (S_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: 118 Temperature: 1.150000 Total energy: -1292.627928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.627928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.630746 (E_RNA) where: Base-Base interactions energy: -884.027 where: short stacking energy: -381.443 Base-Backbone interact. energy: -1.158 local terms energy: -408.445842 where: bonds (distance) C4'-P energy: -83.635 bonds (distance) P-C4' energy: -81.523 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -97.102 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1240.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.708614 (E_RNA) where: Base-Base interactions energy: -854.364 where: short stacking energy: -364.987 Base-Backbone interact. energy: 0.024 local terms energy: -387.369336 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -90.636 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1209.598102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.598102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.078986 (E_RNA) where: Base-Base interactions energy: -828.952 where: short stacking energy: -363.044 Base-Backbone interact. energy: -0.379 local terms energy: -382.747687 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -95.163 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1142.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.189582 (E_RNA) where: Base-Base interactions energy: -795.707 where: short stacking energy: -341.913 Base-Backbone interact. energy: -0.510 local terms energy: -346.972447 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -57.094 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1021.455204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.455204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.546783 (E_RNA) where: Base-Base interactions energy: -691.127 where: short stacking energy: -286.761 Base-Backbone interact. energy: -2.428 local terms energy: -328.992408 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1593.763259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.763259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.977232 (E_RNA) where: Base-Base interactions energy: -1090.816 where: short stacking energy: -487.801 Base-Backbone interact. energy: -0.535 local terms energy: -503.625601 where: bonds (distance) C4'-P energy: -91.044 bonds (distance) P-C4' energy: -96.423 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -76.204 tors. eta vs tors. theta energy: -139.798 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1518.034217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.034217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.456712 (E_RNA) where: Base-Base interactions energy: -1057.114 where: short stacking energy: -463.227 Base-Backbone interact. energy: 2.149 local terms energy: -464.491956 where: bonds (distance) C4'-P energy: -95.118 bonds (distance) P-C4' energy: -85.772 flat angles C4'-P-C4' energy: -99.459 flat angles P-C4'-P energy: -54.151 tors. eta vs tors. theta energy: -129.991 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1438.930076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.930076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.730086 (E_RNA) where: Base-Base interactions energy: -976.677 where: short stacking energy: -426.022 Base-Backbone interact. energy: -1.231 local terms energy: -461.822870 where: bonds (distance) C4'-P energy: -90.462 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -118.016 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1399.111299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.111299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.270879 (E_RNA) where: Base-Base interactions energy: -966.709 where: short stacking energy: -404.598 Base-Backbone interact. energy: -0.725 local terms energy: -432.837323 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -94.727 flat angles P-C4'-P energy: -67.011 tors. eta vs tors. theta energy: -111.729 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1343.163359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.163359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.488210 (E_RNA) where: Base-Base interactions energy: -913.294 where: short stacking energy: -403.639 Base-Backbone interact. energy: -0.048 local terms energy: -431.146094 where: bonds (distance) C4'-P energy: -79.120 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -97.201 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -118.121 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1256.589491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.589491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.159117 (E_RNA) where: Base-Base interactions energy: -865.788 where: short stacking energy: -365.407 Base-Backbone interact. energy: 2.523 local terms energy: -394.894839 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -80.983 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1251.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.320091 (E_RNA) where: Base-Base interactions energy: -861.202 where: short stacking energy: -371.271 Base-Backbone interact. energy: -2.395 local terms energy: -389.723421 where: bonds (distance) C4'-P energy: -73.854 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -86.138 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -92.508 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1172.195150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.195150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.646641 (E_RNA) where: Base-Base interactions energy: -806.341 where: short stacking energy: -333.155 Base-Backbone interact. energy: 0.555 local terms energy: -367.860107 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -78.333 flat angles C4'-P-C4' energy: -84.426 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1131.718231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.718231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.398413 (E_RNA) where: Base-Base interactions energy: -804.070 where: short stacking energy: -348.277 Base-Backbone interact. energy: 7.177 local terms energy: -336.505186 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1047.134752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.134752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.948237 (E_RNA) where: Base-Base interactions energy: -701.199 where: short stacking energy: -287.654 Base-Backbone interact. energy: -1.691 local terms energy: -345.058570 where: bonds (distance) C4'-P energy: -73.105 bonds (distance) P-C4' energy: -91.349 flat angles C4'-P-C4' energy: -68.563 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1592.965480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.965480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.739327 (E_RNA) where: Base-Base interactions energy: -1085.833 where: short stacking energy: -489.169 Base-Backbone interact. energy: -5.973 local terms energy: -501.933680 where: bonds (distance) C4'-P energy: -87.992 bonds (distance) P-C4' energy: -92.014 flat angles C4'-P-C4' energy: -104.325 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -147.288 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1549.124975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.124975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.271411 (E_RNA) where: Base-Base interactions energy: -1046.147 where: short stacking energy: -486.496 Base-Backbone interact. energy: -4.159 local terms energy: -499.964877 where: bonds (distance) C4'-P energy: -96.457 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -102.546 flat angles P-C4'-P energy: -69.537 tors. eta vs tors. theta energy: -143.067 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1478.458028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.458028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.378624 (E_RNA) where: Base-Base interactions energy: -1017.578 where: short stacking energy: -449.762 Base-Backbone interact. energy: -0.023 local terms energy: -462.777420 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -87.560 flat angles C4'-P-C4' energy: -95.937 flat angles P-C4'-P energy: -70.314 tors. eta vs tors. theta energy: -134.468 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1398.238246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.238246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.782089 (E_RNA) where: Base-Base interactions energy: -966.431 where: short stacking energy: -408.338 Base-Backbone interact. energy: 2.831 local terms energy: -436.182035 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -95.127 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1346.729472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.729472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.058697 (E_RNA) where: Base-Base interactions energy: -927.772 where: short stacking energy: -405.584 Base-Backbone interact. energy: -2.890 local terms energy: -417.396060 where: bonds (distance) C4'-P energy: -84.211 bonds (distance) P-C4' energy: -81.798 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -100.933 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1251.622718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.622718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.131969 (E_RNA) where: Base-Base interactions energy: -848.006 where: short stacking energy: -384.783 Base-Backbone interact. energy: -0.052 local terms energy: -406.073360 where: bonds (distance) C4'-P energy: -90.992 bonds (distance) P-C4' energy: -78.197 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -69.905 tors. eta vs tors. theta energy: -88.794 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1229.520389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.989767 (E_RNA) where: Base-Base interactions energy: -828.446 where: short stacking energy: -360.018 Base-Backbone interact. energy: 2.118 local terms energy: -403.662262 where: bonds (distance) C4'-P energy: -78.343 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -85.715 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -99.682 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1175.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.095287 (E_RNA) where: Base-Base interactions energy: -797.888 where: short stacking energy: -361.174 Base-Backbone interact. energy: -1.137 local terms energy: -381.069509 where: bonds (distance) C4'-P energy: -74.473 bonds (distance) P-C4' energy: -85.762 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1127.421098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.421098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.429670 (E_RNA) where: Base-Base interactions energy: -787.546 where: short stacking energy: -339.616 Base-Backbone interact. energy: 0.848 local terms energy: -341.731599 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -84.696 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1092.480402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.480402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.572992 (E_RNA) where: Base-Base interactions energy: -756.827 where: short stacking energy: -313.597 Base-Backbone interact. energy: 0.313 local terms energy: -340.059323 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1615.535587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.535587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.021109 (E_RNA) where: Base-Base interactions energy: -1097.790 where: short stacking energy: -493.089 Base-Backbone interact. energy: -1.693 local terms energy: -517.538431 where: bonds (distance) C4'-P energy: -94.585 bonds (distance) P-C4' energy: -88.205 flat angles C4'-P-C4' energy: -111.690 flat angles P-C4'-P energy: -80.170 tors. eta vs tors. theta energy: -142.887 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1542.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.012409 (E_RNA) where: Base-Base interactions energy: -1049.481 where: short stacking energy: -463.948 Base-Backbone interact. energy: -1.276 local terms energy: -493.254534 where: bonds (distance) C4'-P energy: -93.173 bonds (distance) P-C4' energy: -90.458 flat angles C4'-P-C4' energy: -108.162 flat angles P-C4'-P energy: -69.603 tors. eta vs tors. theta energy: -131.859 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1468.316924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.316924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.553373 (E_RNA) where: Base-Base interactions energy: -989.775 where: short stacking energy: -452.527 Base-Backbone interact. energy: -1.100 local terms energy: -478.678686 where: bonds (distance) C4'-P energy: -92.210 bonds (distance) P-C4' energy: -90.853 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -137.976 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1407.389685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.389685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.662740 (E_RNA) where: Base-Base interactions energy: -954.692 where: short stacking energy: -426.513 Base-Backbone interact. energy: 0.562 local terms energy: -456.532845 where: bonds (distance) C4'-P energy: -86.076 bonds (distance) P-C4' energy: -93.107 flat angles C4'-P-C4' energy: -94.526 flat angles P-C4'-P energy: -65.711 tors. eta vs tors. theta energy: -117.114 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1416.329461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.329461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.623375 (E_RNA) where: Base-Base interactions energy: -971.190 where: short stacking energy: -407.315 Base-Backbone interact. energy: -2.077 local terms energy: -445.356666 where: bonds (distance) C4'-P energy: -89.407 bonds (distance) P-C4' energy: -91.251 flat angles C4'-P-C4' energy: -101.803 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -112.920 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1266.918864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.454384 (E_RNA) where: Base-Base interactions energy: -873.356 where: short stacking energy: -362.717 Base-Backbone interact. energy: -0.346 local terms energy: -394.752544 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -81.592 flat angles C4'-P-C4' energy: -79.556 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1262.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.734047 (E_RNA) where: Base-Base interactions energy: -850.308 where: short stacking energy: -368.013 Base-Backbone interact. energy: -2.303 local terms energy: -412.123263 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -86.290 flat angles C4'-P-C4' energy: -103.156 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -99.510 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1189.247793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.247793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.197410 (E_RNA) where: Base-Base interactions energy: -823.961 where: short stacking energy: -345.464 Base-Backbone interact. energy: 1.788 local terms energy: -368.024040 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1136.584163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.584163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.016156 (E_RNA) where: Base-Base interactions energy: -765.824 where: short stacking energy: -325.202 Base-Backbone interact. energy: -1.876 local terms energy: -372.315986 where: bonds (distance) C4'-P energy: -79.124 bonds (distance) P-C4' energy: -72.991 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -79.722 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1087.462110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.462110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.607427 (E_RNA) where: Base-Base interactions energy: -732.994 where: short stacking energy: -305.163 Base-Backbone interact. energy: -0.890 local terms energy: -355.722738 where: bonds (distance) C4'-P energy: -70.962 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1622.566297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.566297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.398330 (E_RNA) where: Base-Base interactions energy: -1110.742 where: short stacking energy: -491.680 Base-Backbone interact. energy: -3.321 local terms energy: -509.335781 where: bonds (distance) C4'-P energy: -93.131 bonds (distance) P-C4' energy: -92.634 flat angles C4'-P-C4' energy: -106.026 flat angles P-C4'-P energy: -76.843 tors. eta vs tors. theta energy: -140.702 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1501.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.640992 (E_RNA) where: Base-Base interactions energy: -1030.295 where: short stacking energy: -472.137 Base-Backbone interact. energy: -1.394 local terms energy: -470.951751 where: bonds (distance) C4'-P energy: -82.490 bonds (distance) P-C4' energy: -89.485 flat angles C4'-P-C4' energy: -101.744 flat angles P-C4'-P energy: -63.269 tors. eta vs tors. theta energy: -133.963 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1474.229204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.965687 (E_RNA) where: Base-Base interactions energy: -1004.929 where: short stacking energy: -465.997 Base-Backbone interact. energy: -0.668 local terms energy: -470.369242 where: bonds (distance) C4'-P energy: -88.402 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -105.953 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -129.921 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1399.396797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.396797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.999701 (E_RNA) where: Base-Base interactions energy: -968.432 where: short stacking energy: -414.128 Base-Backbone interact. energy: -0.049 local terms energy: -432.519271 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -75.842 flat angles C4'-P-C4' energy: -102.735 flat angles P-C4'-P energy: -65.239 tors. eta vs tors. theta energy: -112.578 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1366.557644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.557644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.288804 (E_RNA) where: Base-Base interactions energy: -940.051 where: short stacking energy: -406.904 Base-Backbone interact. energy: -0.779 local terms energy: -426.458575 where: bonds (distance) C4'-P energy: -82.068 bonds (distance) P-C4' energy: -89.373 flat angles C4'-P-C4' energy: -92.401 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -103.256 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1306.194792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.194792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.547160 (E_RNA) where: Base-Base interactions energy: -874.567 where: short stacking energy: -377.045 Base-Backbone interact. energy: -1.284 local terms energy: -433.696297 where: bonds (distance) C4'-P energy: -87.190 bonds (distance) P-C4' energy: -95.221 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -105.559 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1246.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.126408 (E_RNA) where: Base-Base interactions energy: -847.865 where: short stacking energy: -367.450 Base-Backbone interact. energy: 0.751 local terms energy: -401.012847 where: bonds (distance) C4'-P energy: -83.982 bonds (distance) P-C4' energy: -95.332 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1198.138297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.138297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.727884 (E_RNA) where: Base-Base interactions energy: -835.462 where: short stacking energy: -362.614 Base-Backbone interact. energy: 1.203 local terms energy: -366.468882 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -87.866 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1092.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.738027 (E_RNA) where: Base-Base interactions energy: -725.218 where: short stacking energy: -313.760 Base-Backbone interact. energy: -0.363 local terms energy: -369.156553 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1068.609279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.609279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.813615 (E_RNA) where: Base-Base interactions energy: -755.068 where: short stacking energy: -285.804 Base-Backbone interact. energy: -2.148 local terms energy: -313.597493 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -80.706 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1581.790851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.536866 (E_RNA) where: Base-Base interactions energy: -1101.842 where: short stacking energy: -486.730 Base-Backbone interact. energy: -3.780 local terms energy: -477.915123 where: bonds (distance) C4'-P energy: -77.136 bonds (distance) P-C4' energy: -94.138 flat angles C4'-P-C4' energy: -102.565 flat angles P-C4'-P energy: -67.051 tors. eta vs tors. theta energy: -137.025 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. 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: -1493.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.202014 (E_RNA) where: Base-Base interactions energy: -1004.637 where: short stacking energy: -448.644 Base-Backbone interact. energy: -0.061 local terms energy: -490.504273 where: bonds (distance) C4'-P energy: -95.242 bonds (distance) P-C4' energy: -94.729 flat angles C4'-P-C4' energy: -97.834 flat angles P-C4'-P energy: -74.428 tors. eta vs tors. theta energy: -128.271 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1447.631032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.631032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.916277 (E_RNA) where: Base-Base interactions energy: -995.437 where: short stacking energy: -433.997 Base-Backbone interact. energy: -0.898 local terms energy: -453.580914 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -107.903 flat angles P-C4'-P energy: -72.542 tors. eta vs tors. theta energy: -119.984 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1423.832406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.832406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.638566 (E_RNA) where: Base-Base interactions energy: -976.992 where: short stacking energy: -460.878 Base-Backbone interact. energy: -1.075 local terms energy: -447.572300 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -88.520 flat angles C4'-P-C4' energy: -101.730 flat angles P-C4'-P energy: -71.001 tors. eta vs tors. theta energy: -119.299 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1344.898846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.898846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.312591 (E_RNA) where: Base-Base interactions energy: -931.053 where: short stacking energy: -407.357 Base-Backbone interact. energy: 1.490 local terms energy: -416.749432 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -117.055 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1262.261312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.261312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.831894 (E_RNA) where: Base-Base interactions energy: -855.507 where: short stacking energy: -357.196 Base-Backbone interact. energy: 1.104 local terms energy: -409.428851 where: bonds (distance) C4'-P energy: -84.232 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -89.643 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -101.691 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1242.476475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.476475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.784812 (E_RNA) where: Base-Base interactions energy: -856.169 where: short stacking energy: -364.197 Base-Backbone interact. energy: 0.748 local terms energy: -388.364117 where: bonds (distance) C4'-P energy: -88.092 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -92.666 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1175.857122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.857122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.577129 (E_RNA) where: Base-Base interactions energy: -802.667 where: short stacking energy: -329.070 Base-Backbone interact. energy: -1.002 local terms energy: -375.907862 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -85.573 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -93.233 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1135.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.411572 (E_RNA) where: Base-Base interactions energy: -794.585 where: short stacking energy: -329.768 Base-Backbone interact. energy: -0.994 local terms energy: -341.832504 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -90.729 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1118.423742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.423742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.468756 (E_RNA) where: Base-Base interactions energy: -763.489 where: short stacking energy: -309.774 Base-Backbone interact. energy: 2.414 local terms energy: -358.393854 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1619.654537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.654537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.123193 (E_RNA) where: Base-Base interactions energy: -1106.331 where: short stacking energy: -516.300 Base-Backbone interact. energy: -1.458 local terms energy: -513.334082 where: bonds (distance) C4'-P energy: -95.148 bonds (distance) P-C4' energy: -91.313 flat angles C4'-P-C4' energy: -103.578 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -151.737 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1503.606563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.931436 (E_RNA) where: Base-Base interactions energy: -1020.949 where: short stacking energy: -478.088 Base-Backbone interact. energy: -2.792 local terms energy: -480.190304 where: bonds (distance) C4'-P energy: -92.557 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -70.073 tors. eta vs tors. theta energy: -133.423 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1449.147695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.147695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.277693 (E_RNA) where: Base-Base interactions energy: -985.940 where: short stacking energy: -421.785 Base-Backbone interact. energy: -1.446 local terms energy: -463.892358 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -69.598 tors. eta vs tors. theta energy: -126.768 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1427.920997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.920997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.916425 (E_RNA) where: Base-Base interactions energy: -992.725 where: short stacking energy: -436.885 Base-Backbone interact. energy: -0.884 local terms energy: -436.307870 where: bonds (distance) C4'-P energy: -80.607 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -85.249 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -121.962 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1365.764144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.764144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.672403 (E_RNA) where: Base-Base interactions energy: -931.472 where: short stacking energy: -407.523 Base-Backbone interact. energy: -0.776 local terms energy: -434.424736 where: bonds (distance) C4'-P energy: -84.994 bonds (distance) P-C4' energy: -78.683 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -119.528 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1262.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.901664 (E_RNA) where: Base-Base interactions energy: -841.524 where: short stacking energy: -364.529 Base-Backbone interact. energy: -0.883 local terms energy: -421.494280 where: bonds (distance) C4'-P energy: -89.645 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1253.549414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.549414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.228630 (E_RNA) where: Base-Base interactions energy: -846.323 where: short stacking energy: -352.130 Base-Backbone interact. energy: -2.190 local terms energy: -406.716107 where: bonds (distance) C4'-P energy: -75.565 bonds (distance) P-C4' energy: -87.783 flat angles C4'-P-C4' energy: -100.293 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1180.468503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.468503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.541288 (E_RNA) where: Base-Base interactions energy: -799.760 where: short stacking energy: -360.652 Base-Backbone interact. energy: -1.888 local terms energy: -382.893782 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -84.174 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -92.688 Dist. restrs. and SS energy: 4.073 (S_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: 124 Temperature: 1.300000 Total energy: -1103.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.045447 (E_RNA) where: Base-Base interactions energy: -747.144 where: short stacking energy: -313.497 Base-Backbone interact. energy: -1.994 local terms energy: -356.907776 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -81.510 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1126.365235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.365235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.271386 (E_RNA) where: Base-Base interactions energy: -778.483 where: short stacking energy: -313.602 Base-Backbone interact. energy: 0.477 local terms energy: -350.265515 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1613.467608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.467608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.036723 (E_RNA) where: Base-Base interactions energy: -1108.809 where: short stacking energy: -499.281 Base-Backbone interact. energy: -1.460 local terms energy: -504.767158 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -98.573 flat angles C4'-P-C4' energy: -102.013 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -147.859 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1517.529541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.529541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.855386 (E_RNA) where: Base-Base interactions energy: -1024.510 where: short stacking energy: -463.520 Base-Backbone interact. energy: -0.757 local terms energy: -494.588178 where: bonds (distance) C4'-P energy: -93.838 bonds (distance) P-C4' energy: -95.082 flat angles C4'-P-C4' energy: -100.101 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -128.937 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1443.428081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.428081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.013310 (E_RNA) where: Base-Base interactions energy: -969.615 where: short stacking energy: -420.902 Base-Backbone interact. energy: -1.781 local terms energy: -476.617496 where: bonds (distance) C4'-P energy: -91.178 bonds (distance) P-C4' energy: -94.664 flat angles C4'-P-C4' energy: -98.292 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -130.554 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1404.978445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.978445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.063703 (E_RNA) where: Base-Base interactions energy: -956.730 where: short stacking energy: -418.174 Base-Backbone interact. energy: -2.205 local terms energy: -447.128441 where: bonds (distance) C4'-P energy: -95.309 bonds (distance) P-C4' energy: -88.601 flat angles C4'-P-C4' energy: -94.603 flat angles P-C4'-P energy: -57.630 tors. eta vs tors. theta energy: -110.985 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1348.859525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.859525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.697099 (E_RNA) where: Base-Base interactions energy: -933.082 where: short stacking energy: -413.186 Base-Backbone interact. energy: -2.132 local terms energy: -417.482389 where: bonds (distance) C4'-P energy: -82.437 bonds (distance) P-C4' energy: -81.197 flat angles C4'-P-C4' energy: -91.848 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: 3.838 (S_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: 125 Temperature: 1.150000 Total energy: -1334.405962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.993119 (E_RNA) where: Base-Base interactions energy: -907.026 where: short stacking energy: -397.310 Base-Backbone interact. energy: -0.766 local terms energy: -429.201878 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -74.371 flat angles C4'-P-C4' energy: -96.021 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -119.836 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1232.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.836788 (E_RNA) where: Base-Base interactions energy: -840.546 where: short stacking energy: -367.187 Base-Backbone interact. energy: -2.104 local terms energy: -391.186046 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -93.744 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1146.412704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.412704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.724373 (E_RNA) where: Base-Base interactions energy: -785.453 where: short stacking energy: -320.034 Base-Backbone interact. energy: -0.030 local terms energy: -363.241947 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1118.338150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.338150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.208659 (E_RNA) where: Base-Base interactions energy: -775.112 where: short stacking energy: -313.985 Base-Backbone interact. energy: 1.375 local terms energy: -346.471359 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1105.213982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.213982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.173392 (E_RNA) where: Base-Base interactions energy: -784.470 where: short stacking energy: -313.215 Base-Backbone interact. energy: 4.566 local terms energy: -326.270268 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -82.304 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1623.006593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.006593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.979885 (E_RNA) where: Base-Base interactions energy: -1110.696 where: short stacking energy: -492.349 Base-Backbone interact. energy: -2.522 local terms energy: -511.761851 where: bonds (distance) C4'-P energy: -94.772 bonds (distance) P-C4' energy: -89.130 flat angles C4'-P-C4' energy: -100.442 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -151.630 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1521.049086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.049086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.241239 (E_RNA) where: Base-Base interactions energy: -1044.428 where: short stacking energy: -468.925 Base-Backbone interact. energy: -0.419 local terms energy: -477.394160 where: bonds (distance) C4'-P energy: -83.729 bonds (distance) P-C4' energy: -89.252 flat angles C4'-P-C4' energy: -96.931 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -138.229 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1484.817786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.817786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.085482 (E_RNA) where: Base-Base interactions energy: -1025.816 where: short stacking energy: -434.600 Base-Backbone interact. energy: -1.479 local terms energy: -458.790359 where: bonds (distance) C4'-P energy: -94.858 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -95.735 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -119.954 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1435.103838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.103838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.233556 (E_RNA) where: Base-Base interactions energy: -975.564 where: short stacking energy: -426.352 Base-Backbone interact. energy: -0.904 local terms energy: -460.765544 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -89.008 flat angles C4'-P-C4' energy: -100.855 flat angles P-C4'-P energy: -68.672 tors. eta vs tors. theta energy: -122.121 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1280.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.196946 (E_RNA) where: Base-Base interactions energy: -871.464 where: short stacking energy: -374.022 Base-Backbone interact. energy: -3.041 local terms energy: -406.692351 where: bonds (distance) C4'-P energy: -79.832 bonds (distance) P-C4' energy: -76.581 flat angles C4'-P-C4' energy: -91.985 flat angles P-C4'-P energy: -66.650 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1281.648798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.648798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.603235 (E_RNA) where: Base-Base interactions energy: -900.378 where: short stacking energy: -374.278 Base-Backbone interact. energy: -1.465 local terms energy: -380.760868 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1224.214983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.214983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.073792 (E_RNA) where: Base-Base interactions energy: -834.155 where: short stacking energy: -350.939 Base-Backbone interact. energy: -0.683 local terms energy: -391.235569 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -81.487 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -100.210 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1150.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.926996 (E_RNA) where: Base-Base interactions energy: -769.578 where: short stacking energy: -318.601 Base-Backbone interact. energy: 0.353 local terms energy: -382.701441 where: bonds (distance) C4'-P energy: -75.557 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1122.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.269433 (E_RNA) where: Base-Base interactions energy: -785.651 where: short stacking energy: -340.422 Base-Backbone interact. energy: -1.707 local terms energy: -335.911077 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1083.591397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.591397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.197772 (E_RNA) where: Base-Base interactions energy: -748.342 where: short stacking energy: -318.692 Base-Backbone interact. energy: 2.870 local terms energy: -339.725654 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -80.991 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1623.074152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.074152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.976549 (E_RNA) where: Base-Base interactions energy: -1118.431 where: short stacking energy: -470.386 Base-Backbone interact. energy: -5.167 local terms energy: -501.378593 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -96.252 flat angles C4'-P-C4' energy: -104.312 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -143.588 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1504.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.052114 (E_RNA) where: Base-Base interactions energy: -1047.601 where: short stacking energy: -447.031 Base-Backbone interact. energy: 0.255 local terms energy: -458.705875 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -86.572 flat angles C4'-P-C4' energy: -100.994 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -127.812 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1482.101286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.101286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.888948 (E_RNA) where: Base-Base interactions energy: -1012.406 where: short stacking energy: -458.992 Base-Backbone interact. energy: -1.018 local terms energy: -473.465007 where: bonds (distance) C4'-P energy: -84.985 bonds (distance) P-C4' energy: -95.971 flat angles C4'-P-C4' energy: -91.793 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -141.325 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1411.184486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.184486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.302378 (E_RNA) where: Base-Base interactions energy: -975.599 where: short stacking energy: -428.520 Base-Backbone interact. energy: 0.353 local terms energy: -437.056155 where: bonds (distance) C4'-P energy: -91.390 bonds (distance) P-C4' energy: -79.027 flat angles C4'-P-C4' energy: -89.861 flat angles P-C4'-P energy: -64.450 tors. eta vs tors. theta energy: -112.329 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1289.023506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.023506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.760707 (E_RNA) where: Base-Base interactions energy: -859.059 where: short stacking energy: -382.389 Base-Backbone interact. energy: -0.392 local terms energy: -432.309759 where: bonds (distance) C4'-P energy: -86.900 bonds (distance) P-C4' energy: -91.848 flat angles C4'-P-C4' energy: -96.999 flat angles P-C4'-P energy: -58.345 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1303.111336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.044041 (E_RNA) where: Base-Base interactions energy: -883.515 where: short stacking energy: -402.987 Base-Backbone interact. energy: -1.951 local terms energy: -419.578025 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -83.653 flat angles C4'-P-C4' energy: -89.527 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -109.504 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1223.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.777520 (E_RNA) where: Base-Base interactions energy: -846.505 where: short stacking energy: -360.669 Base-Backbone interact. energy: -1.476 local terms energy: -376.796523 where: bonds (distance) C4'-P energy: -77.221 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -96.901 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1171.319086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.319086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.785636 (E_RNA) where: Base-Base interactions energy: -819.268 where: short stacking energy: -329.972 Base-Backbone interact. energy: -3.056 local terms energy: -351.460980 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -77.641 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -88.994 Dist. restrs. and SS energy: 2.467 (S_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: 127 Temperature: 1.300000 Total energy: -1141.984299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.984299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.049082 (E_RNA) where: Base-Base interactions energy: -798.858 where: short stacking energy: -320.100 Base-Backbone interact. energy: 0.207 local terms energy: -344.398150 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -71.049 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1102.052285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.052285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.194772 (E_RNA) where: Base-Base interactions energy: -762.006 where: short stacking energy: -317.803 Base-Backbone interact. energy: -0.542 local terms energy: -340.646881 where: bonds (distance) C4'-P energy: -74.297 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1580.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.227607 (E_RNA) where: Base-Base interactions energy: -1083.927 where: short stacking energy: -468.656 Base-Backbone interact. energy: -2.942 local terms energy: -495.358036 where: bonds (distance) C4'-P energy: -89.571 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -107.773 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -146.527 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1526.214709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.214709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.434239 (E_RNA) where: Base-Base interactions energy: -1047.821 where: short stacking energy: -433.910 Base-Backbone interact. energy: -3.059 local terms energy: -476.554425 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -83.505 flat angles C4'-P-C4' energy: -99.699 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -136.960 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1458.013966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.013966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.720959 (E_RNA) where: Base-Base interactions energy: -1011.539 where: short stacking energy: -443.364 Base-Backbone interact. energy: -1.678 local terms energy: -446.503879 where: bonds (distance) C4'-P energy: -78.104 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -98.423 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -124.249 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1428.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.730798 (E_RNA) where: Base-Base interactions energy: -964.213 where: short stacking energy: -421.684 Base-Backbone interact. energy: -1.562 local terms energy: -463.956337 where: bonds (distance) C4'-P energy: -89.538 bonds (distance) P-C4' energy: -85.539 flat angles C4'-P-C4' energy: -101.463 flat angles P-C4'-P energy: -67.410 tors. eta vs tors. theta energy: -120.007 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1378.576552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.576552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.095335 (E_RNA) where: Base-Base interactions energy: -946.463 where: short stacking energy: -420.505 Base-Backbone interact. energy: -0.686 local terms energy: -433.946731 where: bonds (distance) C4'-P energy: -85.652 bonds (distance) P-C4' energy: -81.834 flat angles C4'-P-C4' energy: -88.728 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -122.440 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1270.646424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.646424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.554071 (E_RNA) where: Base-Base interactions energy: -844.597 where: short stacking energy: -385.373 Base-Backbone interact. energy: 1.984 local terms energy: -428.941057 where: bonds (distance) C4'-P energy: -86.023 bonds (distance) P-C4' energy: -96.224 flat angles C4'-P-C4' energy: -93.757 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1220.601397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.601397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.280715 (E_RNA) where: Base-Base interactions energy: -836.304 where: short stacking energy: -350.201 Base-Backbone interact. energy: 0.288 local terms energy: -389.264802 where: bonds (distance) C4'-P energy: -80.412 bonds (distance) P-C4' energy: -91.251 flat angles C4'-P-C4' energy: -69.247 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1175.357522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.357522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.347338 (E_RNA) where: Base-Base interactions energy: -793.752 where: short stacking energy: -324.968 Base-Backbone interact. energy: 1.102 local terms energy: -384.697160 where: bonds (distance) C4'-P energy: -82.514 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -83.965 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1134.197433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.197433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.668924 (E_RNA) where: Base-Base interactions energy: -762.877 where: short stacking energy: -312.172 Base-Backbone interact. energy: -1.127 local terms energy: -370.664844 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -87.333 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1058.711615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.711615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.080523 (E_RNA) where: Base-Base interactions energy: -710.447 where: short stacking energy: -290.270 Base-Backbone interact. energy: 0.260 local terms energy: -349.893690 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1609.140272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.140272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.648850 (E_RNA) where: Base-Base interactions energy: -1116.145 where: short stacking energy: -479.593 Base-Backbone interact. energy: -4.581 local terms energy: -488.922685 where: bonds (distance) C4'-P energy: -83.468 bonds (distance) P-C4' energy: -94.675 flat angles C4'-P-C4' energy: -103.247 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: -142.240 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1515.560522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.560522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.028545 (E_RNA) where: Base-Base interactions energy: -1042.945 where: short stacking energy: -465.427 Base-Backbone interact. energy: 0.946 local terms energy: -477.030355 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -86.296 flat angles C4'-P-C4' energy: -98.671 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -141.982 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1472.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.713724 (E_RNA) where: Base-Base interactions energy: -998.497 where: short stacking energy: -434.088 Base-Backbone interact. energy: -1.240 local terms energy: -473.976351 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -93.640 flat angles C4'-P-C4' energy: -103.422 flat angles P-C4'-P energy: -68.803 tors. eta vs tors. theta energy: -122.436 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1422.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.531436 (E_RNA) where: Base-Base interactions energy: -983.101 where: short stacking energy: -423.753 Base-Backbone interact. energy: 2.084 local terms energy: -443.514471 where: bonds (distance) C4'-P energy: -92.969 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -92.991 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -123.786 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1360.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.540170 (E_RNA) where: Base-Base interactions energy: -934.823 where: short stacking energy: -389.984 Base-Backbone interact. energy: 0.218 local terms energy: -427.935126 where: bonds (distance) C4'-P energy: -81.350 bonds (distance) P-C4' energy: -84.952 flat angles C4'-P-C4' energy: -91.217 flat angles P-C4'-P energy: -67.569 tors. eta vs tors. theta energy: -102.848 Dist. restrs. and SS energy: 2.002 (S_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: 129 Temperature: 1.150000 Total energy: -1270.485672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.485672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.949420 (E_RNA) where: Base-Base interactions energy: -861.770 where: short stacking energy: -385.534 Base-Backbone interact. energy: -1.405 local terms energy: -409.773799 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -88.280 flat angles P-C4'-P energy: -66.031 tors. eta vs tors. theta energy: -97.750 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1224.807599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.350601 (E_RNA) where: Base-Base interactions energy: -827.018 where: short stacking energy: -347.353 Base-Backbone interact. energy: 1.238 local terms energy: -400.571088 where: bonds (distance) C4'-P energy: -90.662 bonds (distance) P-C4' energy: -85.941 flat angles C4'-P-C4' energy: -88.775 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1192.297904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.297904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.975156 (E_RNA) where: Base-Base interactions energy: -833.307 where: short stacking energy: -354.899 Base-Backbone interact. energy: -0.306 local terms energy: -360.362119 where: bonds (distance) C4'-P energy: -70.606 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1127.515798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.515798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.483598 (E_RNA) where: Base-Base interactions energy: -753.204 where: short stacking energy: -304.126 Base-Backbone interact. energy: 0.104 local terms energy: -376.383784 where: bonds (distance) C4'-P energy: -86.839 bonds (distance) P-C4' energy: -83.463 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1058.115753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.115753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.978777 (E_RNA) where: Base-Base interactions energy: -691.814 where: short stacking energy: -288.148 Base-Backbone interact. energy: 1.016 local terms energy: -369.180139 where: bonds (distance) C4'-P energy: -78.382 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -91.769 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1629.847138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.847138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.738375 (E_RNA) where: Base-Base interactions energy: -1141.244 where: short stacking energy: -472.318 Base-Backbone interact. energy: -0.259 local terms energy: -489.235482 where: bonds (distance) C4'-P energy: -91.666 bonds (distance) P-C4' energy: -88.514 flat angles C4'-P-C4' energy: -100.985 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1511.884546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.884546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.806428 (E_RNA) where: Base-Base interactions energy: -1028.981 where: short stacking energy: -457.036 Base-Backbone interact. energy: 1.401 local terms energy: -486.226604 where: bonds (distance) C4'-P energy: -93.898 bonds (distance) P-C4' energy: -95.738 flat angles C4'-P-C4' energy: -101.239 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -135.902 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1482.141536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.141536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.872416 (E_RNA) where: Base-Base interactions energy: -1020.364 where: short stacking energy: -475.724 Base-Backbone interact. energy: 0.631 local terms energy: -464.140026 where: bonds (distance) C4'-P energy: -78.889 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -103.311 flat angles P-C4'-P energy: -67.631 tors. eta vs tors. theta energy: -132.856 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1418.209002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.467277 (E_RNA) where: Base-Base interactions energy: -980.998 where: short stacking energy: -420.446 Base-Backbone interact. energy: -2.105 local terms energy: -436.364600 where: bonds (distance) C4'-P energy: -84.679 bonds (distance) P-C4' energy: -87.700 flat angles C4'-P-C4' energy: -97.548 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -112.083 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1382.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.147147 (E_RNA) where: Base-Base interactions energy: -982.595 where: short stacking energy: -419.734 Base-Backbone interact. energy: -1.239 local terms energy: -399.313946 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -88.233 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -116.711 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1269.814929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.814929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.129142 (E_RNA) where: Base-Base interactions energy: -864.366 where: short stacking energy: -386.603 Base-Backbone interact. energy: 0.303 local terms energy: -408.066408 where: bonds (distance) C4'-P energy: -87.580 bonds (distance) P-C4' energy: -79.506 flat angles C4'-P-C4' energy: -83.142 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1237.484572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.114556 (E_RNA) where: Base-Base interactions energy: -863.432 where: short stacking energy: -361.318 Base-Backbone interact. energy: -1.876 local terms energy: -374.806302 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -74.236 flat angles C4'-P-C4' energy: -79.301 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1163.120594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.120594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.482534 (E_RNA) where: Base-Base interactions energy: -803.475 where: short stacking energy: -341.716 Base-Backbone interact. energy: -3.641 local terms energy: -358.366495 where: bonds (distance) C4'-P energy: -83.645 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -84.830 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1148.784929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.784929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.354682 (E_RNA) where: Base-Base interactions energy: -776.124 where: short stacking energy: -315.886 Base-Backbone interact. energy: -1.100 local terms energy: -373.130801 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -71.655 flat angles C4'-P-C4' energy: -90.049 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1076.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.349567 (E_RNA) where: Base-Base interactions energy: -755.023 where: short stacking energy: -308.706 Base-Backbone interact. energy: -0.621 local terms energy: -323.705932 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -77.258 flat angles C4'-P-C4' energy: -93.363 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1612.253380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.253380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.434787 (E_RNA) where: Base-Base interactions energy: -1117.168 where: short stacking energy: -482.517 Base-Backbone interact. energy: -2.682 local terms energy: -493.584242 where: bonds (distance) C4'-P energy: -84.103 bonds (distance) P-C4' energy: -93.125 flat angles C4'-P-C4' energy: -109.329 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -146.032 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1551.707975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.707975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.365837 (E_RNA) where: Base-Base interactions energy: -1073.369 where: short stacking energy: -487.844 Base-Backbone interact. energy: -0.464 local terms energy: -480.532646 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -86.369 flat angles C4'-P-C4' energy: -106.505 flat angles P-C4'-P energy: -66.764 tors. eta vs tors. theta energy: -134.378 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1518.330713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.330713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.864869 (E_RNA) where: Base-Base interactions energy: -1044.998 where: short stacking energy: -465.168 Base-Backbone interact. energy: -4.016 local terms energy: -470.850757 where: bonds (distance) C4'-P energy: -81.552 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -99.345 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -142.643 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1436.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.694724 (E_RNA) where: Base-Base interactions energy: -996.287 where: short stacking energy: -429.174 Base-Backbone interact. energy: -0.398 local terms energy: -441.009022 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -78.153 flat angles C4'-P-C4' energy: -100.533 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -121.218 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1395.467080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.467080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.707893 (E_RNA) where: Base-Base interactions energy: -970.526 where: short stacking energy: -427.978 Base-Backbone interact. energy: 0.471 local terms energy: -427.652560 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -89.166 flat angles C4'-P-C4' energy: -94.475 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -119.857 Dist. restrs. and SS energy: 2.241 (S_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: 131 Temperature: 1.150000 Total energy: -1272.522161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.522161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.779893 (E_RNA) where: Base-Base interactions energy: -878.952 where: short stacking energy: -375.731 Base-Backbone interact. energy: 2.477 local terms energy: -397.304800 where: bonds (distance) C4'-P energy: -88.575 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1238.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.649594 (E_RNA) where: Base-Base interactions energy: -827.165 where: short stacking energy: -350.446 Base-Backbone interact. energy: -1.510 local terms energy: -411.974354 where: bonds (distance) C4'-P energy: -79.441 bonds (distance) P-C4' energy: -86.939 flat angles C4'-P-C4' energy: -91.857 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1214.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.152387 (E_RNA) where: Base-Base interactions energy: -848.465 where: short stacking energy: -352.698 Base-Backbone interact. energy: 1.799 local terms energy: -371.486842 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -90.868 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -85.797 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1134.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.771997 (E_RNA) where: Base-Base interactions energy: -782.702 where: short stacking energy: -323.621 Base-Backbone interact. energy: -1.247 local terms energy: -354.823565 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -81.929 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1054.127772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.127772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.672087 (E_RNA) where: Base-Base interactions energy: -728.214 where: short stacking energy: -309.328 Base-Backbone interact. energy: -0.981 local terms energy: -328.476555 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1587.913769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.913769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.939378 (E_RNA) where: Base-Base interactions energy: -1078.978 where: short stacking energy: -471.751 Base-Backbone interact. energy: -0.309 local terms energy: -509.652336 where: bonds (distance) C4'-P energy: -93.309 bonds (distance) P-C4' energy: -92.534 flat angles C4'-P-C4' energy: -107.543 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -139.788 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1570.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.314593 (E_RNA) where: Base-Base interactions energy: -1083.853 where: short stacking energy: -455.522 Base-Backbone interact. energy: -0.572 local terms energy: -486.889411 where: bonds (distance) C4'-P energy: -91.601 bonds (distance) P-C4' energy: -97.964 flat angles C4'-P-C4' energy: -95.642 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -143.207 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1483.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.047140 (E_RNA) where: Base-Base interactions energy: -1026.941 where: short stacking energy: -455.794 Base-Backbone interact. energy: -1.310 local terms energy: -456.795256 where: bonds (distance) C4'-P energy: -81.746 bonds (distance) P-C4' energy: -87.673 flat angles C4'-P-C4' energy: -96.560 flat angles P-C4'-P energy: -65.958 tors. eta vs tors. theta energy: -124.857 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1420.567179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.567179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.993598 (E_RNA) where: Base-Base interactions energy: -979.782 where: short stacking energy: -419.840 Base-Backbone interact. energy: 2.354 local terms energy: -444.566114 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -95.999 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -72.727 tors. eta vs tors. theta energy: -115.969 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1417.657583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.657583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.112264 (E_RNA) where: Base-Base interactions energy: -974.121 where: short stacking energy: -412.956 Base-Backbone interact. energy: -2.312 local terms energy: -442.678942 where: bonds (distance) C4'-P energy: -80.027 bonds (distance) P-C4' energy: -89.680 flat angles C4'-P-C4' energy: -89.881 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -122.581 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1299.716124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.716124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.860070 (E_RNA) where: Base-Base interactions energy: -898.172 where: short stacking energy: -389.870 Base-Backbone interact. energy: -1.124 local terms energy: -401.563634 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -87.865 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -114.982 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1262.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.588188 (E_RNA) where: Base-Base interactions energy: -856.370 where: short stacking energy: -366.284 Base-Backbone interact. energy: -2.054 local terms energy: -405.164290 where: bonds (distance) C4'-P energy: -76.742 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -65.557 tors. eta vs tors. theta energy: -91.123 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1179.468057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.001496 (E_RNA) where: Base-Base interactions energy: -803.900 where: short stacking energy: -322.036 Base-Backbone interact. energy: -4.916 local terms energy: -374.184982 where: bonds (distance) C4'-P energy: -80.567 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -89.000 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1142.035118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.035118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.794782 (E_RNA) where: Base-Base interactions energy: -789.625 where: short stacking energy: -337.797 Base-Backbone interact. energy: -0.873 local terms energy: -354.296298 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -73.027 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1063.535432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.535432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.233532 (E_RNA) where: Base-Base interactions energy: -734.114 where: short stacking energy: -311.866 Base-Backbone interact. energy: -0.630 local terms energy: -330.489539 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -85.168 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1586.846609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.846609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.433635 (E_RNA) where: Base-Base interactions energy: -1088.647 where: short stacking energy: -485.806 Base-Backbone interact. energy: -1.757 local terms energy: -498.029747 where: bonds (distance) C4'-P energy: -91.205 bonds (distance) P-C4' energy: -89.501 flat angles C4'-P-C4' energy: -102.223 flat angles P-C4'-P energy: -66.355 tors. eta vs tors. theta energy: -148.745 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1566.244795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.244795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.962819 (E_RNA) where: Base-Base interactions energy: -1064.227 where: short stacking energy: -463.858 Base-Backbone interact. energy: -2.499 local terms energy: -500.237308 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -88.300 flat angles C4'-P-C4' energy: -106.161 flat angles P-C4'-P energy: -73.689 tors. eta vs tors. theta energy: -139.883 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1485.845585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.845585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.199676 (E_RNA) where: Base-Base interactions energy: -1025.758 where: short stacking energy: -450.014 Base-Backbone interact. energy: -0.544 local terms energy: -462.897294 where: bonds (distance) C4'-P energy: -86.795 bonds (distance) P-C4' energy: -86.605 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -72.463 tors. eta vs tors. theta energy: -127.194 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1436.631283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.631283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.908413 (E_RNA) where: Base-Base interactions energy: -983.051 where: short stacking energy: -427.801 Base-Backbone interact. energy: -3.167 local terms energy: -451.690705 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -86.167 flat angles C4'-P-C4' energy: -106.880 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -121.772 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1324.100137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.169396 (E_RNA) where: Base-Base interactions energy: -911.661 where: short stacking energy: -395.183 Base-Backbone interact. energy: 1.503 local terms energy: -415.011427 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -90.645 flat angles C4'-P-C4' energy: -86.542 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1282.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.344625 (E_RNA) where: Base-Base interactions energy: -879.713 where: short stacking energy: -364.030 Base-Backbone interact. energy: 0.390 local terms energy: -404.021999 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -88.120 flat angles P-C4'-P energy: -72.343 tors. eta vs tors. theta energy: -93.815 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1228.227201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.227201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.673773 (E_RNA) where: Base-Base interactions energy: -852.325 where: short stacking energy: -372.490 Base-Backbone interact. energy: -1.307 local terms energy: -376.042103 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -75.582 flat angles C4'-P-C4' energy: -83.108 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -90.747 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1186.873214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.873214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.663822 (E_RNA) where: Base-Base interactions energy: -821.945 where: short stacking energy: -332.885 Base-Backbone interact. energy: -0.469 local terms energy: -366.249291 where: bonds (distance) C4'-P energy: -77.965 bonds (distance) P-C4' energy: -76.804 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1163.349346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.349346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.173928 (E_RNA) where: Base-Base interactions energy: -801.972 where: short stacking energy: -349.429 Base-Backbone interact. energy: -0.772 local terms energy: -361.429636 where: bonds (distance) C4'-P energy: -91.214 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1066.962281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.962281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.987242 (E_RNA) where: Base-Base interactions energy: -742.369 where: short stacking energy: -302.194 Base-Backbone interact. energy: 3.105 local terms energy: -328.723066 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -92.292 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1621.645995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.645995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.642261 (E_RNA) where: Base-Base interactions energy: -1107.353 where: short stacking energy: -502.722 Base-Backbone interact. energy: -2.112 local terms energy: -514.177063 where: bonds (distance) C4'-P energy: -98.722 bonds (distance) P-C4' energy: -97.827 flat angles C4'-P-C4' energy: -107.916 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -139.846 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1539.313043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.313043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.730643 (E_RNA) where: Base-Base interactions energy: -1047.519 where: short stacking energy: -463.658 Base-Backbone interact. energy: -0.804 local terms energy: -491.407824 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -96.171 flat angles C4'-P-C4' energy: -105.309 flat angles P-C4'-P energy: -64.278 tors. eta vs tors. theta energy: -138.760 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1506.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.185546 (E_RNA) where: Base-Base interactions energy: -1036.596 where: short stacking energy: -453.614 Base-Backbone interact. energy: -1.715 local terms energy: -471.874989 where: bonds (distance) C4'-P energy: -87.170 bonds (distance) P-C4' energy: -81.156 flat angles C4'-P-C4' energy: -108.243 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -131.859 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1417.868943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.631228 (E_RNA) where: Base-Base interactions energy: -978.799 where: short stacking energy: -414.481 Base-Backbone interact. energy: 5.633 local terms energy: -447.465574 where: bonds (distance) C4'-P energy: -77.161 bonds (distance) P-C4' energy: -88.736 flat angles C4'-P-C4' energy: -92.293 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -116.962 Dist. restrs. and SS energy: 2.762 (S_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: 134 Temperature: 1.100000 Total energy: -1367.257512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.257512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.853637 (E_RNA) where: Base-Base interactions energy: -930.499 where: short stacking energy: -411.134 Base-Backbone interact. energy: -1.299 local terms energy: -437.056529 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -86.056 flat angles C4'-P-C4' energy: -91.725 flat angles P-C4'-P energy: -71.495 tors. eta vs tors. theta energy: -113.182 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1313.738394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.078624 (E_RNA) where: Base-Base interactions energy: -901.817 where: short stacking energy: -398.742 Base-Backbone interact. energy: -0.876 local terms energy: -414.385429 where: bonds (distance) C4'-P energy: -83.238 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -113.739 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1219.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.059754 (E_RNA) where: Base-Base interactions energy: -839.166 where: short stacking energy: -365.786 Base-Backbone interact. energy: -0.770 local terms energy: -381.124032 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -102.696 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1181.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.640862 (E_RNA) where: Base-Base interactions energy: -818.420 where: short stacking energy: -349.282 Base-Backbone interact. energy: -1.373 local terms energy: -364.847402 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -80.383 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1130.397749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.397749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.504958 (E_RNA) where: Base-Base interactions energy: -797.482 where: short stacking energy: -331.453 Base-Backbone interact. energy: 1.536 local terms energy: -336.558911 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1076.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.354286 (E_RNA) where: Base-Base interactions energy: -724.793 where: short stacking energy: -299.542 Base-Backbone interact. energy: -2.251 local terms energy: -354.310800 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1613.401062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.401062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.935962 (E_RNA) where: Base-Base interactions energy: -1117.251 where: short stacking energy: -502.521 Base-Backbone interact. energy: -0.511 local terms energy: -498.174091 where: bonds (distance) C4'-P energy: -87.216 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -144.692 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1518.087889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.087889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.641685 (E_RNA) where: Base-Base interactions energy: -1051.061 where: short stacking energy: -461.242 Base-Backbone interact. energy: -1.241 local terms energy: -466.339650 where: bonds (distance) C4'-P energy: -87.031 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -94.312 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -133.961 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1472.667551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.667551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.730589 (E_RNA) where: Base-Base interactions energy: -1002.281 where: short stacking energy: -446.898 Base-Backbone interact. energy: -2.457 local terms energy: -469.992611 where: bonds (distance) C4'-P energy: -87.440 bonds (distance) P-C4' energy: -94.810 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -64.958 tors. eta vs tors. theta energy: -121.786 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1365.383056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.383056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.464569 (E_RNA) where: Base-Base interactions energy: -956.321 where: short stacking energy: -431.929 Base-Backbone interact. energy: 1.021 local terms energy: -413.165170 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -65.883 flat angles C4'-P-C4' energy: -93.687 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -120.435 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. 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: -1415.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.155157 (E_RNA) where: Base-Base interactions energy: -994.418 where: short stacking energy: -405.757 Base-Backbone interact. energy: 1.245 local terms energy: -422.982737 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -74.805 flat angles C4'-P-C4' energy: -97.105 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -120.465 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1273.688786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.688786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.241653 (E_RNA) where: Base-Base interactions energy: -892.509 where: short stacking energy: -392.811 Base-Backbone interact. energy: 4.867 local terms energy: -388.599632 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -112.292 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1242.416849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.416849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.362312 (E_RNA) where: Base-Base interactions energy: -852.837 where: short stacking energy: -353.034 Base-Backbone interact. energy: 0.168 local terms energy: -391.693205 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -82.980 flat angles C4'-P-C4' energy: -92.107 flat angles P-C4'-P energy: -70.513 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1198.176628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.176628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.481310 (E_RNA) where: Base-Base interactions energy: -834.110 where: short stacking energy: -343.410 Base-Backbone interact. energy: -0.900 local terms energy: -365.471605 where: bonds (distance) C4'-P energy: -78.926 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -96.458 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1147.852821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.852821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.629594 (E_RNA) where: Base-Base interactions energy: -776.950 where: short stacking energy: -320.351 Base-Backbone interact. energy: 3.869 local terms energy: -377.547963 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -73.825 flat angles C4'-P-C4' energy: -93.556 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1084.266768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.266768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.453281 (E_RNA) where: Base-Base interactions energy: -751.693 where: short stacking energy: -315.577 Base-Backbone interact. energy: 3.830 local terms energy: -338.589985 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -86.757 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1583.905588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.905588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.983858 (E_RNA) where: Base-Base interactions energy: -1104.580 where: short stacking energy: -481.525 Base-Backbone interact. energy: -0.952 local terms energy: -480.451365 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -89.787 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -69.184 tors. eta vs tors. theta energy: -142.737 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1517.797839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.496490 (E_RNA) where: Base-Base interactions energy: -1030.818 where: short stacking energy: -469.105 Base-Backbone interact. energy: -2.858 local terms energy: -484.820206 where: bonds (distance) C4'-P energy: -84.422 bonds (distance) P-C4' energy: -92.897 flat angles C4'-P-C4' energy: -102.821 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -142.645 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1463.659449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.659449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.527867 (E_RNA) where: Base-Base interactions energy: -994.018 where: short stacking energy: -442.935 Base-Backbone interact. energy: -2.494 local terms energy: -469.016164 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -100.725 flat angles P-C4'-P energy: -71.697 tors. eta vs tors. theta energy: -125.943 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1370.874128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.874128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.919206 (E_RNA) where: Base-Base interactions energy: -938.475 where: short stacking energy: -395.414 Base-Backbone interact. energy: 3.106 local terms energy: -437.549742 where: bonds (distance) C4'-P energy: -82.347 bonds (distance) P-C4' energy: -94.477 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -114.427 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1353.818904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.818904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.602657 (E_RNA) where: Base-Base interactions energy: -915.256 where: short stacking energy: -392.817 Base-Backbone interact. energy: -2.827 local terms energy: -437.520267 where: bonds (distance) C4'-P energy: -82.920 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1325.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.955680 (E_RNA) where: Base-Base interactions energy: -908.684 where: short stacking energy: -383.318 Base-Backbone interact. energy: -0.580 local terms energy: -417.692558 where: bonds (distance) C4'-P energy: -90.729 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -87.051 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1257.542309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.542309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.893949 (E_RNA) where: Base-Base interactions energy: -867.589 where: short stacking energy: -357.625 Base-Backbone interact. energy: -1.388 local terms energy: -389.917342 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -79.005 flat angles C4'-P-C4' energy: -89.355 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -91.026 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1187.301704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.301704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.718475 (E_RNA) where: Base-Base interactions energy: -808.369 where: short stacking energy: -351.958 Base-Backbone interact. energy: -0.075 local terms energy: -380.275299 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1128.265645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.265645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.084710 (E_RNA) where: Base-Base interactions energy: -780.065 where: short stacking energy: -331.418 Base-Backbone interact. energy: 0.234 local terms energy: -350.253092 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1062.524023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.524023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.001770 (E_RNA) where: Base-Base interactions energy: -733.590 where: short stacking energy: -300.312 Base-Backbone interact. energy: -1.695 local terms energy: -328.717487 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1595.891089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.891089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.719240 (E_RNA) where: Base-Base interactions energy: -1091.019 where: short stacking energy: -469.689 Base-Backbone interact. energy: -3.671 local terms energy: -503.028957 where: bonds (distance) C4'-P energy: -86.591 bonds (distance) P-C4' energy: -99.169 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -150.371 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. 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: -1525.903012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.903012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.029777 (E_RNA) where: Base-Base interactions energy: -1047.960 where: short stacking energy: -452.433 Base-Backbone interact. energy: -0.932 local terms energy: -479.137607 where: bonds (distance) C4'-P energy: -94.909 bonds (distance) P-C4' energy: -95.632 flat angles C4'-P-C4' energy: -100.782 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -124.730 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1495.642244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.642244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.376757 (E_RNA) where: Base-Base interactions energy: -1003.644 where: short stacking energy: -454.258 Base-Backbone interact. energy: -1.859 local terms energy: -490.873524 where: bonds (distance) C4'-P energy: -94.791 bonds (distance) P-C4' energy: -104.620 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -138.308 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1423.959988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.959988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.901670 (E_RNA) where: Base-Base interactions energy: -984.570 where: short stacking energy: -405.269 Base-Backbone interact. energy: -1.666 local terms energy: -438.665115 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -89.804 flat angles C4'-P-C4' energy: -98.279 flat angles P-C4'-P energy: -61.197 tors. eta vs tors. theta energy: -111.944 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1373.646155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.646155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.959888 (E_RNA) where: Base-Base interactions energy: -972.543 where: short stacking energy: -412.224 Base-Backbone interact. energy: -1.046 local terms energy: -403.370698 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1339.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.811466 (E_RNA) where: Base-Base interactions energy: -914.554 where: short stacking energy: -396.524 Base-Backbone interact. energy: -0.106 local terms energy: -426.152202 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -82.578 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -115.606 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1197.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.113584 (E_RNA) where: Base-Base interactions energy: -834.466 where: short stacking energy: -370.063 Base-Backbone interact. energy: -1.495 local terms energy: -364.152624 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -84.670 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -90.611 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1188.152289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.152289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.739239 (E_RNA) where: Base-Base interactions energy: -796.255 where: short stacking energy: -338.263 Base-Backbone interact. energy: -1.881 local terms energy: -391.603682 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -93.377 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1195.577231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.577231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.300177 (E_RNA) where: Base-Base interactions energy: -860.580 where: short stacking energy: -362.427 Base-Backbone interact. energy: -1.465 local terms energy: -335.255391 where: bonds (distance) C4'-P energy: -74.283 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -92.850 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1055.663685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.663685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.075777 (E_RNA) where: Base-Base interactions energy: -724.375 where: short stacking energy: -272.146 Base-Backbone interact. energy: 3.154 local terms energy: -335.854851 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1590.203611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.203611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.426335 (E_RNA) where: Base-Base interactions energy: -1087.811 where: short stacking energy: -478.725 Base-Backbone interact. energy: -1.265 local terms energy: -502.349595 where: bonds (distance) C4'-P energy: -95.811 bonds (distance) P-C4' energy: -88.292 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1533.724632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.724632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.782050 (E_RNA) where: Base-Base interactions energy: -1040.807 where: short stacking energy: -445.042 Base-Backbone interact. energy: -0.798 local terms energy: -494.176755 where: bonds (distance) C4'-P energy: -101.662 bonds (distance) P-C4' energy: -92.300 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -59.897 tors. eta vs tors. theta energy: -140.163 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1489.523201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.523201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.996596 (E_RNA) where: Base-Base interactions energy: -1017.156 where: short stacking energy: -444.906 Base-Backbone interact. energy: -0.570 local terms energy: -473.270852 where: bonds (distance) C4'-P energy: -89.357 bonds (distance) P-C4' energy: -85.378 flat angles C4'-P-C4' energy: -107.203 flat angles P-C4'-P energy: -61.936 tors. eta vs tors. theta energy: -129.398 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1408.785996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.785996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.161473 (E_RNA) where: Base-Base interactions energy: -950.745 where: short stacking energy: -432.597 Base-Backbone interact. energy: -0.235 local terms energy: -459.181289 where: bonds (distance) C4'-P energy: -89.494 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -104.818 flat angles P-C4'-P energy: -62.626 tors. eta vs tors. theta energy: -115.434 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1357.870390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.870390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.091166 (E_RNA) where: Base-Base interactions energy: -951.383 where: short stacking energy: -396.902 Base-Backbone interact. energy: 2.790 local terms energy: -410.498224 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -85.720 flat angles C4'-P-C4' energy: -87.737 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -113.840 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1333.083211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.083211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.693926 (E_RNA) where: Base-Base interactions energy: -900.083 where: short stacking energy: -396.831 Base-Backbone interact. energy: -0.114 local terms energy: -434.496692 where: bonds (distance) C4'-P energy: -85.563 bonds (distance) P-C4' energy: -85.972 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -102.776 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1245.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.076371 (E_RNA) where: Base-Base interactions energy: -853.249 where: short stacking energy: -349.450 Base-Backbone interact. energy: -2.713 local terms energy: -391.114299 where: bonds (distance) C4'-P energy: -75.529 bonds (distance) P-C4' energy: -84.956 flat angles C4'-P-C4' energy: -84.173 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -93.797 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1174.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.595215 (E_RNA) where: Base-Base interactions energy: -827.956 where: short stacking energy: -341.241 Base-Backbone interact. energy: -0.726 local terms energy: -351.913584 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 5.765 (S_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: 138 Temperature: 1.300000 Total energy: -1141.350680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.350680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.963942 (E_RNA) where: Base-Base interactions energy: -777.118 where: short stacking energy: -331.435 Base-Backbone interact. energy: 0.856 local terms energy: -367.702302 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -79.831 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: 2.613 (S_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: 138 Temperature: 1.350000 Total energy: -1087.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.251195 (E_RNA) where: Base-Base interactions energy: -772.997 where: short stacking energy: -328.984 Base-Backbone interact. energy: -1.636 local terms energy: -316.617346 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -70.984 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1592.760654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.760654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.438876 (E_RNA) where: Base-Base interactions energy: -1092.081 where: short stacking energy: -482.013 Base-Backbone interact. energy: -1.143 local terms energy: -501.214774 where: bonds (distance) C4'-P energy: -95.348 bonds (distance) P-C4' energy: -86.264 flat angles C4'-P-C4' energy: -107.166 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -142.993 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. 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: -1539.752540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.752540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.808355 (E_RNA) where: Base-Base interactions energy: -1058.593 where: short stacking energy: -443.687 Base-Backbone interact. energy: -1.987 local terms energy: -480.228060 where: bonds (distance) C4'-P energy: -84.931 bonds (distance) P-C4' energy: -84.750 flat angles C4'-P-C4' energy: -109.065 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -130.942 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1483.470366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.470366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.056595 (E_RNA) where: Base-Base interactions energy: -1008.709 where: short stacking energy: -436.513 Base-Backbone interact. energy: -1.099 local terms energy: -477.248267 where: bonds (distance) C4'-P energy: -84.109 bonds (distance) P-C4' energy: -96.239 flat angles C4'-P-C4' energy: -104.847 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -136.968 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1435.903787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.903787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.960340 (E_RNA) where: Base-Base interactions energy: -990.656 where: short stacking energy: -431.428 Base-Backbone interact. energy: -0.441 local terms energy: -446.863492 where: bonds (distance) C4'-P energy: -87.376 bonds (distance) P-C4' energy: -89.690 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -116.536 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1373.078553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.078553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.209119 (E_RNA) where: Base-Base interactions energy: -916.289 where: short stacking energy: -420.304 Base-Backbone interact. energy: -3.992 local terms energy: -456.928635 where: bonds (distance) C4'-P energy: -82.302 bonds (distance) P-C4' energy: -93.117 flat angles C4'-P-C4' energy: -100.722 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -125.488 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1295.691162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.691162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.128620 (E_RNA) where: Base-Base interactions energy: -887.700 where: short stacking energy: -385.012 Base-Backbone interact. energy: -1.613 local terms energy: -407.815270 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -85.337 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -57.398 tors. eta vs tors. theta energy: -102.680 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1247.439100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.439100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.519814 (E_RNA) where: Base-Base interactions energy: -853.748 where: short stacking energy: -368.618 Base-Backbone interact. energy: 0.478 local terms energy: -396.249826 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -82.655 flat angles C4'-P-C4' energy: -85.760 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 2.081 (S_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: 139 Temperature: 1.250000 Total energy: -1195.186603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.186603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.118958 (E_RNA) where: Base-Base interactions energy: -839.273 where: short stacking energy: -334.903 Base-Backbone interact. energy: -0.421 local terms energy: -358.424333 where: bonds (distance) C4'-P energy: -83.834 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1211.578437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.578437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.543165 (E_RNA) where: Base-Base interactions energy: -834.868 where: short stacking energy: -338.105 Base-Backbone interact. energy: -1.402 local terms energy: -376.273263 where: bonds (distance) C4'-P energy: -74.865 bonds (distance) P-C4' energy: -79.284 flat angles C4'-P-C4' energy: -83.866 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -98.865 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1090.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.152910 (E_RNA) where: Base-Base interactions energy: -751.623 where: short stacking energy: -316.347 Base-Backbone interact. energy: -0.203 local terms energy: -342.326887 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1586.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.690764 (E_RNA) where: Base-Base interactions energy: -1092.820 where: short stacking energy: -478.757 Base-Backbone interact. energy: 1.697 local terms energy: -496.567827 where: bonds (distance) C4'-P energy: -94.351 bonds (distance) P-C4' energy: -86.201 flat angles C4'-P-C4' energy: -105.693 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -139.698 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1533.750155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.750155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.713705 (E_RNA) where: Base-Base interactions energy: -1075.344 where: short stacking energy: -464.583 Base-Backbone interact. energy: -2.188 local terms energy: -458.181057 where: bonds (distance) C4'-P energy: -85.962 bonds (distance) P-C4' energy: -77.791 flat angles C4'-P-C4' energy: -85.342 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -140.804 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1478.826908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.826908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.113909 (E_RNA) where: Base-Base interactions energy: -1017.900 where: short stacking energy: -420.880 Base-Backbone interact. energy: -1.398 local terms energy: -460.815971 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -97.944 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -132.669 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1407.482431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.482431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.233767 (E_RNA) where: Base-Base interactions energy: -988.233 where: short stacking energy: -424.349 Base-Backbone interact. energy: -1.287 local terms energy: -419.713224 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -88.938 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -121.787 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1334.348952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.348952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.771006 (E_RNA) where: Base-Base interactions energy: -913.064 where: short stacking energy: -394.055 Base-Backbone interact. energy: -2.893 local terms energy: -419.814902 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -101.305 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -101.433 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1322.982625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.982625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.792079 (E_RNA) where: Base-Base interactions energy: -909.019 where: short stacking energy: -374.972 Base-Backbone interact. energy: 0.097 local terms energy: -418.869939 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -82.274 flat angles C4'-P-C4' energy: -94.369 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -114.405 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1209.303796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.951702 (E_RNA) where: Base-Base interactions energy: -846.146 where: short stacking energy: -354.414 Base-Backbone interact. energy: -1.393 local terms energy: -363.412792 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1193.707900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.707900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.123421 (E_RNA) where: Base-Base interactions energy: -808.321 where: short stacking energy: -349.680 Base-Backbone interact. energy: 0.235 local terms energy: -387.037782 where: bonds (distance) C4'-P energy: -78.898 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -97.637 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1193.388781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.388781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.530986 (E_RNA) where: Base-Base interactions energy: -852.804 where: short stacking energy: -347.973 Base-Backbone interact. energy: 2.799 local terms energy: -344.526223 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -83.709 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1088.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.401249 (E_RNA) where: Base-Base interactions energy: -781.564 where: short stacking energy: -324.556 Base-Backbone interact. energy: 3.811 local terms energy: -311.648215 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -82.361 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1571.994371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.994371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.143424 (E_RNA) where: Base-Base interactions energy: -1081.933 where: short stacking energy: -470.654 Base-Backbone interact. energy: -4.368 local terms energy: -486.842769 where: bonds (distance) C4'-P energy: -85.451 bonds (distance) P-C4' energy: -90.342 flat angles C4'-P-C4' energy: -101.462 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -134.724 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1518.124414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.124414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.961760 (E_RNA) where: Base-Base interactions energy: -1019.422 where: short stacking energy: -425.132 Base-Backbone interact. energy: -4.315 local terms energy: -496.225205 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -94.841 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -140.560 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1482.962103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.962103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.538677 (E_RNA) where: Base-Base interactions energy: -1036.459 where: short stacking energy: -439.807 Base-Backbone interact. energy: -0.544 local terms energy: -446.535911 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -98.230 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1395.119882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.119882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.580512 (E_RNA) where: Base-Base interactions energy: -943.803 where: short stacking energy: -421.964 Base-Backbone interact. energy: -1.093 local terms energy: -451.683635 where: bonds (distance) C4'-P energy: -88.916 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -97.873 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -113.734 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1362.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.977100 (E_RNA) where: Base-Base interactions energy: -929.538 where: short stacking energy: -414.277 Base-Backbone interact. energy: -0.140 local terms energy: -436.299350 where: bonds (distance) C4'-P energy: -90.202 bonds (distance) P-C4' energy: -81.922 flat angles C4'-P-C4' energy: -87.238 flat angles P-C4'-P energy: -67.143 tors. eta vs tors. theta energy: -109.794 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1309.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.437950 (E_RNA) where: Base-Base interactions energy: -891.679 where: short stacking energy: -374.036 Base-Backbone interact. energy: -1.503 local terms energy: -417.256126 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -91.130 flat angles C4'-P-C4' energy: -86.785 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1261.396193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.396193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.083774 (E_RNA) where: Base-Base interactions energy: -840.617 where: short stacking energy: -375.576 Base-Backbone interact. energy: 2.090 local terms energy: -426.556714 where: bonds (distance) C4'-P energy: -82.873 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -89.914 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -115.401 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1175.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.068888 (E_RNA) where: Base-Base interactions energy: -802.741 where: short stacking energy: -348.254 Base-Backbone interact. energy: 0.340 local terms energy: -375.668251 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -83.370 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1144.135728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.135728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.708489 (E_RNA) where: Base-Base interactions energy: -800.737 where: short stacking energy: -336.192 Base-Backbone interact. energy: -1.628 local terms energy: -348.343181 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1067.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.242400 (E_RNA) where: Base-Base interactions energy: -744.044 where: short stacking energy: -309.465 Base-Backbone interact. energy: -0.845 local terms energy: -324.353723 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1592.556059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.556059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.284581 (E_RNA) where: Base-Base interactions energy: -1088.245 where: short stacking energy: -482.320 Base-Backbone interact. energy: -1.597 local terms energy: -505.442478 where: bonds (distance) C4'-P energy: -86.444 bonds (distance) P-C4' energy: -94.457 flat angles C4'-P-C4' energy: -107.966 flat angles P-C4'-P energy: -76.022 tors. eta vs tors. theta energy: -140.554 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1498.681684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.681684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.567108 (E_RNA) where: Base-Base interactions energy: -1022.405 where: short stacking energy: -461.393 Base-Backbone interact. energy: -1.269 local terms energy: -475.893467 where: bonds (distance) C4'-P energy: -97.858 bonds (distance) P-C4' energy: -84.289 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -75.297 tors. eta vs tors. theta energy: -122.962 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1511.375818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.375818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.643584 (E_RNA) where: Base-Base interactions energy: -1053.650 where: short stacking energy: -443.882 Base-Backbone interact. energy: -1.142 local terms energy: -457.852425 where: bonds (distance) C4'-P energy: -87.365 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -91.743 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -129.431 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1364.807403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.313952 (E_RNA) where: Base-Base interactions energy: -937.425 where: short stacking energy: -389.113 Base-Backbone interact. energy: -1.195 local terms energy: -428.693978 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -83.363 flat angles C4'-P-C4' energy: -98.536 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -112.011 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1400.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.970576 (E_RNA) where: Base-Base interactions energy: -937.244 where: short stacking energy: -412.136 Base-Backbone interact. energy: -0.763 local terms energy: -464.963225 where: bonds (distance) C4'-P energy: -88.358 bonds (distance) P-C4' energy: -93.095 flat angles C4'-P-C4' energy: -95.762 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -118.178 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1310.165385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.165385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.484129 (E_RNA) where: Base-Base interactions energy: -890.892 where: short stacking energy: -404.814 Base-Backbone interact. energy: 0.044 local terms energy: -420.636237 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -84.385 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -107.595 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1246.238190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.238190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.343704 (E_RNA) where: Base-Base interactions energy: -856.165 where: short stacking energy: -354.150 Base-Backbone interact. energy: -3.979 local terms energy: -387.199854 where: bonds (distance) C4'-P energy: -77.209 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -94.307 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1259.324574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.324574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.144417 (E_RNA) where: Base-Base interactions energy: -860.907 where: short stacking energy: -376.874 Base-Backbone interact. energy: -2.126 local terms energy: -399.111422 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -97.168 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1184.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.714926 (E_RNA) where: Base-Base interactions energy: -802.934 where: short stacking energy: -321.652 Base-Backbone interact. energy: -1.542 local terms energy: -381.238706 where: bonds (distance) C4'-P energy: -72.564 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1081.435570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.435570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.981681 (E_RNA) where: Base-Base interactions energy: -730.087 where: short stacking energy: -293.721 Base-Backbone interact. energy: -0.505 local terms energy: -354.389943 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -88.307 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1596.890804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.890804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.711847 (E_RNA) where: Base-Base interactions energy: -1108.898 where: short stacking energy: -486.045 Base-Backbone interact. energy: 2.445 local terms energy: -491.258622 where: bonds (distance) C4'-P energy: -94.515 bonds (distance) P-C4' energy: -101.691 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -68.992 tors. eta vs tors. theta energy: -140.520 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1507.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.864545 (E_RNA) where: Base-Base interactions energy: -1040.677 where: short stacking energy: -441.210 Base-Backbone interact. energy: -1.686 local terms energy: -466.502266 where: bonds (distance) C4'-P energy: -81.313 bonds (distance) P-C4' energy: -91.466 flat angles C4'-P-C4' energy: -101.176 flat angles P-C4'-P energy: -74.688 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1523.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.936934 (E_RNA) where: Base-Base interactions energy: -1052.629 where: short stacking energy: -447.929 Base-Backbone interact. energy: -2.689 local terms energy: -470.618971 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -96.346 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -128.475 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1397.024175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.024175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.966679 (E_RNA) where: Base-Base interactions energy: -960.279 where: short stacking energy: -414.365 Base-Backbone interact. energy: -0.901 local terms energy: -437.787285 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -88.201 flat angles C4'-P-C4' energy: -91.788 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -113.731 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1376.524366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.524366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.209800 (E_RNA) where: Base-Base interactions energy: -951.493 where: short stacking energy: -410.522 Base-Backbone interact. energy: -0.613 local terms energy: -425.103786 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -94.455 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -110.640 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1303.264886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.586361 (E_RNA) where: Base-Base interactions energy: -892.842 where: short stacking energy: -379.714 Base-Backbone interact. energy: 2.271 local terms energy: -414.015158 where: bonds (distance) C4'-P energy: -84.999 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -93.661 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -100.893 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1222.665544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.054027 (E_RNA) where: Base-Base interactions energy: -844.609 where: short stacking energy: -357.813 Base-Backbone interact. energy: 0.275 local terms energy: -379.719954 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -75.833 flat angles C4'-P-C4' energy: -95.933 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1189.957767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.066579 (E_RNA) where: Base-Base interactions energy: -807.390 where: short stacking energy: -343.361 Base-Backbone interact. energy: -1.410 local terms energy: -382.267168 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -87.548 flat angles C4'-P-C4' energy: -90.351 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -90.607 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1195.759268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.759268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.423166 (E_RNA) where: Base-Base interactions energy: -804.345 where: short stacking energy: -347.143 Base-Backbone interact. energy: -0.580 local terms energy: -392.497921 where: bonds (distance) C4'-P energy: -78.986 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -95.885 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1065.673689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.673689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.115065 (E_RNA) where: Base-Base interactions energy: -728.494 where: short stacking energy: -313.332 Base-Backbone interact. energy: 1.873 local terms energy: -340.493814 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1604.131537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.131537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.347433 (E_RNA) where: Base-Base interactions energy: -1089.878 where: short stacking energy: -487.700 Base-Backbone interact. energy: -1.700 local terms energy: -513.770113 where: bonds (distance) C4'-P energy: -98.106 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -110.710 flat angles P-C4'-P energy: -75.353 tors. eta vs tors. theta energy: -137.773 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1483.788855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.503219 (E_RNA) where: Base-Base interactions energy: -1039.027 where: short stacking energy: -443.670 Base-Backbone interact. energy: -1.884 local terms energy: -443.592381 where: bonds (distance) C4'-P energy: -85.186 bonds (distance) P-C4' energy: -84.023 flat angles C4'-P-C4' energy: -96.022 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1471.299756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.299756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.711239 (E_RNA) where: Base-Base interactions energy: -1009.938 where: short stacking energy: -446.288 Base-Backbone interact. energy: -2.606 local terms energy: -460.166954 where: bonds (distance) C4'-P energy: -83.967 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -103.851 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -123.066 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1412.128411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.128411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.775343 (E_RNA) where: Base-Base interactions energy: -967.456 where: short stacking energy: -414.946 Base-Backbone interact. energy: -2.806 local terms energy: -442.513015 where: bonds (distance) C4'-P energy: -78.273 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -94.875 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -123.608 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1371.944333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.944333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.772500 (E_RNA) where: Base-Base interactions energy: -946.998 where: short stacking energy: -397.927 Base-Backbone interact. energy: -0.750 local terms energy: -427.025229 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -98.139 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -103.788 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1287.026299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.026299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.502882 (E_RNA) where: Base-Base interactions energy: -876.602 where: short stacking energy: -377.395 Base-Backbone interact. energy: -1.055 local terms energy: -411.845760 where: bonds (distance) C4'-P energy: -84.940 bonds (distance) P-C4' energy: -79.080 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -107.083 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1233.632560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.632560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.182893 (E_RNA) where: Base-Base interactions energy: -857.473 where: short stacking energy: -378.151 Base-Backbone interact. energy: -0.175 local terms energy: -377.535417 where: bonds (distance) C4'-P energy: -71.968 bonds (distance) P-C4' energy: -77.476 flat angles C4'-P-C4' energy: -94.116 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -94.194 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1179.323330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.323330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.148521 (E_RNA) where: Base-Base interactions energy: -788.849 where: short stacking energy: -317.761 Base-Backbone interact. energy: -0.259 local terms energy: -393.040373 where: bonds (distance) C4'-P energy: -86.970 bonds (distance) P-C4' energy: -80.115 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1130.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.075046 (E_RNA) where: Base-Base interactions energy: -766.323 where: short stacking energy: -308.137 Base-Backbone interact. energy: -3.766 local terms energy: -362.985629 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -79.095 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1138.147467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.147467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.626948 (E_RNA) where: Base-Base interactions energy: -780.957 where: short stacking energy: -316.219 Base-Backbone interact. energy: 1.586 local terms energy: -360.255819 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -85.086 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1602.342880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.342880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.337297 (E_RNA) where: Base-Base interactions energy: -1094.747 where: short stacking energy: -476.528 Base-Backbone interact. energy: -2.947 local terms energy: -506.643670 where: bonds (distance) C4'-P energy: -90.328 bonds (distance) P-C4' energy: -103.639 flat angles C4'-P-C4' energy: -110.702 flat angles P-C4'-P energy: -69.792 tors. eta vs tors. theta energy: -132.182 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1534.427834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.427834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.011594 (E_RNA) where: Base-Base interactions energy: -1049.917 where: short stacking energy: -451.674 Base-Backbone interact. energy: 0.492 local terms energy: -486.586470 where: bonds (distance) C4'-P energy: -90.336 bonds (distance) P-C4' energy: -99.987 flat angles C4'-P-C4' energy: -103.182 flat angles P-C4'-P energy: -61.743 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1456.137235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.137235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.620248 (E_RNA) where: Base-Base interactions energy: -985.390 where: short stacking energy: -433.117 Base-Backbone interact. energy: -1.070 local terms energy: -470.161103 where: bonds (distance) C4'-P energy: -93.085 bonds (distance) P-C4' energy: -89.104 flat angles C4'-P-C4' energy: -105.873 flat angles P-C4'-P energy: -60.563 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1420.647128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.647128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.314159 (E_RNA) where: Base-Base interactions energy: -970.496 where: short stacking energy: -413.884 Base-Backbone interact. energy: -2.962 local terms energy: -448.856773 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -94.978 flat angles C4'-P-C4' energy: -101.649 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -115.499 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1398.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.772190 (E_RNA) where: Base-Base interactions energy: -961.789 where: short stacking energy: -405.601 Base-Backbone interact. energy: -4.332 local terms energy: -433.650729 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -92.357 flat angles C4'-P-C4' energy: -93.941 flat angles P-C4'-P energy: -63.362 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1304.340076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.340076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.104916 (E_RNA) where: Base-Base interactions energy: -891.287 where: short stacking energy: -372.690 Base-Backbone interact. energy: -4.133 local terms energy: -410.684982 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -76.523 flat angles C4'-P-C4' energy: -90.753 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -109.420 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1264.179946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.179946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.176371 (E_RNA) where: Base-Base interactions energy: -849.105 where: short stacking energy: -375.784 Base-Backbone interact. energy: -0.913 local terms energy: -417.158722 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -91.013 flat angles C4'-P-C4' energy: -100.252 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1191.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.601133 (E_RNA) where: Base-Base interactions energy: -792.321 where: short stacking energy: -332.002 Base-Backbone interact. energy: -1.880 local terms energy: -398.400263 where: bonds (distance) C4'-P energy: -71.500 bonds (distance) P-C4' energy: -91.712 flat angles C4'-P-C4' energy: -93.145 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1130.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.103425 (E_RNA) where: Base-Base interactions energy: -770.091 where: short stacking energy: -323.412 Base-Backbone interact. energy: -2.162 local terms energy: -360.850463 where: bonds (distance) C4'-P energy: -70.151 bonds (distance) P-C4' energy: -75.920 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1099.777664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.777664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.018738 (E_RNA) where: Base-Base interactions energy: -773.753 where: short stacking energy: -313.385 Base-Backbone interact. energy: 0.726 local terms energy: -328.991182 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1567.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.081395 (E_RNA) where: Base-Base interactions energy: -1060.806 where: short stacking energy: -459.984 Base-Backbone interact. energy: -0.412 local terms energy: -506.863791 where: bonds (distance) C4'-P energy: -101.588 bonds (distance) P-C4' energy: -93.167 flat angles C4'-P-C4' energy: -107.200 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -131.992 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1553.495089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.495089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.992124 (E_RNA) where: Base-Base interactions energy: -1035.111 where: short stacking energy: -449.148 Base-Backbone interact. energy: -5.376 local terms energy: -515.504862 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -97.546 flat angles C4'-P-C4' energy: -105.886 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: -133.274 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1486.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.264601 (E_RNA) where: Base-Base interactions energy: -1018.255 where: short stacking energy: -431.341 Base-Backbone interact. energy: -1.804 local terms energy: -468.204863 where: bonds (distance) C4'-P energy: -87.732 bonds (distance) P-C4' energy: -95.610 flat angles C4'-P-C4' energy: -105.155 flat angles P-C4'-P energy: -67.585 tors. eta vs tors. theta energy: -112.122 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1445.765446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.765446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.024218 (E_RNA) where: Base-Base interactions energy: -979.827 where: short stacking energy: -437.675 Base-Backbone interact. energy: -1.399 local terms energy: -465.798447 where: bonds (distance) C4'-P energy: -91.633 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -100.467 flat angles P-C4'-P energy: -61.357 tors. eta vs tors. theta energy: -118.367 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1424.015251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.776874 (E_RNA) where: Base-Base interactions energy: -983.884 where: short stacking energy: -421.595 Base-Backbone interact. energy: 0.110 local terms energy: -442.002537 where: bonds (distance) C4'-P energy: -77.768 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -131.852 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1291.693009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.693009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.423918 (E_RNA) where: Base-Base interactions energy: -908.630 where: short stacking energy: -390.344 Base-Backbone interact. energy: -0.933 local terms energy: -384.860531 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -78.526 flat angles C4'-P-C4' energy: -94.214 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -99.034 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1224.428726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.428726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.136145 (E_RNA) where: Base-Base interactions energy: -815.828 where: short stacking energy: -360.518 Base-Backbone interact. energy: -2.012 local terms energy: -407.295978 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1192.175783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.175783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.644869 (E_RNA) where: Base-Base interactions energy: -819.043 where: short stacking energy: -342.267 Base-Backbone interact. energy: -0.553 local terms energy: -374.048319 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -79.080 flat angles C4'-P-C4' energy: -88.007 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1135.526988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.526988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.091539 (E_RNA) where: Base-Base interactions energy: -794.224 where: short stacking energy: -338.499 Base-Backbone interact. energy: 5.929 local terms energy: -348.796297 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -81.176 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1086.301381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.301381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.125613 (E_RNA) where: Base-Base interactions energy: -747.967 where: short stacking energy: -308.579 Base-Backbone interact. energy: -1.598 local terms energy: -338.560153 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -84.063 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1564.191554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.705110 (E_RNA) where: Base-Base interactions energy: -1082.448 where: short stacking energy: -460.135 Base-Backbone interact. energy: -4.397 local terms energy: -477.859868 where: bonds (distance) C4'-P energy: -95.785 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -95.407 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -138.372 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1527.370354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.370354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.177210 (E_RNA) where: Base-Base interactions energy: -1067.200 where: short stacking energy: -468.717 Base-Backbone interact. energy: -1.847 local terms energy: -459.129876 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -90.511 flat angles C4'-P-C4' energy: -96.140 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -131.935 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1508.424885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.424885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.074602 (E_RNA) where: Base-Base interactions energy: -1069.319 where: short stacking energy: -471.912 Base-Backbone interact. energy: -2.410 local terms energy: -439.345412 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -77.956 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -135.701 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1414.856172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.856172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.349665 (E_RNA) where: Base-Base interactions energy: -950.852 where: short stacking energy: -407.196 Base-Backbone interact. energy: 1.818 local terms energy: -468.315808 where: bonds (distance) C4'-P energy: -87.877 bonds (distance) P-C4' energy: -99.267 flat angles C4'-P-C4' energy: -98.957 flat angles P-C4'-P energy: -61.806 tors. eta vs tors. theta energy: -120.409 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1337.442412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.442412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.228593 (E_RNA) where: Base-Base interactions energy: -913.714 where: short stacking energy: -386.902 Base-Backbone interact. energy: 2.411 local terms energy: -427.925513 where: bonds (distance) C4'-P energy: -79.067 bonds (distance) P-C4' energy: -87.762 flat angles C4'-P-C4' energy: -91.419 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -112.909 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1322.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.747423 (E_RNA) where: Base-Base interactions energy: -911.595 where: short stacking energy: -396.844 Base-Backbone interact. energy: 8.495 local terms energy: -420.647913 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -94.641 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -111.370 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1242.030446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.030446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.755692 (E_RNA) where: Base-Base interactions energy: -860.019 where: short stacking energy: -363.247 Base-Backbone interact. energy: -3.281 local terms energy: -380.455111 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1176.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.798142 (E_RNA) where: Base-Base interactions energy: -784.760 where: short stacking energy: -340.580 Base-Backbone interact. energy: -1.098 local terms energy: -391.939210 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -81.988 flat angles C4'-P-C4' energy: -88.479 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -90.314 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1119.028229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.505962 (E_RNA) where: Base-Base interactions energy: -776.172 where: short stacking energy: -334.503 Base-Backbone interact. energy: 2.479 local terms energy: -347.813505 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -71.125 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1087.760478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.760478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.550053 (E_RNA) where: Base-Base interactions energy: -747.084 where: short stacking energy: -314.770 Base-Backbone interact. energy: 0.088 local terms energy: -343.554747 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1584.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.709595 (E_RNA) where: Base-Base interactions energy: -1095.419 where: short stacking energy: -486.928 Base-Backbone interact. energy: -3.236 local terms energy: -487.054854 where: bonds (distance) C4'-P energy: -83.053 bonds (distance) P-C4' energy: -85.557 flat angles C4'-P-C4' energy: -109.331 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -143.057 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1520.487076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.487076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.669331 (E_RNA) where: Base-Base interactions energy: -1046.013 where: short stacking energy: -453.705 Base-Backbone interact. energy: -0.821 local terms energy: -475.835178 where: bonds (distance) C4'-P energy: -97.937 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -67.240 tors. eta vs tors. theta energy: -125.654 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1529.845339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.689406 (E_RNA) where: Base-Base interactions energy: -1048.706 where: short stacking energy: -462.736 Base-Backbone interact. energy: -1.611 local terms energy: -481.372905 where: bonds (distance) C4'-P energy: -95.277 bonds (distance) P-C4' energy: -86.262 flat angles C4'-P-C4' energy: -93.655 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -135.044 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1423.813866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.813866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.252436 (E_RNA) where: Base-Base interactions energy: -965.634 where: short stacking energy: -437.696 Base-Backbone interact. energy: -1.301 local terms energy: -459.317089 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -82.404 flat angles C4'-P-C4' energy: -103.428 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -127.563 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1352.568236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.568236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.074686 (E_RNA) where: Base-Base interactions energy: -911.790 where: short stacking energy: -388.915 Base-Backbone interact. energy: -1.702 local terms energy: -439.582820 where: bonds (distance) C4'-P energy: -81.828 bonds (distance) P-C4' energy: -87.777 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -66.458 tors. eta vs tors. theta energy: -101.177 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1288.158281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.158281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.942849 (E_RNA) where: Base-Base interactions energy: -879.183 where: short stacking energy: -344.349 Base-Backbone interact. energy: -1.238 local terms energy: -408.520874 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -91.303 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1250.800178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.800178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.573504 (E_RNA) where: Base-Base interactions energy: -840.591 where: short stacking energy: -357.499 Base-Backbone interact. energy: 0.970 local terms energy: -413.952458 where: bonds (distance) C4'-P energy: -87.262 bonds (distance) P-C4' energy: -84.002 flat angles C4'-P-C4' energy: -87.685 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -106.793 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1175.721506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.721506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.658535 (E_RNA) where: Base-Base interactions energy: -803.523 where: short stacking energy: -344.955 Base-Backbone interact. energy: -1.754 local terms energy: -371.381167 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -75.412 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1163.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.519780 (E_RNA) where: Base-Base interactions energy: -812.910 where: short stacking energy: -337.071 Base-Backbone interact. energy: 0.688 local terms energy: -353.297628 where: bonds (distance) C4'-P energy: -75.249 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1047.478761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.150305 (E_RNA) where: Base-Base interactions energy: -693.365 where: short stacking energy: -303.602 Base-Backbone interact. energy: -3.844 local terms energy: -352.941016 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1592.162656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.162656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.523311 (E_RNA) where: Base-Base interactions energy: -1087.211 where: short stacking energy: -475.522 Base-Backbone interact. energy: -3.525 local terms energy: -503.786998 where: bonds (distance) C4'-P energy: -96.985 bonds (distance) P-C4' energy: -102.426 flat angles C4'-P-C4' energy: -95.356 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -140.930 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1552.839425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.839425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.577708 (E_RNA) where: Base-Base interactions energy: -1060.183 where: short stacking energy: -449.132 Base-Backbone interact. energy: -1.098 local terms energy: -493.297054 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -88.253 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -131.350 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1513.682752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.682752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.682084 (E_RNA) where: Base-Base interactions energy: -1031.848 where: short stacking energy: -457.682 Base-Backbone interact. energy: 0.093 local terms energy: -482.927217 where: bonds (distance) C4'-P energy: -87.233 bonds (distance) P-C4' energy: -96.551 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -128.208 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1426.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.010240 (E_RNA) where: Base-Base interactions energy: -965.124 where: short stacking energy: -423.942 Base-Backbone interact. energy: -0.076 local terms energy: -463.810006 where: bonds (distance) C4'-P energy: -90.589 bonds (distance) P-C4' energy: -85.199 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -68.072 tors. eta vs tors. theta energy: -125.968 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1382.246121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.246121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.475004 (E_RNA) where: Base-Base interactions energy: -967.704 where: short stacking energy: -422.627 Base-Backbone interact. energy: -0.818 local terms energy: -416.952995 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -97.272 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -120.514 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1262.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.956298 (E_RNA) where: Base-Base interactions energy: -876.262 where: short stacking energy: -359.317 Base-Backbone interact. energy: -3.157 local terms energy: -385.537268 where: bonds (distance) C4'-P energy: -82.501 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -82.594 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1266.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.964243 (E_RNA) where: Base-Base interactions energy: -845.876 where: short stacking energy: -363.837 Base-Backbone interact. energy: -1.655 local terms energy: -419.432920 where: bonds (distance) C4'-P energy: -73.404 bonds (distance) P-C4' energy: -87.975 flat angles C4'-P-C4' energy: -92.036 flat angles P-C4'-P energy: -64.299 tors. eta vs tors. theta energy: -101.718 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1194.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.100123 (E_RNA) where: Base-Base interactions energy: -819.543 where: short stacking energy: -351.685 Base-Backbone interact. energy: -1.369 local terms energy: -375.188066 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -85.471 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1125.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.260525 (E_RNA) where: Base-Base interactions energy: -778.482 where: short stacking energy: -336.436 Base-Backbone interact. energy: 0.045 local terms energy: -350.823683 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -84.961 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1085.301453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.394577 (E_RNA) where: Base-Base interactions energy: -734.219 where: short stacking energy: -322.752 Base-Backbone interact. energy: 1.603 local terms energy: -353.778490 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1574.319393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.319393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.159637 (E_RNA) where: Base-Base interactions energy: -1093.360 where: short stacking energy: -469.570 Base-Backbone interact. energy: -3.694 local terms energy: -481.105868 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -143.678 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1570.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.310286 (E_RNA) where: Base-Base interactions energy: -1074.874 where: short stacking energy: -476.864 Base-Backbone interact. energy: -0.229 local terms energy: -497.206796 where: bonds (distance) C4'-P energy: -81.467 bonds (distance) P-C4' energy: -98.852 flat angles C4'-P-C4' energy: -109.767 flat angles P-C4'-P energy: -66.712 tors. eta vs tors. theta energy: -140.409 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1511.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.836928 (E_RNA) where: Base-Base interactions energy: -1046.496 where: short stacking energy: -442.409 Base-Backbone interact. energy: -0.701 local terms energy: -466.640008 where: bonds (distance) C4'-P energy: -82.307 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -104.285 flat angles P-C4'-P energy: -59.130 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1460.488233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.488233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.002040 (E_RNA) where: Base-Base interactions energy: -1025.255 where: short stacking energy: -439.078 Base-Backbone interact. energy: 1.089 local terms energy: -437.835691 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -102.910 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -129.876 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1390.159467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.159467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.551296 (E_RNA) where: Base-Base interactions energy: -948.372 where: short stacking energy: -413.440 Base-Backbone interact. energy: 0.302 local terms energy: -443.481709 where: bonds (distance) C4'-P energy: -87.253 bonds (distance) P-C4' energy: -87.956 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -67.964 tors. eta vs tors. theta energy: -123.503 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1259.696727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.696727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.786523 (E_RNA) where: Base-Base interactions energy: -855.530 where: short stacking energy: -352.626 Base-Backbone interact. energy: 0.104 local terms energy: -405.359926 where: bonds (distance) C4'-P energy: -83.492 bonds (distance) P-C4' energy: -89.305 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -91.008 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1222.597160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.597160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.769601 (E_RNA) where: Base-Base interactions energy: -867.604 where: short stacking energy: -357.470 Base-Backbone interact. energy: -1.559 local terms energy: -355.605759 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1242.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.601673 (E_RNA) where: Base-Base interactions energy: -844.080 where: short stacking energy: -360.238 Base-Backbone interact. energy: -1.158 local terms energy: -399.363557 where: bonds (distance) C4'-P energy: -89.188 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1121.767424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.767424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.103766 (E_RNA) where: Base-Base interactions energy: -767.439 where: short stacking energy: -329.028 Base-Backbone interact. energy: -0.034 local terms energy: -355.630903 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -83.577 flat angles C4'-P-C4' energy: -72.967 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -80.101 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1119.869301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.420481 (E_RNA) where: Base-Base interactions energy: -771.049 where: short stacking energy: -323.016 Base-Backbone interact. energy: -2.377 local terms energy: -348.995301 where: bonds (distance) C4'-P energy: -73.584 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1576.389479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.389479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.979951 (E_RNA) where: Base-Base interactions energy: -1074.928 where: short stacking energy: -472.951 Base-Backbone interact. energy: -3.939 local terms energy: -498.113418 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -91.712 flat angles C4'-P-C4' energy: -113.759 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -139.947 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1547.527574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.527574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.286941 (E_RNA) where: Base-Base interactions energy: -1078.291 where: short stacking energy: -447.463 Base-Backbone interact. energy: -2.319 local terms energy: -468.676945 where: bonds (distance) C4'-P energy: -85.301 bonds (distance) P-C4' energy: -87.566 flat angles C4'-P-C4' energy: -109.112 flat angles P-C4'-P energy: -64.381 tors. eta vs tors. theta energy: -122.317 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1559.857000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.299073 (E_RNA) where: Base-Base interactions energy: -1062.854 where: short stacking energy: -460.481 Base-Backbone interact. energy: -0.499 local terms energy: -498.946008 where: bonds (distance) C4'-P energy: -95.439 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -108.492 flat angles P-C4'-P energy: -64.212 tors. eta vs tors. theta energy: -149.018 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1421.493803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.493803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.270801 (E_RNA) where: Base-Base interactions energy: -962.620 where: short stacking energy: -409.731 Base-Backbone interact. energy: -1.507 local terms energy: -459.143715 where: bonds (distance) C4'-P energy: -98.052 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -94.858 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -118.026 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1354.017427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.699796 (E_RNA) where: Base-Base interactions energy: -911.275 where: short stacking energy: -387.075 Base-Backbone interact. energy: -2.708 local terms energy: -441.717465 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -89.520 flat angles C4'-P-C4' energy: -98.815 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -107.100 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1255.894101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.894101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.420573 (E_RNA) where: Base-Base interactions energy: -869.610 where: short stacking energy: -374.023 Base-Backbone interact. energy: -2.836 local terms energy: -384.974688 where: bonds (distance) C4'-P energy: -83.599 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -89.745 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -82.219 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1231.165947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.165947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.416206 (E_RNA) where: Base-Base interactions energy: -837.823 where: short stacking energy: -359.784 Base-Backbone interact. energy: -2.188 local terms energy: -392.405929 where: bonds (distance) C4'-P energy: -90.184 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -84.624 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1196.855548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.855548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.790770 (E_RNA) where: Base-Base interactions energy: -829.009 where: short stacking energy: -365.017 Base-Backbone interact. energy: -2.406 local terms energy: -368.375702 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -83.995 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -84.713 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1129.431139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.431139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.979555 (E_RNA) where: Base-Base interactions energy: -758.169 where: short stacking energy: -300.547 Base-Backbone interact. energy: -2.311 local terms energy: -370.499948 where: bonds (distance) C4'-P energy: -81.962 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -83.139 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1097.094747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.094747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.946791 (E_RNA) where: Base-Base interactions energy: -753.128 where: short stacking energy: -327.097 Base-Backbone interact. energy: -1.057 local terms energy: -346.761663 where: bonds (distance) C4'-P energy: -82.821 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1576.463695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.600628 (E_RNA) where: Base-Base interactions energy: -1085.206 where: short stacking energy: -457.859 Base-Backbone interact. energy: -3.001 local terms energy: -491.393310 where: bonds (distance) C4'-P energy: -88.785 bonds (distance) P-C4' energy: -98.845 flat angles C4'-P-C4' energy: -107.822 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -133.763 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1559.481289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.223282 (E_RNA) where: Base-Base interactions energy: -1082.661 where: short stacking energy: -448.868 Base-Backbone interact. energy: 0.128 local terms energy: -478.689969 where: bonds (distance) C4'-P energy: -87.891 bonds (distance) P-C4' energy: -92.922 flat angles C4'-P-C4' energy: -98.870 flat angles P-C4'-P energy: -76.932 tors. eta vs tors. theta energy: -122.075 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1558.729308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.729308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.862947 (E_RNA) where: Base-Base interactions energy: -1086.968 where: short stacking energy: -485.537 Base-Backbone interact. energy: -1.284 local terms energy: -472.611033 where: bonds (distance) C4'-P energy: -90.206 bonds (distance) P-C4' energy: -85.458 flat angles C4'-P-C4' energy: -96.225 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -144.062 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1428.028105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.028105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.304997 (E_RNA) where: Base-Base interactions energy: -969.401 where: short stacking energy: -424.173 Base-Backbone interact. energy: -1.293 local terms energy: -458.610979 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -96.182 flat angles P-C4'-P energy: -73.309 tors. eta vs tors. theta energy: -123.985 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1370.358662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.358662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.290506 (E_RNA) where: Base-Base interactions energy: -930.538 where: short stacking energy: -404.476 Base-Backbone interact. energy: -1.675 local terms energy: -439.077750 where: bonds (distance) C4'-P energy: -76.630 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -96.870 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -119.264 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1286.140694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.140694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.563663 (E_RNA) where: Base-Base interactions energy: -878.842 where: short stacking energy: -378.466 Base-Backbone interact. energy: 1.352 local terms energy: -410.074277 where: bonds (distance) C4'-P energy: -85.957 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -95.781 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1234.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.294088 (E_RNA) where: Base-Base interactions energy: -841.000 where: short stacking energy: -378.204 Base-Backbone interact. energy: -2.315 local terms energy: -393.979022 where: bonds (distance) C4'-P energy: -82.442 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -83.322 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -99.725 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1218.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.906584 (E_RNA) where: Base-Base interactions energy: -836.841 where: short stacking energy: -360.248 Base-Backbone interact. energy: 4.487 local terms energy: -387.552229 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -82.955 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -98.978 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1164.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.928533 (E_RNA) where: Base-Base interactions energy: -823.516 where: short stacking energy: -347.749 Base-Backbone interact. energy: 0.401 local terms energy: -343.813877 where: bonds (distance) C4'-P energy: -72.920 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1078.502724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.502724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.598115 (E_RNA) where: Base-Base interactions energy: -772.978 where: short stacking energy: -314.693 Base-Backbone interact. energy: 3.780 local terms energy: -310.399488 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1568.818576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.818576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.011104 (E_RNA) where: Base-Base interactions energy: -1071.653 where: short stacking energy: -456.123 Base-Backbone interact. energy: -3.586 local terms energy: -495.772077 where: bonds (distance) C4'-P energy: -89.244 bonds (distance) P-C4' energy: -105.337 flat angles C4'-P-C4' energy: -95.275 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -131.232 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1582.750356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.750356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.838532 (E_RNA) where: Base-Base interactions energy: -1083.893 where: short stacking energy: -482.631 Base-Backbone interact. energy: -2.461 local terms energy: -497.484083 where: bonds (distance) C4'-P energy: -82.300 bonds (distance) P-C4' energy: -94.907 flat angles C4'-P-C4' energy: -103.397 flat angles P-C4'-P energy: -71.269 tors. eta vs tors. theta energy: -145.611 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1526.453721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.453721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.488107 (E_RNA) where: Base-Base interactions energy: -1054.203 where: short stacking energy: -428.894 Base-Backbone interact. energy: -0.391 local terms energy: -472.894480 where: bonds (distance) C4'-P energy: -92.332 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -91.874 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -124.717 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1411.860120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.860120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.916069 (E_RNA) where: Base-Base interactions energy: -955.674 where: short stacking energy: -434.001 Base-Backbone interact. energy: -0.481 local terms energy: -458.760978 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -94.060 flat angles C4'-P-C4' energy: -98.671 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -123.670 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1316.289106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.289106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.268186 (E_RNA) where: Base-Base interactions energy: -905.756 where: short stacking energy: -400.173 Base-Backbone interact. energy: -0.195 local terms energy: -412.317667 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -90.294 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -100.662 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1313.940487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.940487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.501443 (E_RNA) where: Base-Base interactions energy: -903.329 where: short stacking energy: -394.438 Base-Backbone interact. energy: -2.555 local terms energy: -409.617502 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -87.491 flat angles P-C4'-P energy: -67.940 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1247.271521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.271521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.639102 (E_RNA) where: Base-Base interactions energy: -854.231 where: short stacking energy: -363.211 Base-Backbone interact. energy: -1.249 local terms energy: -397.158908 where: bonds (distance) C4'-P energy: -86.185 bonds (distance) P-C4' energy: -89.767 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -97.630 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1189.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.215211 (E_RNA) where: Base-Base interactions energy: -798.576 where: short stacking energy: -339.070 Base-Backbone interact. energy: 8.964 local terms energy: -401.603016 where: bonds (distance) C4'-P energy: -76.438 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -93.174 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1178.362564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.362564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.788454 (E_RNA) where: Base-Base interactions energy: -793.176 where: short stacking energy: -346.544 Base-Backbone interact. energy: 1.238 local terms energy: -387.850452 where: bonds (distance) C4'-P energy: -72.518 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -56.837 tors. eta vs tors. theta energy: -94.494 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1083.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.102110 (E_RNA) where: Base-Base interactions energy: -752.671 where: short stacking energy: -311.578 Base-Backbone interact. energy: -1.601 local terms energy: -331.830944 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1590.583468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.583468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.641328 (E_RNA) where: Base-Base interactions energy: -1095.055 where: short stacking energy: -457.198 Base-Backbone interact. energy: 1.056 local terms energy: -498.642463 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -93.361 flat angles C4'-P-C4' energy: -108.353 flat angles P-C4'-P energy: -71.066 tors. eta vs tors. theta energy: -142.489 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1607.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.376416 (E_RNA) where: Base-Base interactions energy: -1111.210 where: short stacking energy: -479.485 Base-Backbone interact. energy: -0.181 local terms energy: -497.985653 where: bonds (distance) C4'-P energy: -91.482 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: -146.091 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1493.347215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.347215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.111514 (E_RNA) where: Base-Base interactions energy: -1036.470 where: short stacking energy: -428.920 Base-Backbone interact. energy: -3.178 local terms energy: -456.464131 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -80.985 flat angles C4'-P-C4' energy: -102.336 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -125.508 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1425.119952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.119952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.029529 (E_RNA) where: Base-Base interactions energy: -984.835 where: short stacking energy: -425.593 Base-Backbone interact. energy: -2.236 local terms energy: -439.958531 where: bonds (distance) C4'-P energy: -82.065 bonds (distance) P-C4' energy: -87.134 flat angles C4'-P-C4' energy: -91.964 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -119.679 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1342.689541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.689541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.094862 (E_RNA) where: Base-Base interactions energy: -906.741 where: short stacking energy: -402.407 Base-Backbone interact. energy: -0.879 local terms energy: -436.474361 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -95.294 flat angles P-C4'-P energy: -67.757 tors. eta vs tors. theta energy: -121.615 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1301.335130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.562543 (E_RNA) where: Base-Base interactions energy: -888.911 where: short stacking energy: -377.188 Base-Backbone interact. energy: -1.533 local terms energy: -412.118970 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -74.882 flat angles C4'-P-C4' energy: -97.747 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -109.194 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1274.987196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.987196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.555923 (E_RNA) where: Base-Base interactions energy: -854.920 where: short stacking energy: -374.442 Base-Backbone interact. energy: -0.392 local terms energy: -421.244002 where: bonds (distance) C4'-P energy: -81.418 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -101.320 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1192.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.272090 (E_RNA) where: Base-Base interactions energy: -785.903 where: short stacking energy: -328.486 Base-Backbone interact. energy: 0.893 local terms energy: -408.261468 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -91.165 flat angles C4'-P-C4' energy: -83.202 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1170.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.466351 (E_RNA) where: Base-Base interactions energy: -798.080 where: short stacking energy: -335.509 Base-Backbone interact. energy: 1.248 local terms energy: -375.635207 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1109.545025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.545025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.675573 (E_RNA) where: Base-Base interactions energy: -752.486 where: short stacking energy: -311.588 Base-Backbone interact. energy: 2.709 local terms energy: -363.898076 where: bonds (distance) C4'-P energy: -80.885 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1570.992964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.992964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.427642 (E_RNA) where: Base-Base interactions energy: -1085.690 where: short stacking energy: -461.324 Base-Backbone interact. energy: 1.476 local terms energy: -488.213884 where: bonds (distance) C4'-P energy: -96.919 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -102.952 flat angles P-C4'-P energy: -68.590 tors. eta vs tors. theta energy: -133.511 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1589.279650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.279650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.602710 (E_RNA) where: Base-Base interactions energy: -1090.143 where: short stacking energy: -482.633 Base-Backbone interact. energy: -1.292 local terms energy: -499.167097 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -91.350 flat angles C4'-P-C4' energy: -104.877 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -147.632 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1518.175023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.175023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.908943 (E_RNA) where: Base-Base interactions energy: -1047.172 where: short stacking energy: -446.822 Base-Backbone interact. energy: -3.961 local terms energy: -467.775827 where: bonds (distance) C4'-P energy: -89.915 bonds (distance) P-C4' energy: -87.355 flat angles C4'-P-C4' energy: -93.981 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -128.574 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1419.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.275309 (E_RNA) where: Base-Base interactions energy: -977.732 where: short stacking energy: -426.321 Base-Backbone interact. energy: -1.189 local terms energy: -442.354141 where: bonds (distance) C4'-P energy: -82.477 bonds (distance) P-C4' energy: -89.259 flat angles C4'-P-C4' energy: -90.335 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -118.111 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1375.906144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.906144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.962072 (E_RNA) where: Base-Base interactions energy: -933.416 where: short stacking energy: -422.419 Base-Backbone interact. energy: 0.079 local terms energy: -443.625420 where: bonds (distance) C4'-P energy: -90.197 bonds (distance) P-C4' energy: -89.414 flat angles C4'-P-C4' energy: -97.007 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1320.650502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.650502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.061884 (E_RNA) where: Base-Base interactions energy: -922.608 where: short stacking energy: -401.452 Base-Backbone interact. energy: -2.431 local terms energy: -397.023197 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -80.350 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -113.473 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1254.053875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.053875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.574258 (E_RNA) where: Base-Base interactions energy: -882.136 where: short stacking energy: -353.661 Base-Backbone interact. energy: -1.341 local terms energy: -373.097113 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1214.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.668470 (E_RNA) where: Base-Base interactions energy: -835.959 where: short stacking energy: -359.679 Base-Backbone interact. energy: -3.304 local terms energy: -376.406088 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -79.050 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1158.942164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.942164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.789210 (E_RNA) where: Base-Base interactions energy: -796.744 where: short stacking energy: -321.786 Base-Backbone interact. energy: -2.790 local terms energy: -362.255196 where: bonds (distance) C4'-P energy: -79.579 bonds (distance) P-C4' energy: -76.558 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1096.177494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.177494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.088119 (E_RNA) where: Base-Base interactions energy: -742.682 where: short stacking energy: -306.335 Base-Backbone interact. energy: -0.183 local terms energy: -354.223874 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -59.047 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1569.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.188248 (E_RNA) where: Base-Base interactions energy: -1103.713 where: short stacking energy: -458.053 Base-Backbone interact. energy: -5.450 local terms energy: -462.025466 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -129.159 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1582.847702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.172939 (E_RNA) where: Base-Base interactions energy: -1091.586 where: short stacking energy: -479.862 Base-Backbone interact. energy: -3.539 local terms energy: -489.047403 where: bonds (distance) C4'-P energy: -90.126 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -107.741 flat angles P-C4'-P energy: -62.336 tors. eta vs tors. theta energy: -149.416 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1555.922909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.922909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.643369 (E_RNA) where: Base-Base interactions energy: -1104.446 where: short stacking energy: -484.576 Base-Backbone interact. energy: -2.292 local terms energy: -449.905395 where: bonds (distance) C4'-P energy: -73.527 bonds (distance) P-C4' energy: -88.398 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1423.990301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.990301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.366644 (E_RNA) where: Base-Base interactions energy: -978.927 where: short stacking energy: -446.773 Base-Backbone interact. energy: -1.347 local terms energy: -445.092439 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -99.011 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -118.363 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1368.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.393341 (E_RNA) where: Base-Base interactions energy: -939.805 where: short stacking energy: -396.301 Base-Backbone interact. energy: -1.245 local terms energy: -429.342873 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -90.018 flat angles C4'-P-C4' energy: -90.771 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -114.873 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1351.537329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.537329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.654361 (E_RNA) where: Base-Base interactions energy: -938.295 where: short stacking energy: -401.430 Base-Backbone interact. energy: -0.449 local terms energy: -414.910296 where: bonds (distance) C4'-P energy: -78.783 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -88.543 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -104.695 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1274.257248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.257248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.817592 (E_RNA) where: Base-Base interactions energy: -890.768 where: short stacking energy: -371.665 Base-Backbone interact. energy: -1.912 local terms energy: -383.138308 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -90.686 flat angles C4'-P-C4' energy: -82.123 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1202.825610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.825610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.453421 (E_RNA) where: Base-Base interactions energy: -821.622 where: short stacking energy: -354.295 Base-Backbone interact. energy: 0.141 local terms energy: -382.972514 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -86.055 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1126.330121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.330121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.509191 (E_RNA) where: Base-Base interactions energy: -776.759 where: short stacking energy: -328.322 Base-Backbone interact. energy: -2.993 local terms energy: -348.756874 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1050.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.669602 (E_RNA) where: Base-Base interactions energy: -724.592 where: short stacking energy: -291.199 Base-Backbone interact. energy: 2.524 local terms energy: -331.601127 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1599.380145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.380145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.818481 (E_RNA) where: Base-Base interactions energy: -1119.690 where: short stacking energy: -475.493 Base-Backbone interact. energy: -2.272 local terms energy: -478.856488 where: bonds (distance) C4'-P energy: -92.826 bonds (distance) P-C4' energy: -92.749 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -126.891 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1589.388228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.516533 (E_RNA) where: Base-Base interactions energy: -1106.402 where: short stacking energy: -487.129 Base-Backbone interact. energy: -1.839 local terms energy: -483.276014 where: bonds (distance) C4'-P energy: -86.610 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -90.868 flat angles P-C4'-P energy: -74.744 tors. eta vs tors. theta energy: -147.674 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1509.739213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.739213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.602321 (E_RNA) where: Base-Base interactions energy: -1027.392 where: short stacking energy: -437.747 Base-Backbone interact. energy: -0.988 local terms energy: -483.222609 where: bonds (distance) C4'-P energy: -94.454 bonds (distance) P-C4' energy: -81.254 flat angles C4'-P-C4' energy: -107.351 flat angles P-C4'-P energy: -72.210 tors. eta vs tors. theta energy: -127.953 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1397.681990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.681990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.864176 (E_RNA) where: Base-Base interactions energy: -936.877 where: short stacking energy: -415.072 Base-Backbone interact. energy: -0.640 local terms energy: -463.347290 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -89.166 flat angles C4'-P-C4' energy: -101.473 flat angles P-C4'-P energy: -70.139 tors. eta vs tors. theta energy: -115.681 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1317.528187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.528187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.604712 (E_RNA) where: Base-Base interactions energy: -907.240 where: short stacking energy: -397.745 Base-Backbone interact. energy: 0.600 local terms energy: -412.964838 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -93.524 flat angles C4'-P-C4' energy: -81.648 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -111.652 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1310.708176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.708176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.602558 (E_RNA) where: Base-Base interactions energy: -891.293 where: short stacking energy: -387.876 Base-Backbone interact. energy: -1.102 local terms energy: -419.207894 where: bonds (distance) C4'-P energy: -85.564 bonds (distance) P-C4' energy: -77.426 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -114.584 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1255.457052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.457052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.592061 (E_RNA) where: Base-Base interactions energy: -866.247 where: short stacking energy: -357.529 Base-Backbone interact. energy: 0.097 local terms energy: -391.442583 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -93.153 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1210.166778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.166778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.026056 (E_RNA) where: Base-Base interactions energy: -839.767 where: short stacking energy: -360.849 Base-Backbone interact. energy: -1.749 local terms energy: -370.510048 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -98.194 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1176.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.579186 (E_RNA) where: Base-Base interactions energy: -810.032 where: short stacking energy: -363.129 Base-Backbone interact. energy: 0.929 local terms energy: -369.476735 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1101.963127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.963127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.989736 (E_RNA) where: Base-Base interactions energy: -750.166 where: short stacking energy: -296.759 Base-Backbone interact. energy: -0.138 local terms energy: -355.685334 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -79.484 flat angles C4'-P-C4' energy: -88.100 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1634.255081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.255081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.487154 (E_RNA) where: Base-Base interactions energy: -1133.165 where: short stacking energy: -501.290 Base-Backbone interact. energy: -2.153 local terms energy: -500.168260 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -89.658 flat angles C4'-P-C4' energy: -107.561 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -145.285 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1568.391408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.391408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.645913 (E_RNA) where: Base-Base interactions energy: -1088.186 where: short stacking energy: -476.418 Base-Backbone interact. energy: -1.904 local terms energy: -480.556529 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -92.245 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -70.102 tors. eta vs tors. theta energy: -139.075 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1492.157078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.157078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.256036 (E_RNA) where: Base-Base interactions energy: -1023.678 where: short stacking energy: -445.276 Base-Backbone interact. energy: -0.238 local terms energy: -470.340280 where: bonds (distance) C4'-P energy: -91.303 bonds (distance) P-C4' energy: -75.209 flat angles C4'-P-C4' energy: -102.290 flat angles P-C4'-P energy: -71.235 tors. eta vs tors. theta energy: -130.304 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1401.116866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.116866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.899376 (E_RNA) where: Base-Base interactions energy: -942.917 where: short stacking energy: -433.015 Base-Backbone interact. energy: 2.063 local terms energy: -463.044917 where: bonds (distance) C4'-P energy: -87.502 bonds (distance) P-C4' energy: -96.238 flat angles C4'-P-C4' energy: -93.450 flat angles P-C4'-P energy: -70.425 tors. eta vs tors. theta energy: -115.432 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1362.329827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.329827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.354197 (E_RNA) where: Base-Base interactions energy: -919.920 where: short stacking energy: -408.552 Base-Backbone interact. energy: -2.650 local terms energy: -440.783590 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -84.565 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -119.316 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1305.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.446290 (E_RNA) where: Base-Base interactions energy: -904.353 where: short stacking energy: -397.829 Base-Backbone interact. energy: -1.920 local terms energy: -402.173270 where: bonds (distance) C4'-P energy: -80.219 bonds (distance) P-C4' energy: -78.370 flat angles C4'-P-C4' energy: -87.643 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -92.624 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1296.695334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.695334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.643108 (E_RNA) where: Base-Base interactions energy: -910.530 where: short stacking energy: -382.494 Base-Backbone interact. energy: 0.344 local terms energy: -388.456742 where: bonds (distance) C4'-P energy: -72.613 bonds (distance) P-C4' energy: -86.026 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -100.801 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1210.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.308754 (E_RNA) where: Base-Base interactions energy: -829.635 where: short stacking energy: -335.778 Base-Backbone interact. energy: 1.788 local terms energy: -384.461598 where: bonds (distance) C4'-P energy: -86.157 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -88.419 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1146.593287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.593287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.786682 (E_RNA) where: Base-Base interactions energy: -786.578 where: short stacking energy: -343.374 Base-Backbone interact. energy: -0.394 local terms energy: -360.815120 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -89.815 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -85.241 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1074.940363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.940363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.592764 (E_RNA) where: Base-Base interactions energy: -756.836 where: short stacking energy: -321.472 Base-Backbone interact. energy: -0.824 local terms energy: -326.932828 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1626.754733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.754733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.192496 (E_RNA) where: Base-Base interactions energy: -1092.807 where: short stacking energy: -478.800 Base-Backbone interact. energy: -2.824 local terms energy: -532.561528 where: bonds (distance) C4'-P energy: -96.262 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -113.287 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -151.679 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1574.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.673946 (E_RNA) where: Base-Base interactions energy: -1078.393 where: short stacking energy: -469.016 Base-Backbone interact. energy: -2.279 local terms energy: -495.001712 where: bonds (distance) C4'-P energy: -88.488 bonds (distance) P-C4' energy: -95.226 flat angles C4'-P-C4' energy: -102.743 flat angles P-C4'-P energy: -69.644 tors. eta vs tors. theta energy: -138.901 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1492.573633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.505173 (E_RNA) where: Base-Base interactions energy: -1035.919 where: short stacking energy: -443.881 Base-Backbone interact. energy: -0.350 local terms energy: -457.235756 where: bonds (distance) C4'-P energy: -94.045 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -100.016 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -126.297 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1392.581020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.581020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.147073 (E_RNA) where: Base-Base interactions energy: -952.486 where: short stacking energy: -412.631 Base-Backbone interact. energy: 1.063 local terms energy: -442.723684 where: bonds (distance) C4'-P energy: -93.056 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -115.765 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1341.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.230029 (E_RNA) where: Base-Base interactions energy: -916.402 where: short stacking energy: -391.559 Base-Backbone interact. energy: -1.133 local terms energy: -424.694992 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -90.759 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -59.233 tors. eta vs tors. theta energy: -108.960 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1327.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.537411 (E_RNA) where: Base-Base interactions energy: -917.154 where: short stacking energy: -402.405 Base-Backbone interact. energy: -1.717 local terms energy: -409.666607 where: bonds (distance) C4'-P energy: -86.265 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -88.773 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -121.399 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1257.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.731646 (E_RNA) where: Base-Base interactions energy: -862.361 where: short stacking energy: -371.092 Base-Backbone interact. energy: -1.169 local terms energy: -395.202278 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -90.933 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1241.351639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.351639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.397747 (E_RNA) where: Base-Base interactions energy: -838.579 where: short stacking energy: -364.653 Base-Backbone interact. energy: -1.139 local terms energy: -403.679125 where: bonds (distance) C4'-P energy: -91.323 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -92.379 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -98.343 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1153.960482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.960482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.364327 (E_RNA) where: Base-Base interactions energy: -816.762 where: short stacking energy: -347.195 Base-Backbone interact. energy: -0.762 local terms energy: -337.839989 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -81.063 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1066.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.218230 (E_RNA) where: Base-Base interactions energy: -707.737 where: short stacking energy: -288.422 Base-Backbone interact. energy: 3.926 local terms energy: -368.407502 where: bonds (distance) C4'-P energy: -87.668 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1593.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.200225 (E_RNA) where: Base-Base interactions energy: -1095.230 where: short stacking energy: -485.508 Base-Backbone interact. energy: -2.075 local terms energy: -496.894830 where: bonds (distance) C4'-P energy: -87.292 bonds (distance) P-C4' energy: -101.101 flat angles C4'-P-C4' energy: -97.741 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -147.373 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1583.074152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.074152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.086393 (E_RNA) where: Base-Base interactions energy: -1100.941 where: short stacking energy: -478.727 Base-Backbone interact. energy: -1.904 local terms energy: -481.241158 where: bonds (distance) C4'-P energy: -89.386 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -102.301 flat angles P-C4'-P energy: -70.919 tors. eta vs tors. theta energy: -136.915 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1451.912064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.912064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.428672 (E_RNA) where: Base-Base interactions energy: -985.320 where: short stacking energy: -426.277 Base-Backbone interact. energy: -1.067 local terms energy: -467.041569 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -93.667 flat angles C4'-P-C4' energy: -95.472 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -120.022 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1364.066502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.066502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.921997 (E_RNA) where: Base-Base interactions energy: -911.386 where: short stacking energy: -380.205 Base-Backbone interact. energy: 1.838 local terms energy: -457.373496 where: bonds (distance) C4'-P energy: -94.121 bonds (distance) P-C4' energy: -97.342 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -61.974 tors. eta vs tors. theta energy: -112.111 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1344.782186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.782186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.703351 (E_RNA) where: Base-Base interactions energy: -934.688 where: short stacking energy: -401.006 Base-Backbone interact. energy: -0.779 local terms energy: -411.235536 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -99.778 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -114.931 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1323.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.046372 (E_RNA) where: Base-Base interactions energy: -913.605 where: short stacking energy: -372.032 Base-Backbone interact. energy: 0.552 local terms energy: -412.993314 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -64.889 tors. eta vs tors. theta energy: -101.484 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1273.919263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.919263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.459182 (E_RNA) where: Base-Base interactions energy: -879.472 where: short stacking energy: -379.268 Base-Backbone interact. energy: 0.563 local terms energy: -397.550359 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -62.400 tors. eta vs tors. theta energy: -106.038 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1239.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.584222 (E_RNA) where: Base-Base interactions energy: -864.986 where: short stacking energy: -365.183 Base-Backbone interact. energy: -0.067 local terms energy: -376.531618 where: bonds (distance) C4'-P energy: -82.978 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -85.556 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1136.850315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.850315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.141948 (E_RNA) where: Base-Base interactions energy: -750.441 where: short stacking energy: -322.359 Base-Backbone interact. energy: -1.747 local terms energy: -386.954155 where: bonds (distance) C4'-P energy: -81.671 bonds (distance) P-C4' energy: -84.334 flat angles C4'-P-C4' energy: -89.594 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1104.778451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.778451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.945715 (E_RNA) where: Base-Base interactions energy: -739.170 where: short stacking energy: -320.119 Base-Backbone interact. energy: -3.452 local terms energy: -364.323457 where: bonds (distance) C4'-P energy: -88.725 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1597.985282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.985282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.994069 (E_RNA) where: Base-Base interactions energy: -1115.949 where: short stacking energy: -472.964 Base-Backbone interact. energy: -0.584 local terms energy: -482.460663 where: bonds (distance) C4'-P energy: -90.186 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -102.689 flat angles P-C4'-P energy: -69.296 tors. eta vs tors. theta energy: -135.853 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1569.085773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.085773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.094178 (E_RNA) where: Base-Base interactions energy: -1082.861 where: short stacking energy: -456.534 Base-Backbone interact. energy: -3.734 local terms energy: -484.499046 where: bonds (distance) C4'-P energy: -91.858 bonds (distance) P-C4' energy: -88.662 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -71.127 tors. eta vs tors. theta energy: -134.144 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1445.326543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.326543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.410294 (E_RNA) where: Base-Base interactions energy: -991.941 where: short stacking energy: -414.384 Base-Backbone interact. energy: -1.200 local terms energy: -453.269580 where: bonds (distance) C4'-P energy: -78.241 bonds (distance) P-C4' energy: -103.886 flat angles C4'-P-C4' energy: -99.951 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1377.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.076572 (E_RNA) where: Base-Base interactions energy: -939.031 where: short stacking energy: -424.098 Base-Backbone interact. energy: 2.346 local terms energy: -442.390748 where: bonds (distance) C4'-P energy: -89.797 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -102.692 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -114.346 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1325.170033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.170033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.079827 (E_RNA) where: Base-Base interactions energy: -896.613 where: short stacking energy: -367.742 Base-Backbone interact. energy: -1.311 local terms energy: -429.155685 where: bonds (distance) C4'-P energy: -85.913 bonds (distance) P-C4' energy: -79.994 flat angles C4'-P-C4' energy: -87.823 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -108.679 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1311.409112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.409112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.749145 (E_RNA) where: Base-Base interactions energy: -921.450 where: short stacking energy: -388.302 Base-Backbone interact. energy: -0.210 local terms energy: -392.088928 where: bonds (distance) C4'-P energy: -85.235 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -93.446 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1268.882019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.882019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.240761 (E_RNA) where: Base-Base interactions energy: -883.145 where: short stacking energy: -372.737 Base-Backbone interact. energy: -3.767 local terms energy: -383.328861 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -74.126 flat angles C4'-P-C4' energy: -90.956 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1200.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.936154 (E_RNA) where: Base-Base interactions energy: -804.630 where: short stacking energy: -347.393 Base-Backbone interact. energy: -0.126 local terms energy: -398.179961 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -95.377 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -95.587 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1134.062907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.062907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.267666 (E_RNA) where: Base-Base interactions energy: -779.786 where: short stacking energy: -327.045 Base-Backbone interact. energy: 4.137 local terms energy: -361.619040 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -90.035 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -82.468 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1061.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.878389 (E_RNA) where: Base-Base interactions energy: -726.288 where: short stacking energy: -288.783 Base-Backbone interact. energy: -2.064 local terms energy: -334.526587 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1599.315944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.315944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.214644 (E_RNA) where: Base-Base interactions energy: -1089.761 where: short stacking energy: -462.924 Base-Backbone interact. energy: -2.392 local terms energy: -510.062102 where: bonds (distance) C4'-P energy: -92.547 bonds (distance) P-C4' energy: -92.223 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -142.518 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1539.313844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.313844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.967117 (E_RNA) where: Base-Base interactions energy: -1049.441 where: short stacking energy: -452.300 Base-Backbone interact. energy: -2.026 local terms energy: -488.500560 where: bonds (distance) C4'-P energy: -90.853 bonds (distance) P-C4' energy: -89.432 flat angles C4'-P-C4' energy: -112.509 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -124.444 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1479.154288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.154288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.846957 (E_RNA) where: Base-Base interactions energy: -1024.209 where: short stacking energy: -408.197 Base-Backbone interact. energy: -1.666 local terms energy: -455.971127 where: bonds (distance) C4'-P energy: -91.231 bonds (distance) P-C4' energy: -84.504 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -68.581 tors. eta vs tors. theta energy: -118.781 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1358.307956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.570658 (E_RNA) where: Base-Base interactions energy: -925.976 where: short stacking energy: -371.560 Base-Backbone interact. energy: -0.940 local terms energy: -433.654750 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -101.615 flat angles C4'-P-C4' energy: -93.914 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1322.673727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.673727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.967972 (E_RNA) where: Base-Base interactions energy: -898.453 where: short stacking energy: -403.710 Base-Backbone interact. energy: -2.460 local terms energy: -424.054904 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -96.644 flat angles P-C4'-P energy: -53.541 tors. eta vs tors. theta energy: -113.692 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1343.607655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.607655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.506044 (E_RNA) where: Base-Base interactions energy: -951.150 where: short stacking energy: -401.757 Base-Backbone interact. energy: -0.034 local terms energy: -394.321409 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -88.046 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -103.329 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1277.145873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.145873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.014730 (E_RNA) where: Base-Base interactions energy: -904.207 where: short stacking energy: -399.591 Base-Backbone interact. energy: 0.103 local terms energy: -374.910271 where: bonds (distance) C4'-P energy: -74.250 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1170.694313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.694313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.918462 (E_RNA) where: Base-Base interactions energy: -803.594 where: short stacking energy: -338.657 Base-Backbone interact. energy: 1.530 local terms energy: -369.854369 where: bonds (distance) C4'-P energy: -86.429 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1173.264561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.264561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.429722 (E_RNA) where: Base-Base interactions energy: -815.912 where: short stacking energy: -325.969 Base-Backbone interact. energy: 5.851 local terms energy: -365.368963 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -90.110 flat angles P-C4'-P energy: -56.242 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1074.449278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.020996 (E_RNA) where: Base-Base interactions energy: -748.463 where: short stacking energy: -315.799 Base-Backbone interact. energy: 4.900 local terms energy: -333.457712 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -78.530 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1614.092094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.047815 (E_RNA) where: Base-Base interactions energy: -1129.825 where: short stacking energy: -484.002 Base-Backbone interact. energy: -1.279 local terms energy: -484.943984 where: bonds (distance) C4'-P energy: -99.299 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -97.754 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -146.563 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1547.347266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.347266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.077234 (E_RNA) where: Base-Base interactions energy: -1055.326 where: short stacking energy: -462.439 Base-Backbone interact. energy: -3.657 local terms energy: -489.094494 where: bonds (distance) C4'-P energy: -91.137 bonds (distance) P-C4' energy: -88.688 flat angles C4'-P-C4' energy: -109.543 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -135.582 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1492.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.693208 (E_RNA) where: Base-Base interactions energy: -1036.922 where: short stacking energy: -435.473 Base-Backbone interact. energy: -1.415 local terms energy: -456.356633 where: bonds (distance) C4'-P energy: -82.284 bonds (distance) P-C4' energy: -95.638 flat angles C4'-P-C4' energy: -100.029 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -124.993 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1408.042017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.042017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.003020 (E_RNA) where: Base-Base interactions energy: -966.736 where: short stacking energy: -436.408 Base-Backbone interact. energy: -0.673 local terms energy: -441.593286 where: bonds (distance) C4'-P energy: -83.950 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -98.977 flat angles P-C4'-P energy: -66.811 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1354.426259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.426259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.250760 (E_RNA) where: Base-Base interactions energy: -932.520 where: short stacking energy: -415.965 Base-Backbone interact. energy: -0.777 local terms energy: -421.953936 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -84.152 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -115.001 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1282.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.867183 (E_RNA) where: Base-Base interactions energy: -884.956 where: short stacking energy: -362.566 Base-Backbone interact. energy: -0.221 local terms energy: -399.690147 where: bonds (distance) C4'-P energy: -76.342 bonds (distance) P-C4' energy: -82.439 flat angles C4'-P-C4' energy: -96.270 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1295.320852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.320852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.764350 (E_RNA) where: Base-Base interactions energy: -887.479 where: short stacking energy: -359.595 Base-Backbone interact. energy: -1.648 local terms energy: -407.638118 where: bonds (distance) C4'-P energy: -72.909 bonds (distance) P-C4' energy: -87.249 flat angles C4'-P-C4' energy: -89.482 flat angles P-C4'-P energy: -59.949 tors. eta vs tors. theta energy: -98.049 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1152.171708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.171708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.326586 (E_RNA) where: Base-Base interactions energy: -773.905 where: short stacking energy: -334.509 Base-Backbone interact. energy: 1.395 local terms energy: -380.816077 where: bonds (distance) C4'-P energy: -84.136 bonds (distance) P-C4' energy: -78.948 flat angles C4'-P-C4' energy: -82.989 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -87.243 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1104.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.860062 (E_RNA) where: Base-Base interactions energy: -763.834 where: short stacking energy: -312.686 Base-Backbone interact. energy: -1.316 local terms energy: -344.709544 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -77.272 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1107.200533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.200533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.769636 (E_RNA) where: Base-Base interactions energy: -793.125 where: short stacking energy: -334.618 Base-Backbone interact. energy: -1.664 local terms energy: -314.980793 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1601.928671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.928671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.951261 (E_RNA) where: Base-Base interactions energy: -1102.164 where: short stacking energy: -462.011 Base-Backbone interact. energy: -2.710 local terms energy: -498.077404 where: bonds (distance) C4'-P energy: -95.877 bonds (distance) P-C4' energy: -93.234 flat angles C4'-P-C4' energy: -99.216 flat angles P-C4'-P energy: -65.404 tors. eta vs tors. theta energy: -144.346 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1542.734513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.734513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.061481 (E_RNA) where: Base-Base interactions energy: -1070.328 where: short stacking energy: -482.097 Base-Backbone interact. energy: -2.441 local terms energy: -471.291957 where: bonds (distance) C4'-P energy: -89.722 bonds (distance) P-C4' energy: -90.161 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -128.368 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1420.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.969825 (E_RNA) where: Base-Base interactions energy: -963.895 where: short stacking energy: -427.067 Base-Backbone interact. energy: -0.370 local terms energy: -457.704800 where: bonds (distance) C4'-P energy: -85.053 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -73.005 tors. eta vs tors. theta energy: -121.257 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1458.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.239223 (E_RNA) where: Base-Base interactions energy: -1016.218 where: short stacking energy: -435.492 Base-Backbone interact. energy: -1.112 local terms energy: -442.909579 where: bonds (distance) C4'-P energy: -90.024 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -122.733 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1376.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.903083 (E_RNA) where: Base-Base interactions energy: -978.295 where: short stacking energy: -405.551 Base-Backbone interact. energy: -3.284 local terms energy: -395.324008 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -77.173 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1308.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.713383 (E_RNA) where: Base-Base interactions energy: -913.760 where: short stacking energy: -394.852 Base-Backbone interact. energy: 1.882 local terms energy: -397.835195 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -85.914 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -115.882 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1304.235874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.235874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.165700 (E_RNA) where: Base-Base interactions energy: -887.530 where: short stacking energy: -376.560 Base-Backbone interact. energy: 0.084 local terms energy: -418.720006 where: bonds (distance) C4'-P energy: -84.262 bonds (distance) P-C4' energy: -77.579 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -79.078 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1131.384080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.384080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.857258 (E_RNA) where: Base-Base interactions energy: -776.203 where: short stacking energy: -324.417 Base-Backbone interact. energy: -0.593 local terms energy: -356.061931 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -79.422 flat angles C4'-P-C4' energy: -83.006 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -84.593 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1126.081548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.081548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.526030 (E_RNA) where: Base-Base interactions energy: -778.795 where: short stacking energy: -333.381 Base-Backbone interact. energy: -0.642 local terms energy: -348.088724 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -82.929 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1091.627893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.627893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.070975 (E_RNA) where: Base-Base interactions energy: -774.535 where: short stacking energy: -316.045 Base-Backbone interact. energy: -0.774 local terms energy: -317.761878 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1601.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.893598 (E_RNA) where: Base-Base interactions energy: -1102.466 where: short stacking energy: -449.740 Base-Backbone interact. energy: -0.449 local terms energy: -499.979088 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -95.538 flat angles C4'-P-C4' energy: -101.438 flat angles P-C4'-P energy: -74.810 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1519.685923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.685923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.969557 (E_RNA) where: Base-Base interactions energy: -1047.913 where: short stacking energy: -426.833 Base-Backbone interact. energy: -0.236 local terms energy: -472.820749 where: bonds (distance) C4'-P energy: -76.886 bonds (distance) P-C4' energy: -87.353 flat angles C4'-P-C4' energy: -103.186 flat angles P-C4'-P energy: -77.928 tors. eta vs tors. theta energy: -127.468 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1424.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.615633 (E_RNA) where: Base-Base interactions energy: -974.260 where: short stacking energy: -428.157 Base-Backbone interact. energy: 1.149 local terms energy: -452.504690 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -100.980 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: -123.070 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1422.221044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.221044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.213800 (E_RNA) where: Base-Base interactions energy: -999.042 where: short stacking energy: -404.060 Base-Backbone interact. energy: -1.921 local terms energy: -422.250246 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -82.913 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -59.129 tors. eta vs tors. theta energy: -119.497 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1361.649045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.649045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.358522 (E_RNA) where: Base-Base interactions energy: -959.447 where: short stacking energy: -401.514 Base-Backbone interact. energy: 1.069 local terms energy: -404.980355 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -85.998 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -116.332 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1278.507441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.507441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.639120 (E_RNA) where: Base-Base interactions energy: -889.720 where: short stacking energy: -377.046 Base-Backbone interact. energy: 0.306 local terms energy: -392.224379 where: bonds (distance) C4'-P energy: -79.326 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -63.035 tors. eta vs tors. theta energy: -105.936 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1312.017526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.017526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.360546 (E_RNA) where: Base-Base interactions energy: -904.499 where: short stacking energy: -365.646 Base-Backbone interact. energy: 0.269 local terms energy: -410.131172 where: bonds (distance) C4'-P energy: -75.871 bonds (distance) P-C4' energy: -86.354 flat angles C4'-P-C4' energy: -93.613 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -99.005 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1185.184400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.184400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.387042 (E_RNA) where: Base-Base interactions energy: -803.353 where: short stacking energy: -341.912 Base-Backbone interact. energy: 2.608 local terms energy: -388.642686 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -89.930 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1141.163506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.163506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.333006 (E_RNA) where: Base-Base interactions energy: -774.390 where: short stacking energy: -342.722 Base-Backbone interact. energy: -3.904 local terms energy: -365.039158 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -88.141 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -91.940 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1107.378223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.378223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.358331 (E_RNA) where: Base-Base interactions energy: -787.939 where: short stacking energy: -335.605 Base-Backbone interact. energy: -0.167 local terms energy: -320.252372 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1567.061228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.061228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.608957 (E_RNA) where: Base-Base interactions energy: -1084.719 where: short stacking energy: -468.284 Base-Backbone interact. energy: -3.128 local terms energy: -480.761671 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -96.712 flat angles P-C4'-P energy: -68.949 tors. eta vs tors. theta energy: -134.940 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1548.666868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.666868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.685051 (E_RNA) where: Base-Base interactions energy: -1080.344 where: short stacking energy: -467.678 Base-Backbone interact. energy: -1.228 local terms energy: -468.113043 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -79.291 flat angles C4'-P-C4' energy: -98.379 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -143.757 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1482.815551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.815551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.104148 (E_RNA) where: Base-Base interactions energy: -1017.886 where: short stacking energy: -423.536 Base-Backbone interact. energy: -0.933 local terms energy: -465.285396 where: bonds (distance) C4'-P energy: -90.921 bonds (distance) P-C4' energy: -94.598 flat angles C4'-P-C4' energy: -95.702 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -122.698 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1385.531309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.531309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.545251 (E_RNA) where: Base-Base interactions energy: -948.246 where: short stacking energy: -412.385 Base-Backbone interact. energy: -0.258 local terms energy: -438.041189 where: bonds (distance) C4'-P energy: -81.563 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -87.548 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -114.585 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1345.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.887388 (E_RNA) where: Base-Base interactions energy: -894.610 where: short stacking energy: -383.923 Base-Backbone interact. energy: -0.619 local terms energy: -451.658551 where: bonds (distance) C4'-P energy: -88.843 bonds (distance) P-C4' energy: -88.139 flat angles C4'-P-C4' energy: -89.774 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -117.681 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1328.574247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.574247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.038556 (E_RNA) where: Base-Base interactions energy: -911.639 where: short stacking energy: -393.933 Base-Backbone interact. energy: -3.478 local terms energy: -414.921895 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -96.159 flat angles P-C4'-P energy: -59.053 tors. eta vs tors. theta energy: -110.548 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1315.935699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.935699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.907660 (E_RNA) where: Base-Base interactions energy: -904.534 where: short stacking energy: -356.334 Base-Backbone interact. energy: -1.214 local terms energy: -411.160406 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -88.872 flat angles C4'-P-C4' energy: -88.881 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1151.392520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.392520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.013815 (E_RNA) where: Base-Base interactions energy: -801.539 where: short stacking energy: -330.762 Base-Backbone interact. energy: -1.543 local terms energy: -350.931807 where: bonds (distance) C4'-P energy: -68.160 bonds (distance) P-C4' energy: -75.282 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1128.950209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.950209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.490378 (E_RNA) where: Base-Base interactions energy: -760.211 where: short stacking energy: -333.794 Base-Backbone interact. energy: 0.159 local terms energy: -370.438924 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -86.534 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1111.155770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.155770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.138608 (E_RNA) where: Base-Base interactions energy: -794.301 where: short stacking energy: -322.519 Base-Backbone interact. energy: 0.856 local terms energy: -318.693500 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1610.443867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.443867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.966682 (E_RNA) where: Base-Base interactions energy: -1112.563 where: short stacking energy: -462.390 Base-Backbone interact. energy: -1.581 local terms energy: -497.823272 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -90.242 flat angles C4'-P-C4' energy: -91.081 flat angles P-C4'-P energy: -72.646 tors. eta vs tors. theta energy: -143.174 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1527.319901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.475361 (E_RNA) where: Base-Base interactions energy: -1070.398 where: short stacking energy: -454.712 Base-Backbone interact. energy: -3.145 local terms energy: -455.932304 where: bonds (distance) C4'-P energy: -85.465 bonds (distance) P-C4' energy: -90.218 flat angles C4'-P-C4' energy: -98.992 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -120.952 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. 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: -1500.370824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.370824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.656083 (E_RNA) where: Base-Base interactions energy: -1037.964 where: short stacking energy: -448.392 Base-Backbone interact. energy: -0.091 local terms energy: -464.601424 where: bonds (distance) C4'-P energy: -88.225 bonds (distance) P-C4' energy: -86.303 flat angles C4'-P-C4' energy: -97.695 flat angles P-C4'-P energy: -63.803 tors. eta vs tors. theta energy: -128.575 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1390.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.268436 (E_RNA) where: Base-Base interactions energy: -955.374 where: short stacking energy: -426.855 Base-Backbone interact. energy: -0.681 local terms energy: -436.213389 where: bonds (distance) C4'-P energy: -82.988 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -126.409 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1357.027342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.027342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.714130 (E_RNA) where: Base-Base interactions energy: -925.960 where: short stacking energy: -395.776 Base-Backbone interact. energy: -1.488 local terms energy: -431.266346 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -84.017 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -102.600 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1336.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.231864 (E_RNA) where: Base-Base interactions energy: -931.808 where: short stacking energy: -388.679 Base-Backbone interact. energy: -0.411 local terms energy: -406.013049 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -87.893 flat angles C4'-P-C4' energy: -95.323 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -100.539 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1272.884373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.884373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.537399 (E_RNA) where: Base-Base interactions energy: -896.571 where: short stacking energy: -375.530 Base-Backbone interact. energy: -1.900 local terms energy: -376.066224 where: bonds (distance) C4'-P energy: -76.800 bonds (distance) P-C4' energy: -73.240 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1130.775685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.775685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.268735 (E_RNA) where: Base-Base interactions energy: -770.063 where: short stacking energy: -317.980 Base-Backbone interact. energy: -0.274 local terms energy: -362.931174 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -77.311 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1146.516465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.516465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.401707 (E_RNA) where: Base-Base interactions energy: -778.135 where: short stacking energy: -323.274 Base-Backbone interact. energy: 2.142 local terms energy: -373.408642 where: bonds (distance) C4'-P energy: -75.260 bonds (distance) P-C4' energy: -77.366 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1080.286887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.286887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.205235 (E_RNA) where: Base-Base interactions energy: -747.604 where: short stacking energy: -306.129 Base-Backbone interact. energy: -1.739 local terms energy: -331.862089 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1618.584492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.584492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.366592 (E_RNA) where: Base-Base interactions energy: -1118.118 where: short stacking energy: -487.646 Base-Backbone interact. energy: 0.779 local terms energy: -503.027533 where: bonds (distance) C4'-P energy: -96.097 bonds (distance) P-C4' energy: -93.526 flat angles C4'-P-C4' energy: -96.393 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -145.810 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1557.712059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.712059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.614581 (E_RNA) where: Base-Base interactions energy: -1073.596 where: short stacking energy: -463.449 Base-Backbone interact. energy: 0.106 local terms energy: -486.124685 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -85.044 flat angles C4'-P-C4' energy: -96.818 flat angles P-C4'-P energy: -73.136 tors. eta vs tors. theta energy: -133.330 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. 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: -1496.874203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.874203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.189504 (E_RNA) where: Base-Base interactions energy: -1037.088 where: short stacking energy: -443.082 Base-Backbone interact. energy: -0.270 local terms energy: -461.831547 where: bonds (distance) C4'-P energy: -87.319 bonds (distance) P-C4' energy: -92.757 flat angles C4'-P-C4' energy: -93.481 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -121.965 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1401.350369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.240470 (E_RNA) where: Base-Base interactions energy: -955.382 where: short stacking energy: -436.363 Base-Backbone interact. energy: -0.267 local terms energy: -446.590903 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -87.513 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -127.901 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1327.793562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.793562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.442553 (E_RNA) where: Base-Base interactions energy: -909.231 where: short stacking energy: -396.671 Base-Backbone interact. energy: -0.640 local terms energy: -419.571926 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -68.015 tors. eta vs tors. theta energy: -114.652 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1309.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.322254 (E_RNA) where: Base-Base interactions energy: -886.606 where: short stacking energy: -375.477 Base-Backbone interact. energy: -0.459 local terms energy: -423.256898 where: bonds (distance) C4'-P energy: -86.090 bonds (distance) P-C4' energy: -85.779 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1277.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.628602 (E_RNA) where: Base-Base interactions energy: -875.580 where: short stacking energy: -364.105 Base-Backbone interact. energy: -1.652 local terms energy: -402.397110 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -92.348 flat angles C4'-P-C4' energy: -86.221 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1137.099525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.099525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.332706 (E_RNA) where: Base-Base interactions energy: -768.801 where: short stacking energy: -334.259 Base-Backbone interact. energy: -1.939 local terms energy: -368.592858 where: bonds (distance) C4'-P energy: -77.274 bonds (distance) P-C4' energy: -83.602 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1127.715247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.715247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.911467 (E_RNA) where: Base-Base interactions energy: -789.718 where: short stacking energy: -321.296 Base-Backbone interact. energy: 1.186 local terms energy: -341.380437 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1107.280494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.280494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.507200 (E_RNA) where: Base-Base interactions energy: -752.880 where: short stacking energy: -315.715 Base-Backbone interact. energy: -1.321 local terms energy: -355.306759 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -83.945 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1604.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.145074 (E_RNA) where: Base-Base interactions energy: -1110.035 where: short stacking energy: -482.377 Base-Backbone interact. energy: -1.259 local terms energy: -494.850981 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -89.268 flat angles C4'-P-C4' energy: -102.590 flat angles P-C4'-P energy: -73.956 tors. eta vs tors. theta energy: -145.590 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1544.340464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.340464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.266245 (E_RNA) where: Base-Base interactions energy: -1062.614 where: short stacking energy: -446.582 Base-Backbone interact. energy: -3.067 local terms energy: -479.585286 where: bonds (distance) C4'-P energy: -97.693 bonds (distance) P-C4' energy: -100.970 flat angles C4'-P-C4' energy: -94.865 flat angles P-C4'-P energy: -66.585 tors. eta vs tors. theta energy: -119.473 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1498.116058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.116058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.989244 (E_RNA) where: Base-Base interactions energy: -1042.564 where: short stacking energy: -445.681 Base-Backbone interact. energy: -0.996 local terms energy: -456.429941 where: bonds (distance) C4'-P energy: -77.359 bonds (distance) P-C4' energy: -87.621 flat angles C4'-P-C4' energy: -97.954 flat angles P-C4'-P energy: -73.391 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1396.786811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.786811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.522055 (E_RNA) where: Base-Base interactions energy: -962.092 where: short stacking energy: -427.956 Base-Backbone interact. energy: 0.517 local terms energy: -435.946922 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -92.495 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -119.750 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1356.986531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.986531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.716620 (E_RNA) where: Base-Base interactions energy: -915.168 where: short stacking energy: -398.853 Base-Backbone interact. energy: -0.120 local terms energy: -442.428250 where: bonds (distance) C4'-P energy: -83.003 bonds (distance) P-C4' energy: -89.794 flat angles C4'-P-C4' energy: -97.000 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -104.529 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1327.708808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.708808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.945904 (E_RNA) where: Base-Base interactions energy: -933.541 where: short stacking energy: -404.939 Base-Backbone interact. energy: -1.732 local terms energy: -393.672348 where: bonds (distance) C4'-P energy: -72.133 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -85.324 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1275.247758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.247758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.443690 (E_RNA) where: Base-Base interactions energy: -862.371 where: short stacking energy: -378.891 Base-Backbone interact. energy: 1.213 local terms energy: -415.285582 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -78.607 flat angles C4'-P-C4' energy: -98.269 flat angles P-C4'-P energy: -59.897 tors. eta vs tors. theta energy: -100.618 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1174.765268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.765268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.470423 (E_RNA) where: Base-Base interactions energy: -815.246 where: short stacking energy: -343.096 Base-Backbone interact. energy: 0.162 local terms energy: -361.386660 where: bonds (distance) C4'-P energy: -74.295 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1127.557148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.557148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.275973 (E_RNA) where: Base-Base interactions energy: -747.735 where: short stacking energy: -295.391 Base-Backbone interact. energy: 0.977 local terms energy: -382.517817 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -92.509 flat angles C4'-P-C4' energy: -90.202 flat angles P-C4'-P energy: -63.013 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1076.281280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.281280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.771546 (E_RNA) where: Base-Base interactions energy: -732.089 where: short stacking energy: -301.028 Base-Backbone interact. energy: -1.499 local terms energy: -344.183418 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -68.653 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1585.998414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.998414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.723045 (E_RNA) where: Base-Base interactions energy: -1108.357 where: short stacking energy: -473.688 Base-Backbone interact. energy: -3.033 local terms energy: -480.333900 where: bonds (distance) C4'-P energy: -92.221 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -101.580 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -139.322 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1528.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.153319 (E_RNA) where: Base-Base interactions energy: -1056.280 where: short stacking energy: -446.380 Base-Backbone interact. energy: -2.659 local terms energy: -471.213749 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -89.642 flat angles C4'-P-C4' energy: -100.583 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -132.038 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1446.438731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.438731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.161316 (E_RNA) where: Base-Base interactions energy: -994.867 where: short stacking energy: -438.775 Base-Backbone interact. energy: -3.146 local terms energy: -450.148365 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -93.243 flat angles C4'-P-C4' energy: -98.295 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -121.702 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1433.437885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.437885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.074035 (E_RNA) where: Base-Base interactions energy: -977.286 where: short stacking energy: -431.424 Base-Backbone interact. energy: -1.947 local terms energy: -456.840862 where: bonds (distance) C4'-P energy: -88.179 bonds (distance) P-C4' energy: -97.715 flat angles C4'-P-C4' energy: -96.893 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -116.254 Dist. restrs. and SS energy: 2.636 (S_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: 170 Temperature: 1.100000 Total energy: -1359.499701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.499701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.018381 (E_RNA) where: Base-Base interactions energy: -947.328 where: short stacking energy: -399.727 Base-Backbone interact. energy: 0.629 local terms energy: -414.319344 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -82.167 flat angles C4'-P-C4' energy: -89.544 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1318.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.208027 (E_RNA) where: Base-Base interactions energy: -907.113 where: short stacking energy: -383.107 Base-Backbone interact. energy: -3.284 local terms energy: -409.811183 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -91.490 flat angles C4'-P-C4' energy: -98.714 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -96.749 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1259.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.809656 (E_RNA) where: Base-Base interactions energy: -865.014 where: short stacking energy: -370.077 Base-Backbone interact. energy: -3.145 local terms energy: -393.650648 where: bonds (distance) C4'-P energy: -84.757 bonds (distance) P-C4' energy: -85.830 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -92.429 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1153.165029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.165029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.685562 (E_RNA) where: Base-Base interactions energy: -797.233 where: short stacking energy: -331.222 Base-Backbone interact. energy: -0.895 local terms energy: -357.558047 where: bonds (distance) C4'-P energy: -71.725 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -91.281 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1124.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.481025 (E_RNA) where: Base-Base interactions energy: -756.989 where: short stacking energy: -313.558 Base-Backbone interact. energy: 3.286 local terms energy: -371.778384 where: bonds (distance) C4'-P energy: -79.941 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -83.741 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1111.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.869000 (E_RNA) where: Base-Base interactions energy: -747.504 where: short stacking energy: -315.854 Base-Backbone interact. energy: -0.686 local terms energy: -364.679184 where: bonds (distance) C4'-P energy: -83.032 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1621.773832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.678524 (E_RNA) where: Base-Base interactions energy: -1120.960 where: short stacking energy: -487.144 Base-Backbone interact. energy: -0.874 local terms energy: -501.844729 where: bonds (distance) C4'-P energy: -95.127 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -107.093 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -150.824 Dist. restrs. and SS energy: 1.905 (S_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: -1539.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.471033 (E_RNA) where: Base-Base interactions energy: -1072.496 where: short stacking energy: -459.490 Base-Backbone interact. energy: -1.167 local terms energy: -466.807684 where: bonds (distance) C4'-P energy: -94.021 bonds (distance) P-C4' energy: -88.620 flat angles C4'-P-C4' energy: -103.528 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -127.007 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1485.093115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.093115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.070225 (E_RNA) where: Base-Base interactions energy: -1018.454 where: short stacking energy: -456.287 Base-Backbone interact. energy: -1.442 local terms energy: -467.173383 where: bonds (distance) C4'-P energy: -80.368 bonds (distance) P-C4' energy: -100.549 flat angles C4'-P-C4' energy: -100.020 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1386.605015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.605015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.137222 (E_RNA) where: Base-Base interactions energy: -947.527 where: short stacking energy: -425.162 Base-Backbone interact. energy: -1.345 local terms energy: -439.264892 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -84.721 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -112.037 Dist. restrs. and SS energy: 1.532 (S_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: 171 Temperature: 1.100000 Total energy: -1347.670426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.840762 (E_RNA) where: Base-Base interactions energy: -907.381 where: short stacking energy: -380.827 Base-Backbone interact. energy: -1.625 local terms energy: -440.834036 where: bonds (distance) C4'-P energy: -86.256 bonds (distance) P-C4' energy: -86.249 flat angles C4'-P-C4' energy: -95.707 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -108.233 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1343.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.320305 (E_RNA) where: Base-Base interactions energy: -947.665 where: short stacking energy: -403.100 Base-Backbone interact. energy: -0.799 local terms energy: -396.856680 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -82.802 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -107.873 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1248.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.758986 (E_RNA) where: Base-Base interactions energy: -847.735 where: short stacking energy: -347.561 Base-Backbone interact. energy: -1.433 local terms energy: -400.590497 where: bonds (distance) C4'-P energy: -75.271 bonds (distance) P-C4' energy: -77.345 flat angles C4'-P-C4' energy: -93.660 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1138.397215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.397215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.435496 (E_RNA) where: Base-Base interactions energy: -782.818 where: short stacking energy: -322.863 Base-Backbone interact. energy: 10.319 local terms energy: -368.936128 where: bonds (distance) C4'-P energy: -76.420 bonds (distance) P-C4' energy: -78.103 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -89.521 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1166.885660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.885660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.597794 (E_RNA) where: Base-Base interactions energy: -802.793 where: short stacking energy: -342.021 Base-Backbone interact. energy: 1.323 local terms energy: -367.128397 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1058.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.190336 (E_RNA) where: Base-Base interactions energy: -746.126 where: short stacking energy: -310.908 Base-Backbone interact. energy: -2.492 local terms energy: -312.572275 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1613.797286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.797286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.950073 (E_RNA) where: Base-Base interactions energy: -1126.389 where: short stacking energy: -482.751 Base-Backbone interact. energy: 0.353 local terms energy: -488.914032 where: bonds (distance) C4'-P energy: -93.697 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -104.686 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -146.582 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1518.128668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.128668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.161905 (E_RNA) where: Base-Base interactions energy: -1047.048 where: short stacking energy: -442.289 Base-Backbone interact. energy: -1.958 local terms energy: -470.155794 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -102.458 flat angles C4'-P-C4' energy: -95.492 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -131.636 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1441.964288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.964288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.775283 (E_RNA) where: Base-Base interactions energy: -981.929 where: short stacking energy: -432.890 Base-Backbone interact. energy: -0.773 local terms energy: -463.073180 where: bonds (distance) C4'-P energy: -90.120 bonds (distance) P-C4' energy: -87.446 flat angles C4'-P-C4' energy: -106.549 flat angles P-C4'-P energy: -63.538 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1424.474002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.474002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.750616 (E_RNA) where: Base-Base interactions energy: -982.028 where: short stacking energy: -421.550 Base-Backbone interact. energy: -1.994 local terms energy: -441.728577 where: bonds (distance) C4'-P energy: -84.777 bonds (distance) P-C4' energy: -86.384 flat angles C4'-P-C4' energy: -93.004 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -113.244 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1351.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.780042 (E_RNA) where: Base-Base interactions energy: -935.095 where: short stacking energy: -390.210 Base-Backbone interact. energy: 0.685 local terms energy: -419.370200 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -94.825 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -58.515 tors. eta vs tors. theta energy: -94.744 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1299.378869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.378869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.317043 (E_RNA) where: Base-Base interactions energy: -877.023 where: short stacking energy: -382.181 Base-Backbone interact. energy: -0.996 local terms energy: -424.297871 where: bonds (distance) C4'-P energy: -91.552 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -98.705 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -101.267 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1241.398521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.398521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.736144 (E_RNA) where: Base-Base interactions energy: -873.393 where: short stacking energy: -375.660 Base-Backbone interact. energy: 2.083 local terms energy: -371.426114 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -94.939 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1198.446031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.446031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.470775 (E_RNA) where: Base-Base interactions energy: -815.597 where: short stacking energy: -336.511 Base-Backbone interact. energy: -2.070 local terms energy: -381.803885 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -97.662 flat angles P-C4'-P energy: -61.299 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1126.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.740768 (E_RNA) where: Base-Base interactions energy: -767.918 where: short stacking energy: -323.159 Base-Backbone interact. energy: -2.533 local terms energy: -357.289288 where: bonds (distance) C4'-P energy: -75.610 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -85.094 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1053.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.011952 (E_RNA) where: Base-Base interactions energy: -703.108 where: short stacking energy: -287.541 Base-Backbone interact. energy: -2.273 local terms energy: -349.631459 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1631.730970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.730970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.954135 (E_RNA) where: Base-Base interactions energy: -1136.956 where: short stacking energy: -488.851 Base-Backbone interact. energy: 0.036 local terms energy: -497.034589 where: bonds (distance) C4'-P energy: -85.030 bonds (distance) P-C4' energy: -102.141 flat angles C4'-P-C4' energy: -108.124 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -141.859 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1510.995298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.995298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.070347 (E_RNA) where: Base-Base interactions energy: -1032.677 where: short stacking energy: -429.422 Base-Backbone interact. energy: -1.465 local terms energy: -478.929016 where: bonds (distance) C4'-P energy: -98.527 bonds (distance) P-C4' energy: -92.327 flat angles C4'-P-C4' energy: -93.349 flat angles P-C4'-P energy: -68.064 tors. eta vs tors. theta energy: -126.663 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1406.690711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.690711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.375309 (E_RNA) where: Base-Base interactions energy: -946.050 where: short stacking energy: -429.160 Base-Backbone interact. energy: -1.474 local terms energy: -461.850839 where: bonds (distance) C4'-P energy: -85.361 bonds (distance) P-C4' energy: -96.782 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -124.020 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1348.217496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.217496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.325719 (E_RNA) where: Base-Base interactions energy: -939.457 where: short stacking energy: -381.946 Base-Backbone interact. energy: 3.758 local terms energy: -413.626550 where: bonds (distance) C4'-P energy: -86.417 bonds (distance) P-C4' energy: -76.584 flat angles C4'-P-C4' energy: -96.109 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -89.984 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1366.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.499699 (E_RNA) where: Base-Base interactions energy: -930.854 where: short stacking energy: -399.954 Base-Backbone interact. energy: -3.957 local terms energy: -433.688432 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -93.071 flat angles C4'-P-C4' energy: -100.227 flat angles P-C4'-P energy: -64.744 tors. eta vs tors. theta energy: -107.478 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1313.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.943069 (E_RNA) where: Base-Base interactions energy: -894.858 where: short stacking energy: -380.282 Base-Backbone interact. energy: -2.658 local terms energy: -417.427268 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -91.573 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -107.539 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1231.629905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.629905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.055173 (E_RNA) where: Base-Base interactions energy: -831.961 where: short stacking energy: -350.053 Base-Backbone interact. energy: -1.328 local terms energy: -399.766177 where: bonds (distance) C4'-P energy: -74.760 bonds (distance) P-C4' energy: -82.865 flat angles C4'-P-C4' energy: -92.171 flat angles P-C4'-P energy: -59.897 tors. eta vs tors. theta energy: -90.073 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1142.941724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.941724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.542981 (E_RNA) where: Base-Base interactions energy: -792.020 where: short stacking energy: -310.385 Base-Backbone interact. energy: -0.225 local terms energy: -352.298114 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -81.821 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1127.485833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.485833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.505714 (E_RNA) where: Base-Base interactions energy: -771.675 where: short stacking energy: -333.356 Base-Backbone interact. energy: 0.955 local terms energy: -358.786190 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -89.375 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -89.666 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1053.692734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.119905 (E_RNA) where: Base-Base interactions energy: -722.788 where: short stacking energy: -284.892 Base-Backbone interact. energy: 1.688 local terms energy: -335.020444 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -83.067 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1633.517581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.517581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.546451 (E_RNA) where: Base-Base interactions energy: -1140.214 where: short stacking energy: -503.980 Base-Backbone interact. energy: -0.199 local terms energy: -495.134118 where: bonds (distance) C4'-P energy: -84.440 bonds (distance) P-C4' energy: -95.544 flat angles C4'-P-C4' energy: -110.747 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -143.020 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1544.377666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.377666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.279689 (E_RNA) where: Base-Base interactions energy: -1089.149 where: short stacking energy: -445.642 Base-Backbone interact. energy: -2.788 local terms energy: -453.342595 where: bonds (distance) C4'-P energy: -82.229 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -100.425 flat angles P-C4'-P energy: -70.820 tors. eta vs tors. theta energy: -118.923 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1446.266239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.266239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.094206 (E_RNA) where: Base-Base interactions energy: -993.513 where: short stacking energy: -416.970 Base-Backbone interact. energy: -2.593 local terms energy: -452.987989 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -95.330 flat angles P-C4'-P energy: -68.279 tors. eta vs tors. theta energy: -127.257 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1362.646338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.646338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.202063 (E_RNA) where: Base-Base interactions energy: -944.250 where: short stacking energy: -394.702 Base-Backbone interact. energy: 2.458 local terms energy: -422.410776 where: bonds (distance) C4'-P energy: -83.637 bonds (distance) P-C4' energy: -90.166 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -99.181 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1400.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.821587 (E_RNA) where: Base-Base interactions energy: -989.819 where: short stacking energy: -391.240 Base-Backbone interact. energy: -2.459 local terms energy: -410.543245 where: bonds (distance) C4'-P energy: -79.242 bonds (distance) P-C4' energy: -82.392 flat angles C4'-P-C4' energy: -97.501 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -106.189 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1339.812220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.812220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.767322 (E_RNA) where: Base-Base interactions energy: -902.340 where: short stacking energy: -398.247 Base-Backbone interact. energy: -1.548 local terms energy: -436.879202 where: bonds (distance) C4'-P energy: -86.855 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -95.470 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1244.907840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.907840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.908813 (E_RNA) where: Base-Base interactions energy: -860.384 where: short stacking energy: -355.827 Base-Backbone interact. energy: -1.833 local terms energy: -385.691975 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -86.555 flat angles C4'-P-C4' energy: -95.443 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -86.566 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1188.382998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.382998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.997296 (E_RNA) where: Base-Base interactions energy: -799.499 where: short stacking energy: -340.877 Base-Backbone interact. energy: 0.517 local terms energy: -391.015470 where: bonds (distance) C4'-P energy: -77.460 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -88.795 flat angles P-C4'-P energy: -59.287 tors. eta vs tors. theta energy: -87.958 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1115.685076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.685076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.764808 (E_RNA) where: Base-Base interactions energy: -786.099 where: short stacking energy: -314.318 Base-Backbone interact. energy: 1.253 local terms energy: -331.919165 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -89.171 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1100.541022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.541022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.306996 (E_RNA) where: Base-Base interactions energy: -756.384 where: short stacking energy: -309.088 Base-Backbone interact. energy: 0.594 local terms energy: -346.517145 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -87.843 flat angles C4'-P-C4' energy: -81.844 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1613.404740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.404740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.850778 (E_RNA) where: Base-Base interactions energy: -1119.165 where: short stacking energy: -481.998 Base-Backbone interact. energy: -1.766 local terms energy: -493.920113 where: bonds (distance) C4'-P energy: -92.899 bonds (distance) P-C4' energy: -96.958 flat angles C4'-P-C4' energy: -102.027 flat angles P-C4'-P energy: -69.326 tors. eta vs tors. theta energy: -132.710 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1533.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.075150 (E_RNA) where: Base-Base interactions energy: -1047.339 where: short stacking energy: -453.072 Base-Backbone interact. energy: -2.003 local terms energy: -485.733714 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -68.855 tors. eta vs tors. theta energy: -127.251 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1459.648616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.648616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.957194 (E_RNA) where: Base-Base interactions energy: -1014.077 where: short stacking energy: -472.927 Base-Backbone interact. energy: -0.887 local terms energy: -445.993230 where: bonds (distance) C4'-P energy: -74.041 bonds (distance) P-C4' energy: -78.240 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -130.512 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1429.111305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.111305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.257946 (E_RNA) where: Base-Base interactions energy: -981.379 where: short stacking energy: -427.843 Base-Backbone interact. energy: -0.001 local terms energy: -449.877318 where: bonds (distance) C4'-P energy: -82.430 bonds (distance) P-C4' energy: -92.198 flat angles C4'-P-C4' energy: -96.287 flat angles P-C4'-P energy: -64.797 tors. eta vs tors. theta energy: -114.165 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1380.327261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.327261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.293417 (E_RNA) where: Base-Base interactions energy: -972.289 where: short stacking energy: -386.065 Base-Backbone interact. energy: 0.512 local terms energy: -409.516573 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -87.548 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -107.244 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1278.414163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.414163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.134928 (E_RNA) where: Base-Base interactions energy: -867.819 where: short stacking energy: -377.995 Base-Backbone interact. energy: -4.418 local terms energy: -407.898198 where: bonds (distance) C4'-P energy: -84.129 bonds (distance) P-C4' energy: -83.510 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -99.156 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1236.903891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.903891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.962106 (E_RNA) where: Base-Base interactions energy: -859.009 where: short stacking energy: -375.685 Base-Backbone interact. energy: -0.202 local terms energy: -379.751547 where: bonds (distance) C4'-P energy: -78.285 bonds (distance) P-C4' energy: -70.661 flat angles C4'-P-C4' energy: -93.994 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -94.303 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1224.926287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.926287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.916455 (E_RNA) where: Base-Base interactions energy: -822.562 where: short stacking energy: -356.672 Base-Backbone interact. energy: -0.859 local terms energy: -403.495051 where: bonds (distance) C4'-P energy: -82.987 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -82.078 flat angles P-C4'-P energy: -66.344 tors. eta vs tors. theta energy: -100.249 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1100.738238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.738238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.598215 (E_RNA) where: Base-Base interactions energy: -782.922 where: short stacking energy: -316.586 Base-Backbone interact. energy: 1.351 local terms energy: -322.027394 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1081.440808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.440808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.910372 (E_RNA) where: Base-Base interactions energy: -764.901 where: short stacking energy: -320.301 Base-Backbone interact. energy: -1.414 local terms energy: -317.595373 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -77.333 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1628.597974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.597974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.901983 (E_RNA) where: Base-Base interactions energy: -1143.393 where: short stacking energy: -494.005 Base-Backbone interact. energy: -1.241 local terms energy: -485.268074 where: bonds (distance) C4'-P energy: -84.383 bonds (distance) P-C4' energy: -79.478 flat angles C4'-P-C4' energy: -100.110 flat angles P-C4'-P energy: -74.886 tors. eta vs tors. theta energy: -146.411 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1523.008223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.008223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.079437 (E_RNA) where: Base-Base interactions energy: -1078.877 where: short stacking energy: -448.043 Base-Backbone interact. energy: 0.434 local terms energy: -445.637242 where: bonds (distance) C4'-P energy: -77.378 bonds (distance) P-C4' energy: -88.650 flat angles C4'-P-C4' energy: -92.442 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -121.113 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1407.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.989563 (E_RNA) where: Base-Base interactions energy: -956.471 where: short stacking energy: -421.372 Base-Backbone interact. energy: -2.591 local terms energy: -449.927664 where: bonds (distance) C4'-P energy: -80.060 bonds (distance) P-C4' energy: -78.886 flat angles C4'-P-C4' energy: -99.335 flat angles P-C4'-P energy: -67.178 tors. eta vs tors. theta energy: -124.469 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1446.543954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.543954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.769070 (E_RNA) where: Base-Base interactions energy: -992.534 where: short stacking energy: -441.139 Base-Backbone interact. energy: -1.872 local terms energy: -454.363071 where: bonds (distance) C4'-P energy: -84.863 bonds (distance) P-C4' energy: -84.829 flat angles C4'-P-C4' energy: -97.316 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -123.903 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1335.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.701684 (E_RNA) where: Base-Base interactions energy: -920.442 where: short stacking energy: -411.451 Base-Backbone interact. energy: -1.887 local terms energy: -414.372956 where: bonds (distance) C4'-P energy: -85.808 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -86.888 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -114.628 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1300.339408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.339408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.269664 (E_RNA) where: Base-Base interactions energy: -891.594 where: short stacking energy: -384.991 Base-Backbone interact. energy: -1.074 local terms energy: -409.601893 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -70.972 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -113.660 Dist. restrs. and SS energy: 1.930 (S_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: 176 Temperature: 1.200000 Total energy: -1219.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.955098 (E_RNA) where: Base-Base interactions energy: -814.113 where: short stacking energy: -327.081 Base-Backbone interact. energy: -0.463 local terms energy: -406.379125 where: bonds (distance) C4'-P energy: -87.440 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -93.186 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1199.893937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.893937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.484364 (E_RNA) where: Base-Base interactions energy: -804.047 where: short stacking energy: -324.577 Base-Backbone interact. energy: -2.731 local terms energy: -395.706476 where: bonds (distance) C4'-P energy: -83.766 bonds (distance) P-C4' energy: -89.724 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1157.619970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.619970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.903600 (E_RNA) where: Base-Base interactions energy: -780.391 where: short stacking energy: -330.400 Base-Backbone interact. energy: 4.585 local terms energy: -384.096814 where: bonds (distance) C4'-P energy: -87.424 bonds (distance) P-C4' energy: -83.071 flat angles C4'-P-C4' energy: -85.697 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1047.403871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.403871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.213711 (E_RNA) where: Base-Base interactions energy: -724.295 where: short stacking energy: -291.131 Base-Backbone interact. energy: -1.476 local terms energy: -323.443037 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -84.627 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1627.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.148754 (E_RNA) where: Base-Base interactions energy: -1138.287 where: short stacking energy: -497.485 Base-Backbone interact. energy: -1.301 local terms energy: -489.561652 where: bonds (distance) C4'-P energy: -86.197 bonds (distance) P-C4' energy: -85.415 flat angles C4'-P-C4' energy: -109.304 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -139.049 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1533.661603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.661603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.444354 (E_RNA) where: Base-Base interactions energy: -1067.081 where: short stacking energy: -444.580 Base-Backbone interact. energy: -1.631 local terms energy: -465.731791 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -103.817 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -126.959 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1448.589465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.589465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.885601 (E_RNA) where: Base-Base interactions energy: -998.507 where: short stacking energy: -444.424 Base-Backbone interact. energy: -1.550 local terms energy: -449.829313 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -127.073 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1419.640727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.640727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.611001 (E_RNA) where: Base-Base interactions energy: -974.223 where: short stacking energy: -410.281 Base-Backbone interact. energy: -0.170 local terms energy: -446.217565 where: bonds (distance) C4'-P energy: -83.910 bonds (distance) P-C4' energy: -90.729 flat angles C4'-P-C4' energy: -91.802 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -116.434 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1352.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.350545 (E_RNA) where: Base-Base interactions energy: -901.570 where: short stacking energy: -403.754 Base-Backbone interact. energy: -1.472 local terms energy: -451.308509 where: bonds (distance) C4'-P energy: -85.780 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -101.896 flat angles P-C4'-P energy: -71.668 tors. eta vs tors. theta energy: -110.831 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1322.174399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.174399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.885159 (E_RNA) where: Base-Base interactions energy: -917.334 where: short stacking energy: -394.937 Base-Backbone interact. energy: -0.299 local terms energy: -405.251888 where: bonds (distance) C4'-P energy: -78.099 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -81.713 flat angles P-C4'-P energy: -69.763 tors. eta vs tors. theta energy: -105.554 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1216.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.741442 (E_RNA) where: Base-Base interactions energy: -847.018 where: short stacking energy: -365.079 Base-Backbone interact. energy: -0.866 local terms energy: -369.857323 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -70.347 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1213.727963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.240448 (E_RNA) where: Base-Base interactions energy: -821.612 where: short stacking energy: -339.002 Base-Backbone interact. energy: 0.599 local terms energy: -394.227751 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -92.973 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -102.296 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1143.674070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.674070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.926889 (E_RNA) where: Base-Base interactions energy: -787.051 where: short stacking energy: -319.326 Base-Backbone interact. energy: 5.092 local terms energy: -362.968711 where: bonds (distance) C4'-P energy: -83.750 bonds (distance) P-C4' energy: -71.059 flat angles C4'-P-C4' energy: -83.543 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1087.823668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.215658 (E_RNA) where: Base-Base interactions energy: -748.461 where: short stacking energy: -296.744 Base-Backbone interact. energy: -1.407 local terms energy: -340.347411 where: bonds (distance) C4'-P energy: -70.754 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1637.572347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.572347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.794867 (E_RNA) where: Base-Base interactions energy: -1117.920 where: short stacking energy: -497.388 Base-Backbone interact. energy: -1.061 local terms energy: -519.813460 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -101.254 flat angles C4'-P-C4' energy: -105.601 flat angles P-C4'-P energy: -79.709 tors. eta vs tors. theta energy: -145.709 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1551.181304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.181304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.388071 (E_RNA) where: Base-Base interactions energy: -1090.615 where: short stacking energy: -479.577 Base-Backbone interact. energy: -3.707 local terms energy: -458.066950 where: bonds (distance) C4'-P energy: -78.966 bonds (distance) P-C4' energy: -91.805 flat angles C4'-P-C4' energy: -97.378 flat angles P-C4'-P energy: -66.245 tors. eta vs tors. theta energy: -123.673 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1463.014779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.014779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.210067 (E_RNA) where: Base-Base interactions energy: -1013.436 where: short stacking energy: -445.787 Base-Backbone interact. energy: 0.825 local terms energy: -451.599336 where: bonds (distance) C4'-P energy: -80.969 bonds (distance) P-C4' energy: -85.916 flat angles C4'-P-C4' energy: -97.605 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -125.396 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1432.119110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.119110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.078271 (E_RNA) where: Base-Base interactions energy: -959.645 where: short stacking energy: -428.341 Base-Backbone interact. energy: 0.855 local terms energy: -474.288364 where: bonds (distance) C4'-P energy: -96.690 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -70.388 tors. eta vs tors. theta energy: -127.801 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1363.603489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.603489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.981909 (E_RNA) where: Base-Base interactions energy: -949.176 where: short stacking energy: -395.628 Base-Backbone interact. energy: -1.284 local terms energy: -417.522243 where: bonds (distance) C4'-P energy: -92.267 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -97.152 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -98.641 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1301.046812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.046812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.556215 (E_RNA) where: Base-Base interactions energy: -881.477 where: short stacking energy: -371.701 Base-Backbone interact. energy: 0.591 local terms energy: -421.670070 where: bonds (distance) C4'-P energy: -87.995 bonds (distance) P-C4' energy: -85.907 flat angles C4'-P-C4' energy: -86.337 flat angles P-C4'-P energy: -63.715 tors. eta vs tors. theta energy: -97.717 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1224.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.862079 (E_RNA) where: Base-Base interactions energy: -845.378 where: short stacking energy: -370.565 Base-Backbone interact. energy: 6.388 local terms energy: -386.871518 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -84.669 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1184.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.075087 (E_RNA) where: Base-Base interactions energy: -815.243 where: short stacking energy: -326.731 Base-Backbone interact. energy: 0.720 local terms energy: -371.552057 where: bonds (distance) C4'-P energy: -76.825 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -80.776 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1171.831619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.831619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.029050 (E_RNA) where: Base-Base interactions energy: -793.013 where: short stacking energy: -339.598 Base-Backbone interact. energy: -0.466 local terms energy: -379.550356 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -89.955 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -94.146 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1114.591625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.591625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.760649 (E_RNA) where: Base-Base interactions energy: -785.000 where: short stacking energy: -319.844 Base-Backbone interact. energy: -1.220 local terms energy: -330.540978 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -73.874 flat angles C4'-P-C4' energy: -77.953 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1637.440278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.440278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.334620 (E_RNA) where: Base-Base interactions energy: -1140.273 where: short stacking energy: -487.059 Base-Backbone interact. energy: -2.237 local terms energy: -495.825217 where: bonds (distance) C4'-P energy: -84.858 bonds (distance) P-C4' energy: -99.094 flat angles C4'-P-C4' energy: -99.981 flat angles P-C4'-P energy: -71.631 tors. eta vs tors. theta energy: -140.261 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1544.219247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.219247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.315695 (E_RNA) where: Base-Base interactions energy: -1045.488 where: short stacking energy: -445.675 Base-Backbone interact. energy: -0.540 local terms energy: -499.287830 where: bonds (distance) C4'-P energy: -95.874 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -107.450 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -130.527 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1447.640005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.640005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.621044 (E_RNA) where: Base-Base interactions energy: -975.829 where: short stacking energy: -429.867 Base-Backbone interact. energy: 0.495 local terms energy: -474.286982 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -103.460 flat angles C4'-P-C4' energy: -96.490 flat angles P-C4'-P energy: -72.870 tors. eta vs tors. theta energy: -123.479 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1417.522403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.522403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.118022 (E_RNA) where: Base-Base interactions energy: -986.218 where: short stacking energy: -430.512 Base-Backbone interact. energy: -2.380 local terms energy: -431.519753 where: bonds (distance) C4'-P energy: -82.236 bonds (distance) P-C4' energy: -85.992 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -121.245 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1328.194034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.194034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.306215 (E_RNA) where: Base-Base interactions energy: -914.358 where: short stacking energy: -387.289 Base-Backbone interact. energy: -2.713 local terms energy: -412.235094 where: bonds (distance) C4'-P energy: -74.209 bonds (distance) P-C4' energy: -87.090 flat angles C4'-P-C4' energy: -93.136 flat angles P-C4'-P energy: -54.202 tors. eta vs tors. theta energy: -103.597 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1308.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.156656 (E_RNA) where: Base-Base interactions energy: -887.610 where: short stacking energy: -379.605 Base-Backbone interact. energy: -3.720 local terms energy: -417.827053 where: bonds (distance) C4'-P energy: -74.722 bonds (distance) P-C4' energy: -79.163 flat angles C4'-P-C4' energy: -92.379 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -112.570 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1183.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.562571 (E_RNA) where: Base-Base interactions energy: -811.765 where: short stacking energy: -341.869 Base-Backbone interact. energy: -0.688 local terms energy: -373.109687 where: bonds (distance) C4'-P energy: -82.804 bonds (distance) P-C4' energy: -79.247 flat angles C4'-P-C4' energy: -84.850 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -78.782 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1202.100508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.100508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.940217 (E_RNA) where: Base-Base interactions energy: -848.822 where: short stacking energy: -336.575 Base-Backbone interact. energy: -0.206 local terms energy: -354.911303 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1099.501425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.501425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.024043 (E_RNA) where: Base-Base interactions energy: -758.572 where: short stacking energy: -324.959 Base-Backbone interact. energy: -0.868 local terms energy: -343.583782 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -77.013 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1046.682823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.682823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.515996 (E_RNA) where: Base-Base interactions energy: -709.262 where: short stacking energy: -277.518 Base-Backbone interact. energy: -0.703 local terms energy: -338.551579 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1609.933789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.933789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.409682 (E_RNA) where: Base-Base interactions energy: -1106.912 where: short stacking energy: -471.801 Base-Backbone interact. energy: 0.123 local terms energy: -504.620029 where: bonds (distance) C4'-P energy: -87.621 bonds (distance) P-C4' energy: -94.755 flat angles C4'-P-C4' energy: -105.464 flat angles P-C4'-P energy: -76.086 tors. eta vs tors. theta energy: -140.693 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1538.627478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.627478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.285781 (E_RNA) where: Base-Base interactions energy: -1053.512 where: short stacking energy: -470.330 Base-Backbone interact. energy: -2.825 local terms energy: -483.948671 where: bonds (distance) C4'-P energy: -83.505 bonds (distance) P-C4' energy: -99.703 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -71.773 tors. eta vs tors. theta energy: -128.187 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1493.885450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.885450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.219318 (E_RNA) where: Base-Base interactions energy: -1047.013 where: short stacking energy: -448.849 Base-Backbone interact. energy: -0.755 local terms energy: -447.450845 where: bonds (distance) C4'-P energy: -86.631 bonds (distance) P-C4' energy: -92.384 flat angles C4'-P-C4' energy: -88.806 flat angles P-C4'-P energy: -69.098 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1397.995319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.995319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.572871 (E_RNA) where: Base-Base interactions energy: -967.660 where: short stacking energy: -401.794 Base-Backbone interact. energy: -2.967 local terms energy: -428.946635 where: bonds (distance) C4'-P energy: -86.755 bonds (distance) P-C4' energy: -94.025 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -56.634 tors. eta vs tors. theta energy: -103.140 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1330.149508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.149508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.791428 (E_RNA) where: Base-Base interactions energy: -907.078 where: short stacking energy: -389.455 Base-Backbone interact. energy: 0.740 local terms energy: -424.453528 where: bonds (distance) C4'-P energy: -80.773 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -106.701 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1332.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.711347 (E_RNA) where: Base-Base interactions energy: -921.931 where: short stacking energy: -404.809 Base-Backbone interact. energy: -1.414 local terms energy: -412.365768 where: bonds (distance) C4'-P energy: -80.840 bonds (distance) P-C4' energy: -82.952 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -110.530 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1196.135848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.135848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.453965 (E_RNA) where: Base-Base interactions energy: -813.888 where: short stacking energy: -359.961 Base-Backbone interact. energy: -0.919 local terms energy: -383.646492 where: bonds (distance) C4'-P energy: -82.327 bonds (distance) P-C4' energy: -78.839 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. 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: -1204.327416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.327416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.972111 (E_RNA) where: Base-Base interactions energy: -817.190 where: short stacking energy: -353.302 Base-Backbone interact. energy: -1.582 local terms energy: -387.199645 where: bonds (distance) C4'-P energy: -80.995 bonds (distance) P-C4' energy: -81.033 flat angles C4'-P-C4' energy: -80.926 flat angles P-C4'-P energy: -59.406 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1103.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.609290 (E_RNA) where: Base-Base interactions energy: -775.958 where: short stacking energy: -321.271 Base-Backbone interact. energy: -1.092 local terms energy: -328.559247 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1075.742692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.742692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.220594 (E_RNA) where: Base-Base interactions energy: -730.050 where: short stacking energy: -292.341 Base-Backbone interact. energy: -2.448 local terms energy: -346.722081 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1625.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.116928 (E_RNA) where: Base-Base interactions energy: -1125.349 where: short stacking energy: -489.390 Base-Backbone interact. energy: 0.131 local terms energy: -502.898704 where: bonds (distance) C4'-P energy: -84.830 bonds (distance) P-C4' energy: -96.075 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -138.820 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1506.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.527074 (E_RNA) where: Base-Base interactions energy: -1046.688 where: short stacking energy: -442.060 Base-Backbone interact. energy: 0.535 local terms energy: -462.374746 where: bonds (distance) C4'-P energy: -83.557 bonds (distance) P-C4' energy: -97.225 flat angles C4'-P-C4' energy: -98.079 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1474.117136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.117136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.875037 (E_RNA) where: Base-Base interactions energy: -1014.568 where: short stacking energy: -426.594 Base-Backbone interact. energy: -3.760 local terms energy: -456.546970 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -87.854 flat angles C4'-P-C4' energy: -98.268 flat angles P-C4'-P energy: -73.447 tors. eta vs tors. theta energy: -114.205 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1428.652427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.652427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.580660 (E_RNA) where: Base-Base interactions energy: -975.494 where: short stacking energy: -407.732 Base-Backbone interact. energy: -0.507 local terms energy: -453.579552 where: bonds (distance) C4'-P energy: -87.942 bonds (distance) P-C4' energy: -86.793 flat angles C4'-P-C4' energy: -87.896 flat angles P-C4'-P energy: -64.897 tors. eta vs tors. theta energy: -126.051 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1434.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.073969 (E_RNA) where: Base-Base interactions energy: -995.572 where: short stacking energy: -429.136 Base-Backbone interact. energy: -0.682 local terms energy: -438.820501 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -91.156 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -129.232 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1348.638513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.638513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.050299 (E_RNA) where: Base-Base interactions energy: -934.085 where: short stacking energy: -383.782 Base-Backbone interact. energy: -0.113 local terms energy: -415.852457 where: bonds (distance) C4'-P energy: -83.191 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -103.361 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1204.715475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.715475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.290125 (E_RNA) where: Base-Base interactions energy: -830.736 where: short stacking energy: -359.849 Base-Backbone interact. energy: -0.573 local terms energy: -374.981786 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -94.562 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1205.524130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.524130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.734345 (E_RNA) where: Base-Base interactions energy: -815.375 where: short stacking energy: -352.945 Base-Backbone interact. energy: -1.386 local terms energy: -390.972975 where: bonds (distance) C4'-P energy: -83.763 bonds (distance) P-C4' energy: -73.570 flat angles C4'-P-C4' energy: -92.068 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1062.676501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.676501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.224891 (E_RNA) where: Base-Base interactions energy: -734.076 where: short stacking energy: -301.602 Base-Backbone interact. energy: -0.434 local terms energy: -330.715128 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -85.106 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -58.425 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1116.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.777090 (E_RNA) where: Base-Base interactions energy: -746.397 where: short stacking energy: -317.349 Base-Backbone interact. energy: 1.528 local terms energy: -374.907607 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1625.992468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.992468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.505958 (E_RNA) where: Base-Base interactions energy: -1128.149 where: short stacking energy: -483.298 Base-Backbone interact. energy: -0.006 local terms energy: -499.351419 where: bonds (distance) C4'-P energy: -92.280 bonds (distance) P-C4' energy: -98.251 flat angles C4'-P-C4' energy: -106.168 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -134.361 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1510.632569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.632569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.034937 (E_RNA) where: Base-Base interactions energy: -1046.640 where: short stacking energy: -437.790 Base-Backbone interact. energy: -0.978 local terms energy: -465.416849 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -101.007 flat angles P-C4'-P energy: -74.009 tors. eta vs tors. theta energy: -118.586 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1465.057725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.057725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.535268 (E_RNA) where: Base-Base interactions energy: -988.836 where: short stacking energy: -425.704 Base-Backbone interact. energy: 1.318 local terms energy: -478.016652 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -90.459 flat angles C4'-P-C4' energy: -108.178 flat angles P-C4'-P energy: -69.240 tors. eta vs tors. theta energy: -114.022 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1443.992033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.992033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.375457 (E_RNA) where: Base-Base interactions energy: -990.624 where: short stacking energy: -445.961 Base-Backbone interact. energy: -1.161 local terms energy: -453.590231 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -88.340 flat angles C4'-P-C4' energy: -99.872 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -125.399 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1370.061727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.061727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.040380 (E_RNA) where: Base-Base interactions energy: -946.466 where: short stacking energy: -404.813 Base-Backbone interact. energy: 2.718 local terms energy: -428.291778 where: bonds (distance) C4'-P energy: -79.408 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -98.580 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -113.114 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1324.633707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.633707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.621266 (E_RNA) where: Base-Base interactions energy: -895.001 where: short stacking energy: -391.510 Base-Backbone interact. energy: -2.217 local terms energy: -428.403170 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -90.141 flat angles C4'-P-C4' energy: -89.293 flat angles P-C4'-P energy: -65.219 tors. eta vs tors. theta energy: -105.610 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1206.986940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.986940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.015402 (E_RNA) where: Base-Base interactions energy: -858.602 where: short stacking energy: -352.204 Base-Backbone interact. energy: -1.521 local terms energy: -347.892351 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1153.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.271009 (E_RNA) where: Base-Base interactions energy: -802.792 where: short stacking energy: -315.884 Base-Backbone interact. energy: 0.876 local terms energy: -353.354686 where: bonds (distance) C4'-P energy: -79.148 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1102.789756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.789756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.452523 (E_RNA) where: Base-Base interactions energy: -737.475 where: short stacking energy: -316.763 Base-Backbone interact. energy: -2.361 local terms energy: -365.616220 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -85.593 flat angles C4'-P-C4' energy: -83.375 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1078.599448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.599448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.536617 (E_RNA) where: Base-Base interactions energy: -745.215 where: short stacking energy: -314.631 Base-Backbone interact. energy: -1.387 local terms energy: -334.934358 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1597.124599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.124599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.668539 (E_RNA) where: Base-Base interactions energy: -1103.305 where: short stacking energy: -477.723 Base-Backbone interact. energy: -1.607 local terms energy: -493.755967 where: bonds (distance) C4'-P energy: -84.404 bonds (distance) P-C4' energy: -93.049 flat angles C4'-P-C4' energy: -106.177 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -140.811 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1515.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.563779 (E_RNA) where: Base-Base interactions energy: -1045.370 where: short stacking energy: -461.842 Base-Backbone interact. energy: 0.285 local terms energy: -471.478869 where: bonds (distance) C4'-P energy: -90.717 bonds (distance) P-C4' energy: -89.959 flat angles C4'-P-C4' energy: -103.091 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -118.885 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1504.050804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.050804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.501844 (E_RNA) where: Base-Base interactions energy: -1043.769 where: short stacking energy: -451.464 Base-Backbone interact. energy: -0.949 local terms energy: -460.784111 where: bonds (distance) C4'-P energy: -84.489 bonds (distance) P-C4' energy: -89.377 flat angles C4'-P-C4' energy: -94.116 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -129.563 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1429.757977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.757977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.311402 (E_RNA) where: Base-Base interactions energy: -999.222 where: short stacking energy: -428.671 Base-Backbone interact. energy: -0.259 local terms energy: -430.830021 where: bonds (distance) C4'-P energy: -87.930 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -94.637 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -117.449 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1378.517810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.517810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.022718 (E_RNA) where: Base-Base interactions energy: -933.534 where: short stacking energy: -396.745 Base-Backbone interact. energy: 0.206 local terms energy: -446.694532 where: bonds (distance) C4'-P energy: -84.554 bonds (distance) P-C4' energy: -90.133 flat angles C4'-P-C4' energy: -98.419 flat angles P-C4'-P energy: -59.667 tors. eta vs tors. theta energy: -113.921 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1300.551232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.551232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.553405 (E_RNA) where: Base-Base interactions energy: -887.041 where: short stacking energy: -366.707 Base-Backbone interact. energy: 0.931 local terms energy: -415.442951 where: bonds (distance) C4'-P energy: -88.715 bonds (distance) P-C4' energy: -82.512 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -106.391 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1240.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.566044 (E_RNA) where: Base-Base interactions energy: -831.512 where: short stacking energy: -334.579 Base-Backbone interact. energy: -2.062 local terms energy: -408.992150 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -93.847 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -89.092 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1151.417142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.417142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.834839 (E_RNA) where: Base-Base interactions energy: -787.378 where: short stacking energy: -336.955 Base-Backbone interact. energy: 10.218 local terms energy: -376.674582 where: bonds (distance) C4'-P energy: -70.739 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -89.480 flat angles P-C4'-P energy: -66.104 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1092.961952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.961952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.792880 (E_RNA) where: Base-Base interactions energy: -720.176 where: short stacking energy: -287.811 Base-Backbone interact. energy: 2.174 local terms energy: -376.791716 where: bonds (distance) C4'-P energy: -83.097 bonds (distance) P-C4' energy: -72.113 flat angles C4'-P-C4' energy: -86.761 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1092.943290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.943290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.238827 (E_RNA) where: Base-Base interactions energy: -764.493 where: short stacking energy: -315.965 Base-Backbone interact. energy: 2.979 local terms energy: -332.724551 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1621.071962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.071962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.045819 (E_RNA) where: Base-Base interactions energy: -1131.555 where: short stacking energy: -495.460 Base-Backbone interact. energy: -1.161 local terms energy: -489.330312 where: bonds (distance) C4'-P energy: -80.026 bonds (distance) P-C4' energy: -94.285 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -145.504 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1517.210191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.210191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.978532 (E_RNA) where: Base-Base interactions energy: -1028.011 where: short stacking energy: -444.772 Base-Backbone interact. energy: -2.587 local terms energy: -488.380587 where: bonds (distance) C4'-P energy: -94.202 bonds (distance) P-C4' energy: -95.948 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -132.849 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1479.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.365469 (E_RNA) where: Base-Base interactions energy: -1032.495 where: short stacking energy: -424.917 Base-Backbone interact. energy: -0.570 local terms energy: -448.301293 where: bonds (distance) C4'-P energy: -86.968 bonds (distance) P-C4' energy: -94.310 flat angles C4'-P-C4' energy: -94.424 flat angles P-C4'-P energy: -58.050 tors. eta vs tors. theta energy: -114.549 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1390.147071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.147071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.851716 (E_RNA) where: Base-Base interactions energy: -945.831 where: short stacking energy: -412.378 Base-Backbone interact. energy: -2.944 local terms energy: -442.076281 where: bonds (distance) C4'-P energy: -96.832 bonds (distance) P-C4' energy: -73.518 flat angles C4'-P-C4' energy: -93.418 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -112.638 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1331.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.117906 (E_RNA) where: Base-Base interactions energy: -908.644 where: short stacking energy: -394.288 Base-Backbone interact. energy: -2.782 local terms energy: -420.691303 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -90.590 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -117.964 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1319.550023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.550023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.485355 (E_RNA) where: Base-Base interactions energy: -892.461 where: short stacking energy: -392.120 Base-Backbone interact. energy: -0.561 local terms energy: -427.463558 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -90.253 flat angles C4'-P-C4' energy: -92.221 flat angles P-C4'-P energy: -64.797 tors. eta vs tors. theta energy: -103.662 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1271.796101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.796101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.351994 (E_RNA) where: Base-Base interactions energy: -873.276 where: short stacking energy: -368.784 Base-Backbone interact. energy: -2.106 local terms energy: -397.970478 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -99.565 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1172.736784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.217584 (E_RNA) where: Base-Base interactions energy: -815.690 where: short stacking energy: -358.036 Base-Backbone interact. energy: 0.732 local terms energy: -363.259326 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1106.074736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.074736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.211216 (E_RNA) where: Base-Base interactions energy: -761.270 where: short stacking energy: -309.474 Base-Backbone interact. energy: 0.771 local terms energy: -347.712286 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1066.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.563926 (E_RNA) where: Base-Base interactions energy: -743.792 where: short stacking energy: -310.135 Base-Backbone interact. energy: -0.481 local terms energy: -325.290907 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1597.691334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.691334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.151873 (E_RNA) where: Base-Base interactions energy: -1080.334 where: short stacking energy: -465.963 Base-Backbone interact. energy: -1.907 local terms energy: -517.911237 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -70.415 tors. eta vs tors. theta energy: -143.699 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1557.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.755353 (E_RNA) where: Base-Base interactions energy: -1094.792 where: short stacking energy: -462.716 Base-Backbone interact. energy: -0.621 local terms energy: -463.341951 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -81.991 flat angles C4'-P-C4' energy: -104.523 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -136.390 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1495.808597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.808597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.602459 (E_RNA) where: Base-Base interactions energy: -1046.121 where: short stacking energy: -439.529 Base-Backbone interact. energy: -0.005 local terms energy: -451.476511 where: bonds (distance) C4'-P energy: -83.952 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -93.718 flat angles P-C4'-P energy: -74.386 tors. eta vs tors. theta energy: -120.709 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1429.605962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.605962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.567840 (E_RNA) where: Base-Base interactions energy: -973.623 where: short stacking energy: -425.785 Base-Backbone interact. energy: -0.160 local terms energy: -456.784505 where: bonds (distance) C4'-P energy: -87.713 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -101.580 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -113.449 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1344.038402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.038402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.623879 (E_RNA) where: Base-Base interactions energy: -936.151 where: short stacking energy: -410.959 Base-Backbone interact. energy: -1.449 local terms energy: -408.023707 where: bonds (distance) C4'-P energy: -69.225 bonds (distance) P-C4' energy: -96.041 flat angles C4'-P-C4' energy: -79.873 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -107.533 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1275.701302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.701302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.319299 (E_RNA) where: Base-Base interactions energy: -893.582 where: short stacking energy: -378.060 Base-Backbone interact. energy: -3.152 local terms energy: -381.585447 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -92.209 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1267.951869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.951869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.687064 (E_RNA) where: Base-Base interactions energy: -888.039 where: short stacking energy: -381.216 Base-Backbone interact. energy: -1.622 local terms energy: -380.026167 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -101.779 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1177.076648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.076648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.830468 (E_RNA) where: Base-Base interactions energy: -819.040 where: short stacking energy: -361.189 Base-Backbone interact. energy: -0.825 local terms energy: -359.965261 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1097.887327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.887327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.678798 (E_RNA) where: Base-Base interactions energy: -772.914 where: short stacking energy: -320.949 Base-Backbone interact. energy: 5.190 local terms energy: -333.954748 where: bonds (distance) C4'-P energy: -81.214 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1085.408213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.408213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.990462 (E_RNA) where: Base-Base interactions energy: -757.697 where: short stacking energy: -296.401 Base-Backbone interact. energy: 5.033 local terms energy: -335.326374 where: bonds (distance) C4'-P energy: -73.073 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1625.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.084366 (E_RNA) where: Base-Base interactions energy: -1113.584 where: short stacking energy: -485.551 Base-Backbone interact. energy: -0.507 local terms energy: -512.992918 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -86.702 flat angles C4'-P-C4' energy: -111.226 flat angles P-C4'-P energy: -68.182 tors. eta vs tors. theta energy: -145.578 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1570.755950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.755950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.940342 (E_RNA) where: Base-Base interactions energy: -1088.511 where: short stacking energy: -461.124 Base-Backbone interact. energy: -2.216 local terms energy: -481.213469 where: bonds (distance) C4'-P energy: -96.761 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -106.278 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -138.624 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1490.379277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.379277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.613576 (E_RNA) where: Base-Base interactions energy: -1034.367 where: short stacking energy: -441.818 Base-Backbone interact. energy: -2.082 local terms energy: -455.164971 where: bonds (distance) C4'-P energy: -89.728 bonds (distance) P-C4' energy: -83.575 flat angles C4'-P-C4' energy: -106.025 flat angles P-C4'-P energy: -60.598 tors. eta vs tors. theta energy: -115.238 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1406.379170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.379170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.203158 (E_RNA) where: Base-Base interactions energy: -964.058 where: short stacking energy: -410.583 Base-Backbone interact. energy: -2.319 local terms energy: -441.826802 where: bonds (distance) C4'-P energy: -78.853 bonds (distance) P-C4' energy: -79.155 flat angles C4'-P-C4' energy: -103.086 flat angles P-C4'-P energy: -60.728 tors. eta vs tors. theta energy: -120.004 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1323.460855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.460855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.679068 (E_RNA) where: Base-Base interactions energy: -917.534 where: short stacking energy: -405.717 Base-Backbone interact. energy: 1.271 local terms energy: -408.416082 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1268.713236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.713236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.531890 (E_RNA) where: Base-Base interactions energy: -857.293 where: short stacking energy: -377.778 Base-Backbone interact. energy: 1.024 local terms energy: -414.262597 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -97.732 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -92.294 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1206.432981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.432981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.568838 (E_RNA) where: Base-Base interactions energy: -827.251 where: short stacking energy: -356.755 Base-Backbone interact. energy: -0.189 local terms energy: -382.129555 where: bonds (distance) C4'-P energy: -72.210 bonds (distance) P-C4' energy: -85.136 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -94.705 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1251.484559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.484559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.430184 (E_RNA) where: Base-Base interactions energy: -858.424 where: short stacking energy: -368.108 Base-Backbone interact. energy: -2.313 local terms energy: -393.693536 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -79.040 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -110.345 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1116.581462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.581462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.679526 (E_RNA) where: Base-Base interactions energy: -759.181 where: short stacking energy: -318.369 Base-Backbone interact. energy: -1.558 local terms energy: -359.940275 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -77.684 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1064.543980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.543980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.039831 (E_RNA) where: Base-Base interactions energy: -732.758 where: short stacking energy: -294.471 Base-Backbone interact. energy: 1.063 local terms energy: -339.344768 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1606.591911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.591911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.655857 (E_RNA) where: Base-Base interactions energy: -1115.543 where: short stacking energy: -494.124 Base-Backbone interact. energy: -1.137 local terms energy: -490.976091 where: bonds (distance) C4'-P energy: -85.563 bonds (distance) P-C4' energy: -93.222 flat angles C4'-P-C4' energy: -99.528 flat angles P-C4'-P energy: -72.496 tors. eta vs tors. theta energy: -140.168 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1587.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.996303 (E_RNA) where: Base-Base interactions energy: -1105.442 where: short stacking energy: -495.379 Base-Backbone interact. energy: -0.962 local terms energy: -483.591999 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -96.798 flat angles C4'-P-C4' energy: -106.081 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -139.041 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1491.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.411182 (E_RNA) where: Base-Base interactions energy: -1035.841 where: short stacking energy: -437.998 Base-Backbone interact. energy: 1.921 local terms energy: -458.490392 where: bonds (distance) C4'-P energy: -85.656 bonds (distance) P-C4' energy: -87.349 flat angles C4'-P-C4' energy: -96.503 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -129.854 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1426.336815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.336815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.714030 (E_RNA) where: Base-Base interactions energy: -972.215 where: short stacking energy: -411.320 Base-Backbone interact. energy: -2.512 local terms energy: -452.987071 where: bonds (distance) C4'-P energy: -85.241 bonds (distance) P-C4' energy: -94.289 flat angles C4'-P-C4' energy: -105.615 flat angles P-C4'-P energy: -61.681 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1381.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.641136 (E_RNA) where: Base-Base interactions energy: -952.922 where: short stacking energy: -399.231 Base-Backbone interact. energy: -2.261 local terms energy: -427.458439 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -74.526 flat angles C4'-P-C4' energy: -86.035 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -127.548 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1268.555001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.555001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.021817 (E_RNA) where: Base-Base interactions energy: -866.825 where: short stacking energy: -384.228 Base-Backbone interact. energy: 1.384 local terms energy: -404.580023 where: bonds (distance) C4'-P energy: -79.540 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -93.310 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1212.259962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.259962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.358782 (E_RNA) where: Base-Base interactions energy: -829.400 where: short stacking energy: -348.783 Base-Backbone interact. energy: -1.167 local terms energy: -383.791661 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -88.536 flat angles C4'-P-C4' energy: -84.988 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1187.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.026752 (E_RNA) where: Base-Base interactions energy: -807.979 where: short stacking energy: -352.179 Base-Backbone interact. energy: 3.051 local terms energy: -385.098554 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -76.592 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -94.745 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1132.655056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.655056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.471642 (E_RNA) where: Base-Base interactions energy: -760.105 where: short stacking energy: -332.703 Base-Backbone interact. energy: 0.889 local terms energy: -374.256439 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -78.509 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1065.616634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.616634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.804325 (E_RNA) where: Base-Base interactions energy: -736.264 where: short stacking energy: -292.445 Base-Backbone interact. energy: -2.450 local terms energy: -329.090507 where: bonds (distance) C4'-P energy: -81.733 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1627.980725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.980725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.235931 (E_RNA) where: Base-Base interactions energy: -1115.816 where: short stacking energy: -465.505 Base-Backbone interact. energy: -0.833 local terms energy: -511.587412 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -88.287 flat angles C4'-P-C4' energy: -104.158 flat angles P-C4'-P energy: -77.670 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1564.262012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.262012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.487527 (E_RNA) where: Base-Base interactions energy: -1094.988 where: short stacking energy: -478.263 Base-Backbone interact. energy: 0.136 local terms energy: -471.635561 where: bonds (distance) C4'-P energy: -92.490 bonds (distance) P-C4' energy: -85.661 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -131.711 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1500.779556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.779556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.706779 (E_RNA) where: Base-Base interactions energy: -1037.394 where: short stacking energy: -437.561 Base-Backbone interact. energy: -0.468 local terms energy: -464.844810 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -91.905 flat angles C4'-P-C4' energy: -97.564 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -129.220 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1414.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.080392 (E_RNA) where: Base-Base interactions energy: -986.615 where: short stacking energy: -432.734 Base-Backbone interact. energy: -2.038 local terms energy: -429.427270 where: bonds (distance) C4'-P energy: -83.048 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1374.516152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.516152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.536874 (E_RNA) where: Base-Base interactions energy: -944.641 where: short stacking energy: -409.601 Base-Backbone interact. energy: 0.922 local terms energy: -432.818043 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -77.697 flat angles C4'-P-C4' energy: -96.313 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -115.492 Dist. restrs. and SS energy: 2.021 (S_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: 188 Temperature: 1.150000 Total energy: -1285.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.534675 (E_RNA) where: Base-Base interactions energy: -878.628 where: short stacking energy: -377.533 Base-Backbone interact. energy: -2.709 local terms energy: -407.197400 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -71.073 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1250.909393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.909393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.397436 (E_RNA) where: Base-Base interactions energy: -863.848 where: short stacking energy: -380.957 Base-Backbone interact. energy: -0.689 local terms energy: -387.860690 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1142.834151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.834151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.363497 (E_RNA) where: Base-Base interactions energy: -784.235 where: short stacking energy: -339.546 Base-Backbone interact. energy: 0.538 local terms energy: -360.666019 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -89.459 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1160.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.573489 (E_RNA) where: Base-Base interactions energy: -805.020 where: short stacking energy: -312.258 Base-Backbone interact. energy: -0.856 local terms energy: -355.697317 where: bonds (distance) C4'-P energy: -78.893 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -80.705 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1074.214694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.214694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.039542 (E_RNA) where: Base-Base interactions energy: -747.983 where: short stacking energy: -285.507 Base-Backbone interact. energy: 1.164 local terms energy: -330.220139 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -78.963 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1624.833601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.833601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.996402 (E_RNA) where: Base-Base interactions energy: -1119.339 where: short stacking energy: -482.624 Base-Backbone interact. energy: -1.237 local terms energy: -505.420449 where: bonds (distance) C4'-P energy: -95.685 bonds (distance) P-C4' energy: -93.020 flat angles C4'-P-C4' energy: -104.557 flat angles P-C4'-P energy: -71.668 tors. eta vs tors. theta energy: -140.490 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1552.334900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.334900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.707995 (E_RNA) where: Base-Base interactions energy: -1068.509 where: short stacking energy: -455.787 Base-Backbone interact. energy: -0.900 local terms energy: -485.299176 where: bonds (distance) C4'-P energy: -86.407 bonds (distance) P-C4' energy: -95.792 flat angles C4'-P-C4' energy: -102.348 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -133.873 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1473.556337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.556337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.421312 (E_RNA) where: Base-Base interactions energy: -1014.112 where: short stacking energy: -434.521 Base-Backbone interact. energy: -1.513 local terms energy: -458.796027 where: bonds (distance) C4'-P energy: -93.916 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -106.758 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1421.670073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.670073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.575486 (E_RNA) where: Base-Base interactions energy: -984.448 where: short stacking energy: -415.947 Base-Backbone interact. energy: -2.407 local terms energy: -438.721073 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -82.013 flat angles C4'-P-C4' energy: -96.552 flat angles P-C4'-P energy: -65.525 tors. eta vs tors. theta energy: -120.949 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1357.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.998532 (E_RNA) where: Base-Base interactions energy: -921.584 where: short stacking energy: -410.845 Base-Backbone interact. energy: -1.800 local terms energy: -435.614178 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -88.455 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1283.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.480744 (E_RNA) where: Base-Base interactions energy: -865.738 where: short stacking energy: -371.073 Base-Backbone interact. energy: -1.755 local terms energy: -417.987027 where: bonds (distance) C4'-P energy: -96.258 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1252.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.840624 (E_RNA) where: Base-Base interactions energy: -863.597 where: short stacking energy: -364.991 Base-Backbone interact. energy: -2.447 local terms energy: -390.796784 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -79.115 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1194.869355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.869355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.717524 (E_RNA) where: Base-Base interactions energy: -812.702 where: short stacking energy: -346.867 Base-Backbone interact. energy: -0.931 local terms energy: -383.084700 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -73.283 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1147.008713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.008713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.070205 (E_RNA) where: Base-Base interactions energy: -796.850 where: short stacking energy: -336.994 Base-Backbone interact. energy: 2.949 local terms energy: -355.169254 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1059.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.094511 (E_RNA) where: Base-Base interactions energy: -731.348 where: short stacking energy: -295.398 Base-Backbone interact. energy: -1.290 local terms energy: -328.457342 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1625.699514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.699514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.156208 (E_RNA) where: Base-Base interactions energy: -1119.159 where: short stacking energy: -496.550 Base-Backbone interact. energy: -0.908 local terms energy: -508.089298 where: bonds (distance) C4'-P energy: -84.316 bonds (distance) P-C4' energy: -96.464 flat angles C4'-P-C4' energy: -106.663 flat angles P-C4'-P energy: -81.050 tors. eta vs tors. theta energy: -139.595 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1555.501449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.501449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.126131 (E_RNA) where: Base-Base interactions energy: -1069.406 where: short stacking energy: -475.275 Base-Backbone interact. energy: -2.405 local terms energy: -484.315368 where: bonds (distance) C4'-P energy: -88.423 bonds (distance) P-C4' energy: -87.406 flat angles C4'-P-C4' energy: -98.485 flat angles P-C4'-P energy: -72.048 tors. eta vs tors. theta energy: -137.954 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1471.226469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.226469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.281174 (E_RNA) where: Base-Base interactions energy: -1020.472 where: short stacking energy: -439.528 Base-Backbone interact. energy: -1.242 local terms energy: -450.566882 where: bonds (distance) C4'-P energy: -90.224 bonds (distance) P-C4' energy: -86.339 flat angles C4'-P-C4' energy: -104.011 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -122.815 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1415.701574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.701574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.348905 (E_RNA) where: Base-Base interactions energy: -967.161 where: short stacking energy: -413.242 Base-Backbone interact. energy: -4.310 local terms energy: -444.877638 where: bonds (distance) C4'-P energy: -92.281 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -92.357 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -119.293 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1371.144700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.144700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.117346 (E_RNA) where: Base-Base interactions energy: -914.489 where: short stacking energy: -412.171 Base-Backbone interact. energy: -1.197 local terms energy: -457.431725 where: bonds (distance) C4'-P energy: -96.638 bonds (distance) P-C4' energy: -90.712 flat angles C4'-P-C4' energy: -95.203 flat angles P-C4'-P energy: -62.979 tors. eta vs tors. theta energy: -111.900 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1288.088460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.088460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.605422 (E_RNA) where: Base-Base interactions energy: -864.334 where: short stacking energy: -370.688 Base-Backbone interact. energy: 2.278 local terms energy: -427.548763 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -90.393 flat angles P-C4'-P energy: -69.981 tors. eta vs tors. theta energy: -106.201 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1222.096221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.096221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.730229 (E_RNA) where: Base-Base interactions energy: -817.659 where: short stacking energy: -354.463 Base-Backbone interact. energy: -1.811 local terms energy: -403.260092 where: bonds (distance) C4'-P energy: -71.787 bonds (distance) P-C4' energy: -79.877 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -66.752 tors. eta vs tors. theta energy: -98.907 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1212.324094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.324094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.102934 (E_RNA) where: Base-Base interactions energy: -838.886 where: short stacking energy: -364.373 Base-Backbone interact. energy: -2.324 local terms energy: -373.892398 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -90.856 Dist. restrs. and SS energy: 2.779 (S_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: 190 Temperature: 1.300000 Total energy: -1151.746897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.746897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.689269 (E_RNA) where: Base-Base interactions energy: -794.345 where: short stacking energy: -344.528 Base-Backbone interact. energy: 2.982 local terms energy: -362.325436 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -87.692 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1046.032911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.032911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.475071 (E_RNA) where: Base-Base interactions energy: -723.813 where: short stacking energy: -268.491 Base-Backbone interact. energy: -0.996 local terms energy: -328.666548 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -71.282 flat angles C4'-P-C4' energy: -87.254 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1608.906723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.906723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.626202 (E_RNA) where: Base-Base interactions energy: -1119.767 where: short stacking energy: -468.951 Base-Backbone interact. energy: -0.953 local terms energy: -489.906283 where: bonds (distance) C4'-P energy: -90.661 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -107.263 flat angles P-C4'-P energy: -73.051 tors. eta vs tors. theta energy: -134.042 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1521.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.055304 (E_RNA) where: Base-Base interactions energy: -1042.615 where: short stacking energy: -448.068 Base-Backbone interact. energy: -2.872 local terms energy: -477.567460 where: bonds (distance) C4'-P energy: -86.753 bonds (distance) P-C4' energy: -89.697 flat angles C4'-P-C4' energy: -103.999 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -138.085 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1527.964785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.964785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.614624 (E_RNA) where: Base-Base interactions energy: -1050.959 where: short stacking energy: -444.898 Base-Backbone interact. energy: -1.422 local terms energy: -476.233642 where: bonds (distance) C4'-P energy: -92.599 bonds (distance) P-C4' energy: -93.166 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -123.376 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1400.212782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.459236 (E_RNA) where: Base-Base interactions energy: -941.715 where: short stacking energy: -395.681 Base-Backbone interact. energy: -0.576 local terms energy: -460.167698 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -89.113 flat angles C4'-P-C4' energy: -94.139 flat angles P-C4'-P energy: -72.987 tors. eta vs tors. theta energy: -129.505 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1397.847278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.847278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.506047 (E_RNA) where: Base-Base interactions energy: -952.467 where: short stacking energy: -424.938 Base-Backbone interact. energy: 0.289 local terms energy: -447.327985 where: bonds (distance) C4'-P energy: -81.805 bonds (distance) P-C4' energy: -84.505 flat angles C4'-P-C4' energy: -92.123 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -119.811 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1317.505214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.505214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.574865 (E_RNA) where: Base-Base interactions energy: -897.021 where: short stacking energy: -389.413 Base-Backbone interact. energy: -1.481 local terms energy: -421.072793 where: bonds (distance) C4'-P energy: -92.024 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -90.474 flat angles P-C4'-P energy: -61.776 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1209.559891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.559891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.500398 (E_RNA) where: Base-Base interactions energy: -829.256 where: short stacking energy: -360.395 Base-Backbone interact. energy: -0.663 local terms energy: -381.581397 where: bonds (distance) C4'-P energy: -78.308 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -86.514 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -87.780 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1190.130763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.130763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.470523 (E_RNA) where: Base-Base interactions energy: -809.853 where: short stacking energy: -332.463 Base-Backbone interact. energy: 0.150 local terms energy: -382.766925 where: bonds (distance) C4'-P energy: -86.732 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -91.960 flat angles P-C4'-P energy: -59.212 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1127.743990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.743990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.320209 (E_RNA) where: Base-Base interactions energy: -779.159 where: short stacking energy: -336.897 Base-Backbone interact. energy: 1.790 local terms energy: -351.952145 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1076.673466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.673466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.443844 (E_RNA) where: Base-Base interactions energy: -731.186 where: short stacking energy: -303.935 Base-Backbone interact. energy: -0.564 local terms energy: -346.693540 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1602.390868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.390868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.782887 (E_RNA) where: Base-Base interactions energy: -1099.896 where: short stacking energy: -468.194 Base-Backbone interact. energy: -0.836 local terms energy: -503.051079 where: bonds (distance) C4'-P energy: -97.579 bonds (distance) P-C4' energy: -93.108 flat angles C4'-P-C4' energy: -105.983 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -140.429 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1526.016114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.016114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.036623 (E_RNA) where: Base-Base interactions energy: -1064.817 where: short stacking energy: -454.316 Base-Backbone interact. energy: -1.643 local terms energy: -461.576964 where: bonds (distance) C4'-P energy: -93.654 bonds (distance) P-C4' energy: -87.175 flat angles C4'-P-C4' energy: -101.071 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -117.720 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1504.198994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.198994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.534752 (E_RNA) where: Base-Base interactions energy: -1043.624 where: short stacking energy: -442.112 Base-Backbone interact. energy: -0.404 local terms energy: -461.506527 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -75.640 flat angles C4'-P-C4' energy: -97.495 flat angles P-C4'-P energy: -81.987 tors. eta vs tors. theta energy: -125.464 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1424.207896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.207896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.177296 (E_RNA) where: Base-Base interactions energy: -981.261 where: short stacking energy: -428.733 Base-Backbone interact. energy: 0.514 local terms energy: -445.430044 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -88.291 flat angles C4'-P-C4' energy: -94.260 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -123.407 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1398.187432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.187432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.414159 (E_RNA) where: Base-Base interactions energy: -957.857 where: short stacking energy: -423.790 Base-Backbone interact. energy: -1.886 local terms energy: -441.671384 where: bonds (distance) C4'-P energy: -81.835 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -61.942 tors. eta vs tors. theta energy: -114.146 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1287.849362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.849362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.878920 (E_RNA) where: Base-Base interactions energy: -893.279 where: short stacking energy: -400.899 Base-Backbone interact. energy: -2.578 local terms energy: -394.022060 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -85.589 flat angles C4'-P-C4' energy: -89.199 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -100.309 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1237.574148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.279503 (E_RNA) where: Base-Base interactions energy: -862.539 where: short stacking energy: -358.506 Base-Backbone interact. energy: -3.062 local terms energy: -374.678732 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -84.721 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -99.651 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1154.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.902026 (E_RNA) where: Base-Base interactions energy: -819.937 where: short stacking energy: -330.698 Base-Backbone interact. energy: 0.439 local terms energy: -336.403798 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1112.011086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.011086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.804069 (E_RNA) where: Base-Base interactions energy: -749.286 where: short stacking energy: -318.810 Base-Backbone interact. energy: -3.124 local terms energy: -360.394630 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1066.014880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.577825 (E_RNA) where: Base-Base interactions energy: -743.222 where: short stacking energy: -319.658 Base-Backbone interact. energy: -0.341 local terms energy: -324.014604 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1629.429615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.429615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.246078 (E_RNA) where: Base-Base interactions energy: -1123.622 where: short stacking energy: -504.230 Base-Backbone interact. energy: 0.034 local terms energy: -509.658489 where: bonds (distance) C4'-P energy: -90.944 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -93.860 flat angles P-C4'-P energy: -75.415 tors. eta vs tors. theta energy: -151.751 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1563.828230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.828230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.424064 (E_RNA) where: Base-Base interactions energy: -1063.057 where: short stacking energy: -482.832 Base-Backbone interact. energy: -2.198 local terms energy: -501.168855 where: bonds (distance) C4'-P energy: -88.621 bonds (distance) P-C4' energy: -88.796 flat angles C4'-P-C4' energy: -109.049 flat angles P-C4'-P energy: -81.017 tors. eta vs tors. theta energy: -133.685 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1473.341952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.341952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.833363 (E_RNA) where: Base-Base interactions energy: -1032.912 where: short stacking energy: -444.872 Base-Backbone interact. energy: 0.388 local terms energy: -443.309655 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -102.040 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -118.787 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1411.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.676566 (E_RNA) where: Base-Base interactions energy: -983.538 where: short stacking energy: -440.433 Base-Backbone interact. energy: -2.275 local terms energy: -427.863464 where: bonds (distance) C4'-P energy: -80.030 bonds (distance) P-C4' energy: -86.155 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -120.869 Dist. restrs. and SS energy: 2.554 (S_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: 193 Temperature: 1.100000 Total energy: -1360.768480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.768480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.333008 (E_RNA) where: Base-Base interactions energy: -921.508 where: short stacking energy: -406.257 Base-Backbone interact. energy: -1.378 local terms energy: -439.447510 where: bonds (distance) C4'-P energy: -88.416 bonds (distance) P-C4' energy: -91.154 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -111.487 Dist. restrs. and SS energy: 1.565 (S_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: 193 Temperature: 1.150000 Total energy: -1254.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.854863 (E_RNA) where: Base-Base interactions energy: -862.149 where: short stacking energy: -363.209 Base-Backbone interact. energy: -1.786 local terms energy: -391.919316 where: bonds (distance) C4'-P energy: -85.663 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -82.366 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1257.573754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.573754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.282416 (E_RNA) where: Base-Base interactions energy: -838.525 where: short stacking energy: -376.323 Base-Backbone interact. energy: 4.575 local terms energy: -424.331654 where: bonds (distance) C4'-P energy: -86.380 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -91.914 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -107.614 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1214.268090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.268090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.835291 (E_RNA) where: Base-Base interactions energy: -839.084 where: short stacking energy: -364.722 Base-Backbone interact. energy: -2.433 local terms energy: -374.317662 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -89.874 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1096.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.471366 (E_RNA) where: Base-Base interactions energy: -740.170 where: short stacking energy: -308.188 Base-Backbone interact. energy: -0.684 local terms energy: -356.617430 where: bonds (distance) C4'-P energy: -75.503 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -77.197 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1088.471376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.471376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.258805 (E_RNA) where: Base-Base interactions energy: -741.713 where: short stacking energy: -299.270 Base-Backbone interact. energy: -3.007 local terms energy: -348.538924 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1625.942101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.942101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.618766 (E_RNA) where: Base-Base interactions energy: -1120.414 where: short stacking energy: -502.427 Base-Backbone interact. energy: -0.647 local terms energy: -510.557530 where: bonds (distance) C4'-P energy: -94.740 bonds (distance) P-C4' energy: -101.024 flat angles C4'-P-C4' energy: -98.743 flat angles P-C4'-P energy: -69.537 tors. eta vs tors. theta energy: -146.513 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1540.353259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.353259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.088125 (E_RNA) where: Base-Base interactions energy: -1066.434 where: short stacking energy: -481.599 Base-Backbone interact. energy: -1.386 local terms energy: -474.268475 where: bonds (distance) C4'-P energy: -89.810 bonds (distance) P-C4' energy: -81.800 flat angles C4'-P-C4' energy: -107.077 flat angles P-C4'-P energy: -70.798 tors. eta vs tors. theta energy: -124.783 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1473.616575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.616575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.035635 (E_RNA) where: Base-Base interactions energy: -1012.761 where: short stacking energy: -444.187 Base-Backbone interact. energy: -1.515 local terms energy: -460.759205 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -86.259 flat angles C4'-P-C4' energy: -99.016 flat angles P-C4'-P energy: -71.871 tors. eta vs tors. theta energy: -124.615 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1423.647404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.647404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.051979 (E_RNA) where: Base-Base interactions energy: -998.154 where: short stacking energy: -428.722 Base-Backbone interact. energy: -2.524 local terms energy: -424.373868 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -72.437 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -127.510 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1356.733793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.733793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.013589 (E_RNA) where: Base-Base interactions energy: -938.279 where: short stacking energy: -412.695 Base-Backbone interact. energy: 1.773 local terms energy: -421.507754 where: bonds (distance) C4'-P energy: -77.303 bonds (distance) P-C4' energy: -84.301 flat angles C4'-P-C4' energy: -88.870 flat angles P-C4'-P energy: -61.476 tors. eta vs tors. theta energy: -109.558 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1227.674399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.674399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.801781 (E_RNA) where: Base-Base interactions energy: -827.922 where: short stacking energy: -354.476 Base-Backbone interact. energy: -1.417 local terms energy: -400.462036 where: bonds (distance) C4'-P energy: -91.258 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1199.285814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.293924 (E_RNA) where: Base-Base interactions energy: -823.888 where: short stacking energy: -349.007 Base-Backbone interact. energy: 0.953 local terms energy: -378.358711 where: bonds (distance) C4'-P energy: -83.321 bonds (distance) P-C4' energy: -82.111 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1186.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.206371 (E_RNA) where: Base-Base interactions energy: -795.478 where: short stacking energy: -343.488 Base-Backbone interact. energy: 1.087 local terms energy: -395.815472 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -88.114 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1140.042280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.042280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.061748 (E_RNA) where: Base-Base interactions energy: -793.444 where: short stacking energy: -330.731 Base-Backbone interact. energy: 2.740 local terms energy: -350.357535 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -79.082 flat angles C4'-P-C4' energy: -84.730 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1083.422396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.422396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.779768 (E_RNA) where: Base-Base interactions energy: -717.166 where: short stacking energy: -305.017 Base-Backbone interact. energy: -2.107 local terms energy: -366.506519 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -85.283 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1600.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.253969 (E_RNA) where: Base-Base interactions energy: -1101.798 where: short stacking energy: -480.239 Base-Backbone interact. energy: -1.018 local terms energy: -501.438314 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -98.462 flat angles C4'-P-C4' energy: -104.594 flat angles P-C4'-P energy: -70.448 tors. eta vs tors. theta energy: -148.305 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1556.846976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.846976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.557714 (E_RNA) where: Base-Base interactions energy: -1064.840 where: short stacking energy: -469.773 Base-Backbone interact. energy: -0.268 local terms energy: -493.449778 where: bonds (distance) C4'-P energy: -89.223 bonds (distance) P-C4' energy: -88.194 flat angles C4'-P-C4' energy: -102.066 flat angles P-C4'-P energy: -71.774 tors. eta vs tors. theta energy: -142.193 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1477.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.669834 (E_RNA) where: Base-Base interactions energy: -1006.822 where: short stacking energy: -443.643 Base-Backbone interact. energy: -3.587 local terms energy: -469.260331 where: bonds (distance) C4'-P energy: -89.062 bonds (distance) P-C4' energy: -90.728 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -74.477 tors. eta vs tors. theta energy: -127.548 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1477.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.437978 (E_RNA) where: Base-Base interactions energy: -1025.991 where: short stacking energy: -432.956 Base-Backbone interact. energy: -2.462 local terms energy: -450.984157 where: bonds (distance) C4'-P energy: -73.186 bonds (distance) P-C4' energy: -85.890 flat angles C4'-P-C4' energy: -105.007 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -122.466 Dist. restrs. and SS energy: 2.018 (S_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: 195 Temperature: 1.100000 Total energy: -1342.994580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.994580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.878942 (E_RNA) where: Base-Base interactions energy: -932.426 where: short stacking energy: -401.621 Base-Backbone interact. energy: -0.704 local terms energy: -411.749245 where: bonds (distance) C4'-P energy: -75.982 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -99.304 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -99.596 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1231.004332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.004332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.080178 (E_RNA) where: Base-Base interactions energy: -857.725 where: short stacking energy: -372.564 Base-Backbone interact. energy: 0.074 local terms energy: -375.428879 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -82.468 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -94.970 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1215.503962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.503962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.630416 (E_RNA) where: Base-Base interactions energy: -835.675 where: short stacking energy: -353.588 Base-Backbone interact. energy: 0.530 local terms energy: -382.485580 where: bonds (distance) C4'-P energy: -82.646 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1177.971848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.971848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.410344 (E_RNA) where: Base-Base interactions energy: -812.308 where: short stacking energy: -347.972 Base-Backbone interact. energy: 1.905 local terms energy: -369.006920 where: bonds (distance) C4'-P energy: -78.645 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -86.750 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1150.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.393291 (E_RNA) where: Base-Base interactions energy: -795.393 where: short stacking energy: -346.326 Base-Backbone interact. energy: 0.173 local terms energy: -357.173214 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1098.262025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.604404 (E_RNA) where: Base-Base interactions energy: -762.262 where: short stacking energy: -335.027 Base-Backbone interact. energy: 0.945 local terms energy: -339.287540 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -77.808 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1608.280661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.280661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.653337 (E_RNA) where: Base-Base interactions energy: -1097.957 where: short stacking energy: -492.060 Base-Backbone interact. energy: -0.197 local terms energy: -511.499388 where: bonds (distance) C4'-P energy: -94.059 bonds (distance) P-C4' energy: -91.442 flat angles C4'-P-C4' energy: -114.166 flat angles P-C4'-P energy: -61.620 tors. eta vs tors. theta energy: -150.213 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1545.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.903996 (E_RNA) where: Base-Base interactions energy: -1058.378 where: short stacking energy: -471.661 Base-Backbone interact. energy: -0.568 local terms energy: -487.958460 where: bonds (distance) C4'-P energy: -89.725 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -106.310 flat angles P-C4'-P energy: -65.264 tors. eta vs tors. theta energy: -143.561 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1502.370083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.370083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.503565 (E_RNA) where: Base-Base interactions energy: -1066.109 where: short stacking energy: -443.479 Base-Backbone interact. energy: -2.708 local terms energy: -434.685876 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -89.951 flat angles C4'-P-C4' energy: -92.744 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -120.723 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1479.449509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.449509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.311369 (E_RNA) where: Base-Base interactions energy: -999.729 where: short stacking energy: -442.255 Base-Backbone interact. energy: -2.098 local terms energy: -478.483866 where: bonds (distance) C4'-P energy: -88.701 bonds (distance) P-C4' energy: -86.130 flat angles C4'-P-C4' energy: -101.900 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -126.891 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1388.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.242646 (E_RNA) where: Base-Base interactions energy: -954.968 where: short stacking energy: -423.432 Base-Backbone interact. energy: -0.940 local terms energy: -434.334336 where: bonds (distance) C4'-P energy: -81.822 bonds (distance) P-C4' energy: -75.812 flat angles C4'-P-C4' energy: -87.081 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -122.797 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1275.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.041073 (E_RNA) where: Base-Base interactions energy: -876.845 where: short stacking energy: -377.542 Base-Backbone interact. energy: -1.932 local terms energy: -398.264240 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -96.004 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1193.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.730446 (E_RNA) where: Base-Base interactions energy: -807.768 where: short stacking energy: -360.385 Base-Backbone interact. energy: 0.833 local terms energy: -390.795304 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -91.931 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1191.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.423326 (E_RNA) where: Base-Base interactions energy: -831.343 where: short stacking energy: -332.423 Base-Backbone interact. energy: -2.479 local terms energy: -359.601798 where: bonds (distance) C4'-P energy: -70.498 bonds (distance) P-C4' energy: -78.238 flat angles C4'-P-C4' energy: -81.510 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1155.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.211204 (E_RNA) where: Base-Base interactions energy: -800.678 where: short stacking energy: -340.334 Base-Backbone interact. energy: 1.975 local terms energy: -358.507843 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1088.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.046755 (E_RNA) where: Base-Base interactions energy: -746.794 where: short stacking energy: -315.114 Base-Backbone interact. energy: 0.039 local terms energy: -345.291976 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -68.823 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1623.922849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.922849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.831042 (E_RNA) where: Base-Base interactions energy: -1123.158 where: short stacking energy: -503.102 Base-Backbone interact. energy: -0.024 local terms energy: -501.649277 where: bonds (distance) C4'-P energy: -89.542 bonds (distance) P-C4' energy: -94.449 flat angles C4'-P-C4' energy: -96.857 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -149.681 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1534.717788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.717788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.145185 (E_RNA) where: Base-Base interactions energy: -1055.918 where: short stacking energy: -443.963 Base-Backbone interact. energy: -2.462 local terms energy: -477.765619 where: bonds (distance) C4'-P energy: -81.154 bonds (distance) P-C4' energy: -91.536 flat angles C4'-P-C4' energy: -101.848 flat angles P-C4'-P energy: -72.588 tors. eta vs tors. theta energy: -130.639 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1506.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.331092 (E_RNA) where: Base-Base interactions energy: -1051.921 where: short stacking energy: -461.778 Base-Backbone interact. energy: 1.909 local terms energy: -459.319774 where: bonds (distance) C4'-P energy: -84.431 bonds (distance) P-C4' energy: -82.661 flat angles C4'-P-C4' energy: -103.027 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -126.453 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1451.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.092272 (E_RNA) where: Base-Base interactions energy: -992.474 where: short stacking energy: -439.754 Base-Backbone interact. energy: -1.562 local terms energy: -459.055533 where: bonds (distance) C4'-P energy: -87.083 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -96.350 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: -124.571 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1353.509360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.509360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.658218 (E_RNA) where: Base-Base interactions energy: -913.967 where: short stacking energy: -400.588 Base-Backbone interact. energy: -2.194 local terms energy: -438.497493 where: bonds (distance) C4'-P energy: -75.889 bonds (distance) P-C4' energy: -91.954 flat angles C4'-P-C4' energy: -97.827 flat angles P-C4'-P energy: -57.778 tors. eta vs tors. theta energy: -115.049 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1238.357450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.357450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.726824 (E_RNA) where: Base-Base interactions energy: -827.655 where: short stacking energy: -369.079 Base-Backbone interact. energy: 2.437 local terms energy: -414.509012 where: bonds (distance) C4'-P energy: -79.236 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -91.361 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -96.852 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1226.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.908903 (E_RNA) where: Base-Base interactions energy: -840.205 where: short stacking energy: -355.061 Base-Backbone interact. energy: -3.911 local terms energy: -382.792930 where: bonds (distance) C4'-P energy: -82.065 bonds (distance) P-C4' energy: -93.858 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1235.159612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.159612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.504267 (E_RNA) where: Base-Base interactions energy: -854.739 where: short stacking energy: -354.218 Base-Backbone interact. energy: -1.138 local terms energy: -383.627017 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -78.493 flat angles C4'-P-C4' energy: -83.525 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -92.417 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1130.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.990398 (E_RNA) where: Base-Base interactions energy: -783.470 where: short stacking energy: -321.094 Base-Backbone interact. energy: -1.625 local terms energy: -347.895735 where: bonds (distance) C4'-P energy: -75.432 bonds (distance) P-C4' energy: -70.245 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1071.159552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.159552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.269066 (E_RNA) where: Base-Base interactions energy: -729.049 where: short stacking energy: -317.613 Base-Backbone interact. energy: 4.109 local terms energy: -350.328994 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -80.646 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1622.597812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.597812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.701318 (E_RNA) where: Base-Base interactions energy: -1120.320 where: short stacking energy: -486.552 Base-Backbone interact. energy: -1.162 local terms energy: -503.219348 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -90.031 flat angles C4'-P-C4' energy: -111.027 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -146.683 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1549.571343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.571343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.859979 (E_RNA) where: Base-Base interactions energy: -1053.299 where: short stacking energy: -456.675 Base-Backbone interact. energy: -2.602 local terms energy: -495.958147 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -103.182 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -135.850 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1500.360675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.360675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.394492 (E_RNA) where: Base-Base interactions energy: -1039.173 where: short stacking energy: -467.497 Base-Backbone interact. energy: -1.100 local terms energy: -462.121036 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -88.494 flat angles C4'-P-C4' energy: -105.013 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -133.169 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1432.506393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.506393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.318225 (E_RNA) where: Base-Base interactions energy: -1006.264 where: short stacking energy: -444.664 Base-Backbone interact. energy: -0.779 local terms energy: -427.275327 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -127.344 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1370.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.299915 (E_RNA) where: Base-Base interactions energy: -931.728 where: short stacking energy: -399.412 Base-Backbone interact. energy: -2.237 local terms energy: -438.334883 where: bonds (distance) C4'-P energy: -78.797 bonds (distance) P-C4' energy: -87.662 flat angles C4'-P-C4' energy: -88.255 flat angles P-C4'-P energy: -68.722 tors. eta vs tors. theta energy: -114.899 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1210.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.548728 (E_RNA) where: Base-Base interactions energy: -832.449 where: short stacking energy: -355.320 Base-Backbone interact. energy: 0.064 local terms energy: -379.163726 where: bonds (distance) C4'-P energy: -77.842 bonds (distance) P-C4' energy: -87.469 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1285.865631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.865631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.104351 (E_RNA) where: Base-Base interactions energy: -873.618 where: short stacking energy: -376.625 Base-Backbone interact. energy: -1.297 local terms energy: -412.189801 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -97.023 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -106.224 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1187.837587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.837587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.646421 (E_RNA) where: Base-Base interactions energy: -822.241 where: short stacking energy: -343.589 Base-Backbone interact. energy: 1.544 local terms energy: -368.948749 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -78.033 flat angles C4'-P-C4' energy: -87.001 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -84.000 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1126.104642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.104642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.872581 (E_RNA) where: Base-Base interactions energy: -782.382 where: short stacking energy: -311.816 Base-Backbone interact. energy: 0.159 local terms energy: -344.649990 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1104.592267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.592267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.453651 (E_RNA) where: Base-Base interactions energy: -752.362 where: short stacking energy: -320.947 Base-Backbone interact. energy: -0.095 local terms energy: -354.997134 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -75.447 flat angles C4'-P-C4' energy: -88.867 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1622.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.264103 (E_RNA) where: Base-Base interactions energy: -1118.323 where: short stacking energy: -490.476 Base-Backbone interact. energy: -1.694 local terms energy: -505.247606 where: bonds (distance) C4'-P energy: -89.240 bonds (distance) P-C4' energy: -94.438 flat angles C4'-P-C4' energy: -104.756 flat angles P-C4'-P energy: -74.875 tors. eta vs tors. theta energy: -141.939 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1541.203593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.203593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.465681 (E_RNA) where: Base-Base interactions energy: -1077.270 where: short stacking energy: -472.383 Base-Backbone interact. energy: 0.768 local terms energy: -467.964540 where: bonds (distance) C4'-P energy: -79.202 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -103.857 flat angles P-C4'-P energy: -67.077 tors. eta vs tors. theta energy: -125.301 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1480.283181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.283181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.421155 (E_RNA) where: Base-Base interactions energy: -1019.575 where: short stacking energy: -449.294 Base-Backbone interact. energy: -2.630 local terms energy: -460.216565 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -99.894 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -138.083 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1393.847225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.847225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.328637 (E_RNA) where: Base-Base interactions energy: -952.832 where: short stacking energy: -417.454 Base-Backbone interact. energy: -1.228 local terms energy: -442.268738 where: bonds (distance) C4'-P energy: -84.417 bonds (distance) P-C4' energy: -82.893 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -121.730 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1425.226212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.226212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.179607 (E_RNA) where: Base-Base interactions energy: -1003.772 where: short stacking energy: -420.400 Base-Backbone interact. energy: -1.063 local terms energy: -421.345502 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -84.395 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -108.413 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1317.119683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.119683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.066915 (E_RNA) where: Base-Base interactions energy: -895.202 where: short stacking energy: -397.537 Base-Backbone interact. energy: -0.102 local terms energy: -423.762951 where: bonds (distance) C4'-P energy: -71.853 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -99.851 flat angles P-C4'-P energy: -68.467 tors. eta vs tors. theta energy: -115.975 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. 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: -1199.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.187457 (E_RNA) where: Base-Base interactions energy: -814.867 where: short stacking energy: -348.214 Base-Backbone interact. energy: -0.271 local terms energy: -387.049684 where: bonds (distance) C4'-P energy: -87.602 bonds (distance) P-C4' energy: -90.029 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1170.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.051600 (E_RNA) where: Base-Base interactions energy: -821.156 where: short stacking energy: -352.887 Base-Backbone interact. energy: 0.036 local terms energy: -352.930748 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1163.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.253912 (E_RNA) where: Base-Base interactions energy: -793.725 where: short stacking energy: -330.811 Base-Backbone interact. energy: 3.431 local terms energy: -373.959688 where: bonds (distance) C4'-P energy: -80.499 bonds (distance) P-C4' energy: -85.717 flat angles C4'-P-C4' energy: -78.858 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1117.852748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.852748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.904825 (E_RNA) where: Base-Base interactions energy: -752.982 where: short stacking energy: -334.938 Base-Backbone interact. energy: 6.145 local terms energy: -374.067716 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -88.760 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1586.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.091299 (E_RNA) where: Base-Base interactions energy: -1100.269 where: short stacking energy: -463.753 Base-Backbone interact. energy: -2.522 local terms energy: -485.300578 where: bonds (distance) C4'-P energy: -98.355 bonds (distance) P-C4' energy: -86.641 flat angles C4'-P-C4' energy: -98.717 flat angles P-C4'-P energy: -69.016 tors. eta vs tors. theta energy: -132.572 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1572.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.350236 (E_RNA) where: Base-Base interactions energy: -1084.477 where: short stacking energy: -484.158 Base-Backbone interact. energy: -0.803 local terms energy: -489.069757 where: bonds (distance) C4'-P energy: -93.525 bonds (distance) P-C4' energy: -88.287 flat angles C4'-P-C4' energy: -106.210 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -142.887 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1493.309824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.309824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.488914 (E_RNA) where: Base-Base interactions energy: -1006.842 where: short stacking energy: -418.641 Base-Backbone interact. energy: -0.545 local terms energy: -487.101202 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -88.259 flat angles C4'-P-C4' energy: -99.698 flat angles P-C4'-P energy: -81.621 tors. eta vs tors. theta energy: -122.734 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1428.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.286471 (E_RNA) where: Base-Base interactions energy: -984.363 where: short stacking energy: -432.993 Base-Backbone interact. energy: -0.782 local terms energy: -444.141352 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -101.318 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -117.273 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1356.267768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.267768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.047210 (E_RNA) where: Base-Base interactions energy: -925.514 where: short stacking energy: -410.013 Base-Backbone interact. energy: -0.124 local terms energy: -432.408876 where: bonds (distance) C4'-P energy: -76.630 bonds (distance) P-C4' energy: -82.571 flat angles C4'-P-C4' energy: -103.476 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -107.654 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1266.644337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.593808 (E_RNA) where: Base-Base interactions energy: -859.706 where: short stacking energy: -382.659 Base-Backbone interact. energy: -0.055 local terms energy: -408.832611 where: bonds (distance) C4'-P energy: -71.605 bonds (distance) P-C4' energy: -90.212 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1207.861301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.861301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.345364 (E_RNA) where: Base-Base interactions energy: -830.896 where: short stacking energy: -347.064 Base-Backbone interact. energy: -1.931 local terms energy: -376.518989 where: bonds (distance) C4'-P energy: -75.214 bonds (distance) P-C4' energy: -72.108 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1166.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.950790 (E_RNA) where: Base-Base interactions energy: -815.552 where: short stacking energy: -339.021 Base-Backbone interact. energy: -1.707 local terms energy: -354.691277 where: bonds (distance) C4'-P energy: -80.821 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1150.614479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.847764 (E_RNA) where: Base-Base interactions energy: -787.252 where: short stacking energy: -331.798 Base-Backbone interact. energy: -1.121 local terms energy: -363.474335 where: bonds (distance) C4'-P energy: -81.350 bonds (distance) P-C4' energy: -73.995 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -83.420 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1106.109628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.109628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.415863 (E_RNA) where: Base-Base interactions energy: -767.265 where: short stacking energy: -316.004 Base-Backbone interact. energy: -0.405 local terms energy: -341.745577 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1604.076664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.076664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.150349 (E_RNA) where: Base-Base interactions energy: -1106.280 where: short stacking energy: -483.070 Base-Backbone interact. energy: -1.932 local terms energy: -498.937733 where: bonds (distance) C4'-P energy: -93.707 bonds (distance) P-C4' energy: -86.137 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -140.566 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1560.688945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.688945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.510877 (E_RNA) where: Base-Base interactions energy: -1056.741 where: short stacking energy: -462.720 Base-Backbone interact. energy: -1.103 local terms energy: -503.666262 where: bonds (distance) C4'-P energy: -82.782 bonds (distance) P-C4' energy: -99.176 flat angles C4'-P-C4' energy: -106.560 flat angles P-C4'-P energy: -71.860 tors. eta vs tors. theta energy: -143.288 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1502.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.446386 (E_RNA) where: Base-Base interactions energy: -1039.638 where: short stacking energy: -454.715 Base-Backbone interact. energy: -0.362 local terms energy: -464.446305 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -88.634 flat angles C4'-P-C4' energy: -92.729 flat angles P-C4'-P energy: -67.471 tors. eta vs tors. theta energy: -129.494 Dist. restrs. and SS energy: 1.969 (S_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: 201 Temperature: 1.050000 Total energy: -1425.728431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.728431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.195269 (E_RNA) where: Base-Base interactions energy: -965.243 where: short stacking energy: -413.871 Base-Backbone interact. energy: -2.678 local terms energy: -461.273944 where: bonds (distance) C4'-P energy: -91.350 bonds (distance) P-C4' energy: -84.404 flat angles C4'-P-C4' energy: -93.443 flat angles P-C4'-P energy: -72.814 tors. eta vs tors. theta energy: -119.263 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1375.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.246782 (E_RNA) where: Base-Base interactions energy: -926.830 where: short stacking energy: -421.416 Base-Backbone interact. energy: -0.816 local terms energy: -450.599998 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -95.617 flat angles C4'-P-C4' energy: -97.293 flat angles P-C4'-P energy: -65.098 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1274.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.538063 (E_RNA) where: Base-Base interactions energy: -853.017 where: short stacking energy: -368.185 Base-Backbone interact. energy: -1.006 local terms energy: -423.514874 where: bonds (distance) C4'-P energy: -89.993 bonds (distance) P-C4' energy: -82.464 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -99.518 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1268.485362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.485362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.001171 (E_RNA) where: Base-Base interactions energy: -856.117 where: short stacking energy: -362.230 Base-Backbone interact. energy: -1.724 local terms energy: -412.160353 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -84.308 flat angles C4'-P-C4' energy: -88.314 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -107.715 Dist. restrs. and SS energy: 1.516 (S_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: 201 Temperature: 1.250000 Total energy: -1170.169514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.169514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.230555 (E_RNA) where: Base-Base interactions energy: -817.297 where: short stacking energy: -360.294 Base-Backbone interact. energy: -0.337 local terms energy: -354.596389 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -91.393 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1138.166922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.970161 (E_RNA) where: Base-Base interactions energy: -756.708 where: short stacking energy: -322.364 Base-Backbone interact. energy: -3.218 local terms energy: -380.043830 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -90.944 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1119.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.250471 (E_RNA) where: Base-Base interactions energy: -763.668 where: short stacking energy: -317.389 Base-Backbone interact. energy: -2.359 local terms energy: -355.223695 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -80.029 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1604.133177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.133177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.059054 (E_RNA) where: Base-Base interactions energy: -1088.398 where: short stacking energy: -492.342 Base-Backbone interact. energy: -0.919 local terms energy: -515.742005 where: bonds (distance) C4'-P energy: -90.114 bonds (distance) P-C4' energy: -99.849 flat angles C4'-P-C4' energy: -111.237 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -146.507 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1570.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.688088 (E_RNA) where: Base-Base interactions energy: -1085.824 where: short stacking energy: -444.340 Base-Backbone interact. energy: -2.128 local terms energy: -484.736749 where: bonds (distance) C4'-P energy: -93.919 bonds (distance) P-C4' energy: -91.971 flat angles C4'-P-C4' energy: -105.126 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1496.956476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.956476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.905462 (E_RNA) where: Base-Base interactions energy: -1042.653 where: short stacking energy: -450.602 Base-Backbone interact. energy: -1.241 local terms energy: -455.011132 where: bonds (distance) C4'-P energy: -94.802 bonds (distance) P-C4' energy: -77.701 flat angles C4'-P-C4' energy: -96.599 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -123.271 Dist. restrs. and SS energy: 1.949 (S_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: 202 Temperature: 1.050000 Total energy: -1422.014758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.014758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.939689 (E_RNA) where: Base-Base interactions energy: -976.186 where: short stacking energy: -431.459 Base-Backbone interact. energy: -2.246 local terms energy: -446.507765 where: bonds (distance) C4'-P energy: -78.648 bonds (distance) P-C4' energy: -86.764 flat angles C4'-P-C4' energy: -90.031 flat angles P-C4'-P energy: -65.997 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1377.617706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.617706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.642025 (E_RNA) where: Base-Base interactions energy: -940.445 where: short stacking energy: -402.893 Base-Backbone interact. energy: 0.326 local terms energy: -440.523295 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -102.756 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -116.467 Dist. restrs. and SS energy: 3.024 (S_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: -1259.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.776387 (E_RNA) where: Base-Base interactions energy: -842.815 where: short stacking energy: -358.284 Base-Backbone interact. energy: -3.038 local terms energy: -415.924265 where: bonds (distance) C4'-P energy: -82.173 bonds (distance) P-C4' energy: -91.508 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -59.331 tors. eta vs tors. theta energy: -100.742 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1235.806110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.806110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.986208 (E_RNA) where: Base-Base interactions energy: -843.624 where: short stacking energy: -341.835 Base-Backbone interact. energy: -1.480 local terms energy: -391.882054 where: bonds (distance) C4'-P energy: -75.292 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -89.585 flat angles P-C4'-P energy: -63.035 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1167.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.762829 (E_RNA) where: Base-Base interactions energy: -786.829 where: short stacking energy: -331.156 Base-Backbone interact. energy: 0.162 local terms energy: -382.095752 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -86.823 flat angles C4'-P-C4' energy: -86.143 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -83.227 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1137.453504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.453504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.554140 (E_RNA) where: Base-Base interactions energy: -785.466 where: short stacking energy: -328.160 Base-Backbone interact. energy: 0.301 local terms energy: -355.389088 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1118.929497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.246163 (E_RNA) where: Base-Base interactions energy: -773.215 where: short stacking energy: -320.801 Base-Backbone interact. energy: -3.134 local terms energy: -343.897425 where: bonds (distance) C4'-P energy: -74.497 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1578.511900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.511900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.483442 (E_RNA) where: Base-Base interactions energy: -1094.984 where: short stacking energy: -474.144 Base-Backbone interact. energy: 0.009 local terms energy: -484.508459 where: bonds (distance) C4'-P energy: -96.282 bonds (distance) P-C4' energy: -96.892 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -67.535 tors. eta vs tors. theta energy: -134.429 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1553.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.675309 (E_RNA) where: Base-Base interactions energy: -1080.231 where: short stacking energy: -455.841 Base-Backbone interact. energy: -2.379 local terms energy: -473.066167 where: bonds (distance) C4'-P energy: -91.126 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -99.481 flat angles P-C4'-P energy: -69.195 tors. eta vs tors. theta energy: -123.953 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1492.131479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.131479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.352166 (E_RNA) where: Base-Base interactions energy: -1017.795 where: short stacking energy: -456.318 Base-Backbone interact. energy: 0.129 local terms energy: -475.685916 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -88.939 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -133.165 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1411.634577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.634577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.467690 (E_RNA) where: Base-Base interactions energy: -956.620 where: short stacking energy: -402.117 Base-Backbone interact. energy: -0.974 local terms energy: -454.874376 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -106.214 flat angles P-C4'-P energy: -64.127 tors. eta vs tors. theta energy: -121.463 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1380.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.659369 (E_RNA) where: Base-Base interactions energy: -923.314 where: short stacking energy: -408.280 Base-Backbone interact. energy: 0.699 local terms energy: -460.044058 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -77.185 flat angles C4'-P-C4' energy: -103.013 flat angles P-C4'-P energy: -64.497 tors. eta vs tors. theta energy: -117.606 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1250.537889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.537889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.773533 (E_RNA) where: Base-Base interactions energy: -844.318 where: short stacking energy: -358.192 Base-Backbone interact. energy: -0.178 local terms energy: -407.278096 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -101.381 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1217.265928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.265928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.484319 (E_RNA) where: Base-Base interactions energy: -836.050 where: short stacking energy: -348.000 Base-Backbone interact. energy: 1.533 local terms energy: -384.966757 where: bonds (distance) C4'-P energy: -81.314 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -97.864 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1214.536909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.536909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.069683 (E_RNA) where: Base-Base interactions energy: -834.775 where: short stacking energy: -342.389 Base-Backbone interact. energy: 1.071 local terms energy: -382.365691 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -82.814 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1138.725999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.725999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.663417 (E_RNA) where: Base-Base interactions energy: -788.451 where: short stacking energy: -329.722 Base-Backbone interact. energy: 1.307 local terms energy: -353.519286 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -83.586 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1067.268073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.268073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.826315 (E_RNA) where: Base-Base interactions energy: -731.496 where: short stacking energy: -319.112 Base-Backbone interact. energy: 3.285 local terms energy: -341.615087 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1559.906126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.906126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.944939 (E_RNA) where: Base-Base interactions energy: -1076.020 where: short stacking energy: -482.935 Base-Backbone interact. energy: -0.338 local terms energy: -484.586964 where: bonds (distance) C4'-P energy: -85.229 bonds (distance) P-C4' energy: -90.894 flat angles C4'-P-C4' energy: -104.554 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -136.837 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1553.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.082991 (E_RNA) where: Base-Base interactions energy: -1074.329 where: short stacking energy: -448.621 Base-Backbone interact. energy: -3.632 local terms energy: -478.121958 where: bonds (distance) C4'-P energy: -90.234 bonds (distance) P-C4' energy: -94.052 flat angles C4'-P-C4' energy: -99.075 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -134.219 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1512.141140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.141140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.041464 (E_RNA) where: Base-Base interactions energy: -1041.120 where: short stacking energy: -445.843 Base-Backbone interact. energy: -0.605 local terms energy: -472.316731 where: bonds (distance) C4'-P energy: -92.885 bonds (distance) P-C4' energy: -81.378 flat angles C4'-P-C4' energy: -96.613 flat angles P-C4'-P energy: -77.909 tors. eta vs tors. theta energy: -123.532 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1393.512346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.880222 (E_RNA) where: Base-Base interactions energy: -966.270 where: short stacking energy: -443.389 Base-Backbone interact. energy: -1.915 local terms energy: -427.695234 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -84.814 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -123.535 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1387.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.152490 (E_RNA) where: Base-Base interactions energy: -958.286 where: short stacking energy: -431.551 Base-Backbone interact. energy: -1.103 local terms energy: -433.763374 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -87.282 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -126.156 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1268.182344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.182344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.175177 (E_RNA) where: Base-Base interactions energy: -864.408 where: short stacking energy: -374.168 Base-Backbone interact. energy: -0.410 local terms energy: -405.356799 where: bonds (distance) C4'-P energy: -76.598 bonds (distance) P-C4' energy: -84.239 flat angles C4'-P-C4' energy: -91.600 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: 1.993 (S_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: 204 Temperature: 1.200000 Total energy: -1256.759566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.759566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.161788 (E_RNA) where: Base-Base interactions energy: -877.654 where: short stacking energy: -386.763 Base-Backbone interact. energy: -0.712 local terms energy: -379.796026 where: bonds (distance) C4'-P energy: -75.522 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -85.876 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -92.735 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1196.680926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.542039 (E_RNA) where: Base-Base interactions energy: -828.761 where: short stacking energy: -325.430 Base-Backbone interact. energy: -2.902 local terms energy: -369.879470 where: bonds (distance) C4'-P energy: -71.685 bonds (distance) P-C4' energy: -87.231 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1155.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.113583 (E_RNA) where: Base-Base interactions energy: -788.753 where: short stacking energy: -330.613 Base-Backbone interact. energy: 0.712 local terms energy: -370.073267 where: bonds (distance) C4'-P energy: -71.424 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -80.372 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -88.971 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1091.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.785521 (E_RNA) where: Base-Base interactions energy: -780.860 where: short stacking energy: -325.098 Base-Backbone interact. energy: 1.120 local terms energy: -316.046263 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1572.374063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.374063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.705001 (E_RNA) where: Base-Base interactions energy: -1101.149 where: short stacking energy: -497.259 Base-Backbone interact. energy: -0.679 local terms energy: -470.877461 where: bonds (distance) C4'-P energy: -91.945 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -102.761 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -139.891 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1571.964118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.964118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.721356 (E_RNA) where: Base-Base interactions energy: -1111.933 where: short stacking energy: -457.948 Base-Backbone interact. energy: -2.869 local terms energy: -459.918858 where: bonds (distance) C4'-P energy: -88.906 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -108.704 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -122.168 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1519.256311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.256311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.655137 (E_RNA) where: Base-Base interactions energy: -1045.803 where: short stacking energy: -462.054 Base-Backbone interact. energy: -2.298 local terms energy: -473.554063 where: bonds (distance) C4'-P energy: -86.749 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -102.556 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -119.863 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1409.718467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.718467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.041410 (E_RNA) where: Base-Base interactions energy: -957.828 where: short stacking energy: -420.131 Base-Backbone interact. energy: 0.759 local terms energy: -456.972529 where: bonds (distance) C4'-P energy: -87.061 bonds (distance) P-C4' energy: -88.374 flat angles C4'-P-C4' energy: -99.402 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -122.520 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1367.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.526601 (E_RNA) where: Base-Base interactions energy: -911.245 where: short stacking energy: -399.378 Base-Backbone interact. energy: -0.804 local terms energy: -457.477448 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -93.492 flat angles P-C4'-P energy: -66.329 tors. eta vs tors. theta energy: -115.050 Dist. restrs. and SS energy: 2.005 (S_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: -1287.775472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.775472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.962553 (E_RNA) where: Base-Base interactions energy: -872.253 where: short stacking energy: -379.120 Base-Backbone interact. energy: -0.900 local terms energy: -416.809050 where: bonds (distance) C4'-P energy: -88.214 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -95.317 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: 2.187 (S_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: 205 Temperature: 1.200000 Total energy: -1272.516819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.516819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.341194 (E_RNA) where: Base-Base interactions energy: -882.174 where: short stacking energy: -387.786 Base-Backbone interact. energy: -0.511 local terms energy: -390.655660 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -86.336 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1173.202867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.202867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.225709 (E_RNA) where: Base-Base interactions energy: -816.742 where: short stacking energy: -350.418 Base-Backbone interact. energy: -0.684 local terms energy: -356.799856 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -96.100 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1193.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.312780 (E_RNA) where: Base-Base interactions energy: -790.445 where: short stacking energy: -350.444 Base-Backbone interact. energy: -0.617 local terms energy: -404.250180 where: bonds (distance) C4'-P energy: -71.084 bonds (distance) P-C4' energy: -83.613 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -100.603 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1070.589255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.589255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.726483 (E_RNA) where: Base-Base interactions energy: -732.282 where: short stacking energy: -313.459 Base-Backbone interact. energy: -0.266 local terms energy: -343.178988 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1588.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.921062 (E_RNA) where: Base-Base interactions energy: -1095.281 where: short stacking energy: -479.592 Base-Backbone interact. energy: -0.955 local terms energy: -493.684932 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -101.680 flat angles C4'-P-C4' energy: -101.022 flat angles P-C4'-P energy: -66.567 tors. eta vs tors. theta energy: -137.174 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1558.505100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.505100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.994138 (E_RNA) where: Base-Base interactions energy: -1082.600 where: short stacking energy: -447.159 Base-Backbone interact. energy: -2.975 local terms energy: -474.419091 where: bonds (distance) C4'-P energy: -92.083 bonds (distance) P-C4' energy: -91.655 flat angles C4'-P-C4' energy: -98.866 flat angles P-C4'-P energy: -68.086 tors. eta vs tors. theta energy: -123.730 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1512.005450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.005450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.037191 (E_RNA) where: Base-Base interactions energy: -1064.552 where: short stacking energy: -462.668 Base-Backbone interact. energy: -0.206 local terms energy: -448.279466 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -102.712 flat angles P-C4'-P energy: -65.260 tors. eta vs tors. theta energy: -129.566 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1392.454454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.454454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.211667 (E_RNA) where: Base-Base interactions energy: -954.451 where: short stacking energy: -414.717 Base-Backbone interact. energy: -0.326 local terms energy: -441.434657 where: bonds (distance) C4'-P energy: -86.242 bonds (distance) P-C4' energy: -78.510 flat angles C4'-P-C4' energy: -97.463 flat angles P-C4'-P energy: -58.583 tors. eta vs tors. theta energy: -120.637 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1358.774974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.774974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.867747 (E_RNA) where: Base-Base interactions energy: -932.530 where: short stacking energy: -408.119 Base-Backbone interact. energy: 3.802 local terms energy: -432.139203 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -95.036 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -110.625 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1278.098032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.098032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.834110 (E_RNA) where: Base-Base interactions energy: -873.411 where: short stacking energy: -368.609 Base-Backbone interact. energy: -2.857 local terms energy: -403.566984 where: bonds (distance) C4'-P energy: -84.647 bonds (distance) P-C4' energy: -82.736 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1247.141468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.141468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.360531 (E_RNA) where: Base-Base interactions energy: -834.302 where: short stacking energy: -372.899 Base-Backbone interact. energy: -1.016 local terms energy: -413.042481 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -86.560 flat angles C4'-P-C4' energy: -92.940 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1170.669064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.669064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.754958 (E_RNA) where: Base-Base interactions energy: -804.894 where: short stacking energy: -336.029 Base-Backbone interact. energy: -0.971 local terms energy: -365.889455 where: bonds (distance) C4'-P energy: -79.351 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -96.474 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1136.973762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.973762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.026078 (E_RNA) where: Base-Base interactions energy: -771.437 where: short stacking energy: -311.977 Base-Backbone interact. energy: -1.301 local terms energy: -366.287792 where: bonds (distance) C4'-P energy: -80.152 bonds (distance) P-C4' energy: -84.718 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1049.646072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.646072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.731113 (E_RNA) where: Base-Base interactions energy: -736.845 where: short stacking energy: -311.804 Base-Backbone interact. energy: -1.181 local terms energy: -313.705076 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1590.995162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.995162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.252125 (E_RNA) where: Base-Base interactions energy: -1102.057 where: short stacking energy: -483.212 Base-Backbone interact. energy: -0.797 local terms energy: -489.397784 where: bonds (distance) C4'-P energy: -86.144 bonds (distance) P-C4' energy: -92.776 flat angles C4'-P-C4' energy: -109.536 flat angles P-C4'-P energy: -65.030 tors. eta vs tors. theta energy: -135.912 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1562.294713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.294713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.006645 (E_RNA) where: Base-Base interactions energy: -1070.845 where: short stacking energy: -460.148 Base-Backbone interact. energy: -3.439 local terms energy: -491.722744 where: bonds (distance) C4'-P energy: -83.133 bonds (distance) P-C4' energy: -98.868 flat angles C4'-P-C4' energy: -106.738 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -138.376 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1489.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.537888 (E_RNA) where: Base-Base interactions energy: -1014.428 where: short stacking energy: -443.483 Base-Backbone interact. energy: 0.689 local terms energy: -476.798609 where: bonds (distance) C4'-P energy: -89.362 bonds (distance) P-C4' energy: -95.403 flat angles C4'-P-C4' energy: -99.901 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -128.932 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1394.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.373623 (E_RNA) where: Base-Base interactions energy: -952.185 where: short stacking energy: -414.564 Base-Backbone interact. energy: -2.397 local terms energy: -441.791370 where: bonds (distance) C4'-P energy: -81.484 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -114.581 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1359.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.344982 (E_RNA) where: Base-Base interactions energy: -947.923 where: short stacking energy: -408.423 Base-Backbone interact. energy: -1.186 local terms energy: -411.236474 where: bonds (distance) C4'-P energy: -74.063 bonds (distance) P-C4' energy: -86.252 flat angles C4'-P-C4' energy: -87.272 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -103.999 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1313.692118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.692118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.066709 (E_RNA) where: Base-Base interactions energy: -903.419 where: short stacking energy: -393.034 Base-Backbone interact. energy: 0.381 local terms energy: -413.028337 where: bonds (distance) C4'-P energy: -73.733 bonds (distance) P-C4' energy: -81.535 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -109.259 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1248.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.955002 (E_RNA) where: Base-Base interactions energy: -874.713 where: short stacking energy: -381.672 Base-Backbone interact. energy: 6.924 local terms energy: -382.165938 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -99.204 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1191.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.452104 (E_RNA) where: Base-Base interactions energy: -802.538 where: short stacking energy: -367.758 Base-Backbone interact. energy: -0.936 local terms energy: -388.977743 where: bonds (distance) C4'-P energy: -74.569 bonds (distance) P-C4' energy: -76.253 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -55.979 tors. eta vs tors. theta energy: -98.376 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1086.943607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.881663 (E_RNA) where: Base-Base interactions energy: -752.437 where: short stacking energy: -302.164 Base-Backbone interact. energy: -0.710 local terms energy: -335.735046 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1096.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.266515 (E_RNA) where: Base-Base interactions energy: -755.132 where: short stacking energy: -316.431 Base-Backbone interact. energy: -0.026 local terms energy: -343.109089 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -85.294 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1566.108224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.108224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.263496 (E_RNA) where: Base-Base interactions energy: -1070.757 where: short stacking energy: -451.099 Base-Backbone interact. energy: -1.798 local terms energy: -496.708287 where: bonds (distance) C4'-P energy: -98.453 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -106.798 flat angles P-C4'-P energy: -76.572 tors. eta vs tors. theta energy: -129.000 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1583.231216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.231216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.615535 (E_RNA) where: Base-Base interactions energy: -1078.684 where: short stacking energy: -484.351 Base-Backbone interact. energy: -1.684 local terms energy: -504.246839 where: bonds (distance) C4'-P energy: -88.450 bonds (distance) P-C4' energy: -89.857 flat angles C4'-P-C4' energy: -105.740 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -149.022 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1493.307109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.307109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.085269 (E_RNA) where: Base-Base interactions energy: -1033.476 where: short stacking energy: -444.115 Base-Backbone interact. energy: 0.953 local terms energy: -461.562176 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -93.610 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -132.879 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1402.553643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.553643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.733461 (E_RNA) where: Base-Base interactions energy: -957.620 where: short stacking energy: -424.185 Base-Backbone interact. energy: -0.849 local terms energy: -445.264952 where: bonds (distance) C4'-P energy: -80.071 bonds (distance) P-C4' energy: -89.940 flat angles C4'-P-C4' energy: -98.788 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -117.044 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1357.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.521457 (E_RNA) where: Base-Base interactions energy: -925.551 where: short stacking energy: -409.897 Base-Backbone interact. energy: -0.723 local terms energy: -432.246976 where: bonds (distance) C4'-P energy: -83.841 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -100.138 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -108.688 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1284.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.591870 (E_RNA) where: Base-Base interactions energy: -878.823 where: short stacking energy: -405.200 Base-Backbone interact. energy: -0.923 local terms energy: -406.845855 where: bonds (distance) C4'-P energy: -76.663 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1253.552422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.552422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.936911 (E_RNA) where: Base-Base interactions energy: -855.016 where: short stacking energy: -383.078 Base-Backbone interact. energy: -2.016 local terms energy: -397.904717 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -86.172 flat angles C4'-P-C4' energy: -92.736 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -95.935 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1214.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.069624 (E_RNA) where: Base-Base interactions energy: -824.849 where: short stacking energy: -359.706 Base-Backbone interact. energy: -2.946 local terms energy: -388.274864 where: bonds (distance) C4'-P energy: -92.077 bonds (distance) P-C4' energy: -80.535 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1117.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.372710 (E_RNA) where: Base-Base interactions energy: -768.199 where: short stacking energy: -318.415 Base-Backbone interact. energy: -2.043 local terms energy: -349.131304 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1058.913803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.913803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.313932 (E_RNA) where: Base-Base interactions energy: -731.698 where: short stacking energy: -294.422 Base-Backbone interact. energy: -2.752 local terms energy: -326.863588 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1586.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.469634 (E_RNA) where: Base-Base interactions energy: -1097.148 where: short stacking energy: -463.817 Base-Backbone interact. energy: -2.270 local terms energy: -488.052185 where: bonds (distance) C4'-P energy: -90.608 bonds (distance) P-C4' energy: -88.181 flat angles C4'-P-C4' energy: -105.545 flat angles P-C4'-P energy: -70.691 tors. eta vs tors. theta energy: -133.027 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1508.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.977071 (E_RNA) where: Base-Base interactions energy: -1021.369 where: short stacking energy: -460.437 Base-Backbone interact. energy: -2.303 local terms energy: -485.305445 where: bonds (distance) C4'-P energy: -91.259 bonds (distance) P-C4' energy: -86.385 flat angles C4'-P-C4' energy: -104.018 flat angles P-C4'-P energy: -66.577 tors. eta vs tors. theta energy: -137.067 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1544.601138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.601138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.437073 (E_RNA) where: Base-Base interactions energy: -1066.267 where: short stacking energy: -489.153 Base-Backbone interact. energy: 0.101 local terms energy: -479.271145 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -105.426 flat angles P-C4'-P energy: -67.932 tors. eta vs tors. theta energy: -135.631 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1403.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.175208 (E_RNA) where: Base-Base interactions energy: -973.034 where: short stacking energy: -425.838 Base-Backbone interact. energy: 2.470 local terms energy: -433.611644 where: bonds (distance) C4'-P energy: -83.343 bonds (distance) P-C4' energy: -75.074 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: -121.826 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1365.327986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.327986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.343346 (E_RNA) where: Base-Base interactions energy: -931.950 where: short stacking energy: -414.115 Base-Backbone interact. energy: -2.237 local terms energy: -432.155481 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -94.199 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -113.394 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1264.257844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.257844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.614992 (E_RNA) where: Base-Base interactions energy: -861.330 where: short stacking energy: -367.742 Base-Backbone interact. energy: 0.520 local terms energy: -405.804884 where: bonds (distance) C4'-P energy: -88.237 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -89.928 flat angles P-C4'-P energy: -62.031 tors. eta vs tors. theta energy: -95.701 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1209.202490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.202490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.010542 (E_RNA) where: Base-Base interactions energy: -806.801 where: short stacking energy: -352.935 Base-Backbone interact. energy: -0.823 local terms energy: -404.386302 where: bonds (distance) C4'-P energy: -86.681 bonds (distance) P-C4' energy: -85.039 flat angles C4'-P-C4' energy: -85.234 flat angles P-C4'-P energy: -58.337 tors. eta vs tors. theta energy: -89.096 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1207.209965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.209965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.069553 (E_RNA) where: Base-Base interactions energy: -830.957 where: short stacking energy: -354.595 Base-Backbone interact. energy: 0.568 local terms energy: -380.680248 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -77.143 flat angles C4'-P-C4' energy: -90.822 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -81.149 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1138.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.936985 (E_RNA) where: Base-Base interactions energy: -759.707 where: short stacking energy: -328.244 Base-Backbone interact. energy: 1.039 local terms energy: -381.269676 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -84.644 flat angles C4'-P-C4' energy: -88.427 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1037.278627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.278627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.478224 (E_RNA) where: Base-Base interactions energy: -717.418 where: short stacking energy: -279.505 Base-Backbone interact. energy: 0.469 local terms energy: -321.529779 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1593.848164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.848164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.640780 (E_RNA) where: Base-Base interactions energy: -1117.141 where: short stacking energy: -472.834 Base-Backbone interact. energy: -1.311 local terms energy: -478.188357 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -91.327 flat angles C4'-P-C4' energy: -108.250 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -135.419 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1520.910511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.910511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.109215 (E_RNA) where: Base-Base interactions energy: -1048.014 where: short stacking energy: -461.592 Base-Backbone interact. energy: 1.761 local terms energy: -476.855773 where: bonds (distance) C4'-P energy: -85.725 bonds (distance) P-C4' energy: -97.957 flat angles C4'-P-C4' energy: -100.760 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -120.568 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1501.498922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.498922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.475324 (E_RNA) where: Base-Base interactions energy: -1036.795 where: short stacking energy: -463.725 Base-Backbone interact. energy: -0.804 local terms energy: -464.876201 where: bonds (distance) C4'-P energy: -83.516 bonds (distance) P-C4' energy: -84.587 flat angles C4'-P-C4' energy: -97.808 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -136.289 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1415.113263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.113263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.697122 (E_RNA) where: Base-Base interactions energy: -984.383 where: short stacking energy: -435.455 Base-Backbone interact. energy: 2.681 local terms energy: -434.994921 where: bonds (distance) C4'-P energy: -72.992 bonds (distance) P-C4' energy: -90.792 flat angles C4'-P-C4' energy: -97.304 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -119.046 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1386.445505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.445505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.923830 (E_RNA) where: Base-Base interactions energy: -962.296 where: short stacking energy: -418.405 Base-Backbone interact. energy: -2.280 local terms energy: -423.347618 where: bonds (distance) C4'-P energy: -82.798 bonds (distance) P-C4' energy: -87.491 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: -112.975 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1297.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.947671 (E_RNA) where: Base-Base interactions energy: -895.543 where: short stacking energy: -375.392 Base-Backbone interact. energy: -0.524 local terms energy: -402.880053 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -93.315 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -103.847 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1214.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.614386 (E_RNA) where: Base-Base interactions energy: -840.966 where: short stacking energy: -344.117 Base-Backbone interact. energy: -0.950 local terms energy: -373.697936 where: bonds (distance) C4'-P energy: -78.776 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1162.486463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.486463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.493882 (E_RNA) where: Base-Base interactions energy: -795.947 where: short stacking energy: -338.194 Base-Backbone interact. energy: 3.749 local terms energy: -372.296268 where: bonds (distance) C4'-P energy: -87.841 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1131.983361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.983361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.336140 (E_RNA) where: Base-Base interactions energy: -774.686 where: short stacking energy: -332.289 Base-Backbone interact. energy: -2.096 local terms energy: -357.554083 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1066.752020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.752020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.300663 (E_RNA) where: Base-Base interactions energy: -731.736 where: short stacking energy: -325.078 Base-Backbone interact. energy: 3.969 local terms energy: -348.533461 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1606.518375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.518375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.340542 (E_RNA) where: Base-Base interactions energy: -1111.130 where: short stacking energy: -474.379 Base-Backbone interact. energy: -2.063 local terms energy: -495.148265 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -96.049 flat angles C4'-P-C4' energy: -108.148 flat angles P-C4'-P energy: -67.345 tors. eta vs tors. theta energy: -139.281 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1525.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.957025 (E_RNA) where: Base-Base interactions energy: -1060.144 where: short stacking energy: -454.081 Base-Backbone interact. energy: -1.667 local terms energy: -464.145769 where: bonds (distance) C4'-P energy: -93.485 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -112.181 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -120.668 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1504.318050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.318050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.228089 (E_RNA) where: Base-Base interactions energy: -1037.475 where: short stacking energy: -467.875 Base-Backbone interact. energy: -2.045 local terms energy: -466.708080 where: bonds (distance) C4'-P energy: -83.100 bonds (distance) P-C4' energy: -78.976 flat angles C4'-P-C4' energy: -98.444 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -145.294 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1392.237650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.167394 (E_RNA) where: Base-Base interactions energy: -968.375 where: short stacking energy: -421.027 Base-Backbone interact. energy: -1.724 local terms energy: -424.068917 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -119.913 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1350.461070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.465148 (E_RNA) where: Base-Base interactions energy: -922.248 where: short stacking energy: -389.379 Base-Backbone interact. energy: 2.026 local terms energy: -432.243132 where: bonds (distance) C4'-P energy: -86.573 bonds (distance) P-C4' energy: -88.552 flat angles C4'-P-C4' energy: -92.523 flat angles P-C4'-P energy: -58.154 tors. eta vs tors. theta energy: -106.440 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1250.629917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.629917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.843092 (E_RNA) where: Base-Base interactions energy: -846.143 where: short stacking energy: -370.116 Base-Backbone interact. energy: -0.223 local terms energy: -406.476673 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -90.833 flat angles P-C4'-P energy: -65.526 tors. eta vs tors. theta energy: -108.737 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1243.299580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.299580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.635329 (E_RNA) where: Base-Base interactions energy: -834.790 where: short stacking energy: -335.019 Base-Backbone interact. energy: -0.824 local terms energy: -409.021973 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -78.542 flat angles C4'-P-C4' energy: -90.677 flat angles P-C4'-P energy: -63.875 tors. eta vs tors. theta energy: -99.813 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1225.847835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.847835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.677547 (E_RNA) where: Base-Base interactions energy: -837.548 where: short stacking energy: -364.470 Base-Backbone interact. energy: -3.958 local terms energy: -385.172060 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -92.946 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -60.435 tors. eta vs tors. theta energy: -94.085 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1100.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.912243 (E_RNA) where: Base-Base interactions energy: -742.759 where: short stacking energy: -297.412 Base-Backbone interact. energy: -1.667 local terms energy: -358.486131 where: bonds (distance) C4'-P energy: -79.626 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1083.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.231552 (E_RNA) where: Base-Base interactions energy: -755.704 where: short stacking energy: -311.959 Base-Backbone interact. energy: -0.839 local terms energy: -329.688683 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1626.716160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.716160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.907289 (E_RNA) where: Base-Base interactions energy: -1139.946 where: short stacking energy: -484.808 Base-Backbone interact. energy: -1.678 local terms energy: -487.282614 where: bonds (distance) C4'-P energy: -82.101 bonds (distance) P-C4' energy: -91.265 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -139.462 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1523.491664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.491664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.174989 (E_RNA) where: Base-Base interactions energy: -1024.798 where: short stacking energy: -426.175 Base-Backbone interact. energy: -1.294 local terms energy: -499.083338 where: bonds (distance) C4'-P energy: -90.235 bonds (distance) P-C4' energy: -100.150 flat angles C4'-P-C4' energy: -105.386 flat angles P-C4'-P energy: -74.026 tors. eta vs tors. theta energy: -129.285 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1459.095023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.095023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.651222 (E_RNA) where: Base-Base interactions energy: -1001.319 where: short stacking energy: -445.935 Base-Backbone interact. energy: 1.990 local terms energy: -461.321972 where: bonds (distance) C4'-P energy: -86.023 bonds (distance) P-C4' energy: -85.158 flat angles C4'-P-C4' energy: -97.295 flat angles P-C4'-P energy: -68.851 tors. eta vs tors. theta energy: -123.996 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1429.348094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.348094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.437515 (E_RNA) where: Base-Base interactions energy: -966.584 where: short stacking energy: -428.297 Base-Backbone interact. energy: -0.488 local terms energy: -463.365435 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -88.824 flat angles C4'-P-C4' energy: -108.878 flat angles P-C4'-P energy: -52.892 tors. eta vs tors. theta energy: -132.216 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1352.314889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.314889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.158423 (E_RNA) where: Base-Base interactions energy: -932.695 where: short stacking energy: -412.578 Base-Backbone interact. energy: -0.505 local terms energy: -421.957856 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -90.181 flat angles C4'-P-C4' energy: -100.754 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1289.058653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.058653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.303377 (E_RNA) where: Base-Base interactions energy: -868.090 where: short stacking energy: -384.278 Base-Backbone interact. energy: 1.932 local terms energy: -424.145058 where: bonds (distance) C4'-P energy: -93.589 bonds (distance) P-C4' energy: -79.361 flat angles C4'-P-C4' energy: -94.159 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -106.941 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1253.439340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.439340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.387349 (E_RNA) where: Base-Base interactions energy: -858.140 where: short stacking energy: -372.186 Base-Backbone interact. energy: -0.924 local terms energy: -395.323395 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -92.929 flat angles C4'-P-C4' energy: -89.187 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -92.181 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1208.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.322339 (E_RNA) where: Base-Base interactions energy: -841.576 where: short stacking energy: -360.277 Base-Backbone interact. energy: -0.267 local terms energy: -370.479303 where: bonds (distance) C4'-P energy: -82.696 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -93.646 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1129.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.860927 (E_RNA) where: Base-Base interactions energy: -797.536 where: short stacking energy: -315.057 Base-Backbone interact. energy: -0.832 local terms energy: -332.493018 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -73.275 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1067.115774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.527764 (E_RNA) where: Base-Base interactions energy: -750.986 where: short stacking energy: -296.150 Base-Backbone interact. energy: 2.431 local terms energy: -319.973249 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1602.972888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.972888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.298336 (E_RNA) where: Base-Base interactions energy: -1111.813 where: short stacking energy: -493.322 Base-Backbone interact. energy: 3.402 local terms energy: -495.887312 where: bonds (distance) C4'-P energy: -92.878 bonds (distance) P-C4' energy: -91.118 flat angles C4'-P-C4' energy: -101.020 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -138.313 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1547.578252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.578252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.803779 (E_RNA) where: Base-Base interactions energy: -1050.512 where: short stacking energy: -461.599 Base-Backbone interact. energy: -1.479 local terms energy: -496.813152 where: bonds (distance) C4'-P energy: -88.513 bonds (distance) P-C4' energy: -98.404 flat angles C4'-P-C4' energy: -100.871 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -136.132 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1466.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.509400 (E_RNA) where: Base-Base interactions energy: -994.352 where: short stacking energy: -445.854 Base-Backbone interact. energy: -1.657 local terms energy: -471.499557 where: bonds (distance) C4'-P energy: -92.097 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -99.647 flat angles P-C4'-P energy: -68.553 tors. eta vs tors. theta energy: -132.426 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1415.936092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.936092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.806916 (E_RNA) where: Base-Base interactions energy: -972.367 where: short stacking energy: -403.684 Base-Backbone interact. energy: 0.371 local terms energy: -444.810562 where: bonds (distance) C4'-P energy: -85.831 bonds (distance) P-C4' energy: -81.848 flat angles C4'-P-C4' energy: -101.885 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -127.672 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1374.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.307034 (E_RNA) where: Base-Base interactions energy: -944.869 where: short stacking energy: -394.583 Base-Backbone interact. energy: -0.902 local terms energy: -430.535579 where: bonds (distance) C4'-P energy: -84.788 bonds (distance) P-C4' energy: -81.897 flat angles C4'-P-C4' energy: -92.932 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -103.457 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1293.158899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.158899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.097943 (E_RNA) where: Base-Base interactions energy: -870.487 where: short stacking energy: -392.908 Base-Backbone interact. energy: -0.621 local terms energy: -422.989075 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -87.481 flat angles C4'-P-C4' energy: -97.435 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1243.072010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.072010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.383344 (E_RNA) where: Base-Base interactions energy: -840.843 where: short stacking energy: -335.525 Base-Backbone interact. energy: -2.402 local terms energy: -400.138621 where: bonds (distance) C4'-P energy: -88.234 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -96.171 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1210.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.964188 (E_RNA) where: Base-Base interactions energy: -824.495 where: short stacking energy: -347.797 Base-Backbone interact. energy: -2.032 local terms energy: -385.437221 where: bonds (distance) C4'-P energy: -80.840 bonds (distance) P-C4' energy: -74.864 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -99.783 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1118.420320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.190996 (E_RNA) where: Base-Base interactions energy: -799.285 where: short stacking energy: -320.587 Base-Backbone interact. energy: -0.378 local terms energy: -320.528019 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -76.970 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1049.711753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.711753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.478361 (E_RNA) where: Base-Base interactions energy: -719.108 where: short stacking energy: -281.295 Base-Backbone interact. energy: 3.265 local terms energy: -339.635929 where: bonds (distance) C4'-P energy: -77.127 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -56.306 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1621.259931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.259931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.429832 (E_RNA) where: Base-Base interactions energy: -1147.309 where: short stacking energy: -483.943 Base-Backbone interact. energy: -2.188 local terms energy: -473.932594 where: bonds (distance) C4'-P energy: -94.277 bonds (distance) P-C4' energy: -83.033 flat angles C4'-P-C4' energy: -98.496 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -146.292 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1529.082558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.082558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.147889 (E_RNA) where: Base-Base interactions energy: -1063.522 where: short stacking energy: -474.043 Base-Backbone interact. energy: -2.528 local terms energy: -464.097608 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -87.657 flat angles C4'-P-C4' energy: -103.403 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -133.720 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1484.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.167881 (E_RNA) where: Base-Base interactions energy: -1009.117 where: short stacking energy: -455.259 Base-Backbone interact. energy: -0.983 local terms energy: -476.067903 where: bonds (distance) C4'-P energy: -84.249 bonds (distance) P-C4' energy: -85.294 flat angles C4'-P-C4' energy: -105.960 flat angles P-C4'-P energy: -63.178 tors. eta vs tors. theta energy: -137.387 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1415.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.349902 (E_RNA) where: Base-Base interactions energy: -977.370 where: short stacking energy: -409.462 Base-Backbone interact. energy: -1.504 local terms energy: -438.476053 where: bonds (distance) C4'-P energy: -79.467 bonds (distance) P-C4' energy: -86.735 flat angles C4'-P-C4' energy: -94.443 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -122.882 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1382.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.330620 (E_RNA) where: Base-Base interactions energy: -952.274 where: short stacking energy: -405.017 Base-Backbone interact. energy: 0.949 local terms energy: -433.005055 where: bonds (distance) C4'-P energy: -88.681 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -86.895 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -113.352 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1257.186728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.186728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.023712 (E_RNA) where: Base-Base interactions energy: -862.893 where: short stacking energy: -363.619 Base-Backbone interact. energy: 0.577 local terms energy: -395.707459 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -55.393 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1197.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.721947 (E_RNA) where: Base-Base interactions energy: -812.773 where: short stacking energy: -339.397 Base-Backbone interact. energy: -1.093 local terms energy: -385.856846 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -88.307 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1238.708645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.708645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.568354 (E_RNA) where: Base-Base interactions energy: -856.995 where: short stacking energy: -360.896 Base-Backbone interact. energy: -0.343 local terms energy: -383.229817 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -87.960 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1088.036977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.036977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.573704 (E_RNA) where: Base-Base interactions energy: -735.341 where: short stacking energy: -312.020 Base-Backbone interact. energy: -1.302 local terms energy: -354.930092 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -84.346 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1041.037302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.037302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.190006 (E_RNA) where: Base-Base interactions energy: -742.022 where: short stacking energy: -317.778 Base-Backbone interact. energy: -0.452 local terms energy: -300.716028 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1614.856771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.856771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.230813 (E_RNA) where: Base-Base interactions energy: -1121.522 where: short stacking energy: -479.041 Base-Backbone interact. energy: 0.672 local terms energy: -496.381030 where: bonds (distance) C4'-P energy: -89.557 bonds (distance) P-C4' energy: -86.395 flat angles C4'-P-C4' energy: -110.426 flat angles P-C4'-P energy: -64.648 tors. eta vs tors. theta energy: -145.355 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1526.227963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.227963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.597040 (E_RNA) where: Base-Base interactions energy: -1084.389 where: short stacking energy: -461.790 Base-Backbone interact. energy: -0.274 local terms energy: -442.933632 where: bonds (distance) C4'-P energy: -82.284 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -102.971 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -125.974 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1457.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.228989 (E_RNA) where: Base-Base interactions energy: -1002.178 where: short stacking energy: -443.163 Base-Backbone interact. energy: 0.872 local terms energy: -456.922457 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -99.400 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -127.054 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1367.698090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.329412 (E_RNA) where: Base-Base interactions energy: -941.074 where: short stacking energy: -415.134 Base-Backbone interact. energy: -0.825 local terms energy: -426.429682 where: bonds (distance) C4'-P energy: -78.701 bonds (distance) P-C4' energy: -85.336 flat angles C4'-P-C4' energy: -86.879 flat angles P-C4'-P energy: -59.253 tors. eta vs tors. theta energy: -116.261 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1391.935983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.935983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.484253 (E_RNA) where: Base-Base interactions energy: -959.205 where: short stacking energy: -387.249 Base-Backbone interact. energy: -2.700 local terms energy: -431.578782 where: bonds (distance) C4'-P energy: -76.130 bonds (distance) P-C4' energy: -77.542 flat angles C4'-P-C4' energy: -101.156 flat angles P-C4'-P energy: -66.254 tors. eta vs tors. theta energy: -110.497 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1278.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.439081 (E_RNA) where: Base-Base interactions energy: -865.474 where: short stacking energy: -393.384 Base-Backbone interact. energy: 3.160 local terms energy: -418.124444 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -93.477 flat angles C4'-P-C4' energy: -88.091 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1198.166903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.166903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.571558 (E_RNA) where: Base-Base interactions energy: -839.752 where: short stacking energy: -362.746 Base-Backbone interact. energy: 0.841 local terms energy: -360.660985 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -84.794 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1182.107202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.107202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.448104 (E_RNA) where: Base-Base interactions energy: -804.811 where: short stacking energy: -315.037 Base-Backbone interact. energy: 3.359 local terms energy: -381.996172 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -82.265 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1110.996462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.996462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.042973 (E_RNA) where: Base-Base interactions energy: -751.628 where: short stacking energy: -312.818 Base-Backbone interact. energy: -2.162 local terms energy: -358.251999 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -83.440 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1053.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.951318 (E_RNA) where: Base-Base interactions energy: -730.518 where: short stacking energy: -303.672 Base-Backbone interact. energy: -1.839 local terms energy: -321.593695 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1611.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.248974 (E_RNA) where: Base-Base interactions energy: -1127.659 where: short stacking energy: -462.358 Base-Backbone interact. energy: -4.294 local terms energy: -481.296859 where: bonds (distance) C4'-P energy: -89.102 bonds (distance) P-C4' energy: -96.743 flat angles C4'-P-C4' energy: -99.661 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -137.512 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1516.875788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.875788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.698647 (E_RNA) where: Base-Base interactions energy: -1034.351 where: short stacking energy: -449.773 Base-Backbone interact. energy: -0.951 local terms energy: -487.396836 where: bonds (distance) C4'-P energy: -96.013 bonds (distance) P-C4' energy: -93.182 flat angles C4'-P-C4' energy: -93.193 flat angles P-C4'-P energy: -73.235 tors. eta vs tors. theta energy: -131.774 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1484.548935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.548935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.173494 (E_RNA) where: Base-Base interactions energy: -1019.594 where: short stacking energy: -454.686 Base-Backbone interact. energy: 0.609 local terms energy: -468.187915 where: bonds (distance) C4'-P energy: -81.313 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -103.527 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -132.162 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1394.938959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.938959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.164992 (E_RNA) where: Base-Base interactions energy: -968.223 where: short stacking energy: -413.454 Base-Backbone interact. energy: 3.999 local terms energy: -431.941009 where: bonds (distance) C4'-P energy: -85.191 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -87.588 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -126.691 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1394.547698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.547698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.942554 (E_RNA) where: Base-Base interactions energy: -965.061 where: short stacking energy: -406.947 Base-Backbone interact. energy: 1.080 local terms energy: -431.962041 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -90.616 flat angles C4'-P-C4' energy: -95.240 flat angles P-C4'-P energy: -60.140 tors. eta vs tors. theta energy: -110.047 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1288.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.473348 (E_RNA) where: Base-Base interactions energy: -883.702 where: short stacking energy: -401.252 Base-Backbone interact. energy: -0.702 local terms energy: -407.068888 where: bonds (distance) C4'-P energy: -83.911 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -112.865 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1241.065327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.065327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.016564 (E_RNA) where: Base-Base interactions energy: -860.332 where: short stacking energy: -374.737 Base-Backbone interact. energy: -0.760 local terms energy: -383.924112 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -86.720 flat angles C4'-P-C4' energy: -86.892 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -92.867 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1156.558242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.663838 (E_RNA) where: Base-Base interactions energy: -810.328 where: short stacking energy: -354.670 Base-Backbone interact. energy: -0.214 local terms energy: -348.121871 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1104.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.812746 (E_RNA) where: Base-Base interactions energy: -764.539 where: short stacking energy: -310.089 Base-Backbone interact. energy: 1.718 local terms energy: -342.991006 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1067.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.484935 (E_RNA) where: Base-Base interactions energy: -746.942 where: short stacking energy: -289.332 Base-Backbone interact. energy: 1.287 local terms energy: -323.829567 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1619.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.789641 (E_RNA) where: Base-Base interactions energy: -1141.669 where: short stacking energy: -459.585 Base-Backbone interact. energy: -2.566 local terms energy: -478.554303 where: bonds (distance) C4'-P energy: -89.636 bonds (distance) P-C4' energy: -82.985 flat angles C4'-P-C4' energy: -97.717 flat angles P-C4'-P energy: -78.604 tors. eta vs tors. theta energy: -129.612 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1524.459089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.459089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.111321 (E_RNA) where: Base-Base interactions energy: -1054.075 where: short stacking energy: -457.779 Base-Backbone interact. energy: 0.029 local terms energy: -472.065030 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -88.664 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -76.590 tors. eta vs tors. theta energy: -130.857 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1440.561953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.561953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.722279 (E_RNA) where: Base-Base interactions energy: -992.168 where: short stacking energy: -432.513 Base-Backbone interact. energy: 0.448 local terms energy: -451.002052 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -85.550 flat angles C4'-P-C4' energy: -94.683 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -129.208 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1401.913636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.913636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.381328 (E_RNA) where: Base-Base interactions energy: -949.740 where: short stacking energy: -426.742 Base-Backbone interact. energy: -1.715 local terms energy: -451.925900 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -90.725 flat angles C4'-P-C4' energy: -102.378 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -119.959 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1388.959072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.959072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.416949 (E_RNA) where: Base-Base interactions energy: -949.898 where: short stacking energy: -397.201 Base-Backbone interact. energy: -0.771 local terms energy: -439.747706 where: bonds (distance) C4'-P energy: -79.819 bonds (distance) P-C4' energy: -89.830 flat angles C4'-P-C4' energy: -96.722 flat angles P-C4'-P energy: -66.203 tors. eta vs tors. theta energy: -107.173 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1289.037431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.037431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.178884 (E_RNA) where: Base-Base interactions energy: -881.624 where: short stacking energy: -380.427 Base-Backbone interact. energy: 1.058 local terms energy: -409.612977 where: bonds (distance) C4'-P energy: -82.675 bonds (distance) P-C4' energy: -81.121 flat angles C4'-P-C4' energy: -95.250 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -95.482 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1224.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.394552 (E_RNA) where: Base-Base interactions energy: -856.995 where: short stacking energy: -384.102 Base-Backbone interact. energy: -1.374 local terms energy: -367.026027 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -94.138 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -103.340 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1186.239689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.239689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.400165 (E_RNA) where: Base-Base interactions energy: -842.717 where: short stacking energy: -337.546 Base-Backbone interact. energy: 0.709 local terms energy: -345.393078 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -79.307 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1116.002374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.002374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.721354 (E_RNA) where: Base-Base interactions energy: -747.455 where: short stacking energy: -310.774 Base-Backbone interact. energy: 7.102 local terms energy: -377.368748 where: bonds (distance) C4'-P energy: -74.955 bonds (distance) P-C4' energy: -85.119 flat angles C4'-P-C4' energy: -82.352 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -86.958 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1059.283967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.283967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.700682 (E_RNA) where: Base-Base interactions energy: -774.715 where: short stacking energy: -328.227 Base-Backbone interact. energy: -0.267 local terms energy: -287.719050 where: bonds (distance) C4'-P energy: -69.897 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1610.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.870781 (E_RNA) where: Base-Base interactions energy: -1118.045 where: short stacking energy: -465.659 Base-Backbone interact. energy: -2.705 local terms energy: -492.121323 where: bonds (distance) C4'-P energy: -95.699 bonds (distance) P-C4' energy: -94.866 flat angles C4'-P-C4' energy: -98.036 flat angles P-C4'-P energy: -69.047 tors. eta vs tors. theta energy: -134.473 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1520.123275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.123275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.178425 (E_RNA) where: Base-Base interactions energy: -1045.197 where: short stacking energy: -450.237 Base-Backbone interact. energy: -0.319 local terms energy: -475.662558 where: bonds (distance) C4'-P energy: -88.418 bonds (distance) P-C4' energy: -91.744 flat angles C4'-P-C4' energy: -104.446 flat angles P-C4'-P energy: -65.723 tors. eta vs tors. theta energy: -125.333 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1465.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.442960 (E_RNA) where: Base-Base interactions energy: -999.071 where: short stacking energy: -458.765 Base-Backbone interact. energy: -0.448 local terms energy: -466.923716 where: bonds (distance) C4'-P energy: -80.387 bonds (distance) P-C4' energy: -91.091 flat angles C4'-P-C4' energy: -95.504 flat angles P-C4'-P energy: -71.569 tors. eta vs tors. theta energy: -128.372 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1392.930727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.930727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.383421 (E_RNA) where: Base-Base interactions energy: -962.289 where: short stacking energy: -409.544 Base-Backbone interact. energy: 0.413 local terms energy: -433.507288 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -86.014 flat angles C4'-P-C4' energy: -99.342 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -106.905 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1418.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.636913 (E_RNA) where: Base-Base interactions energy: -961.515 where: short stacking energy: -432.389 Base-Backbone interact. energy: -2.209 local terms energy: -454.913346 where: bonds (distance) C4'-P energy: -89.110 bonds (distance) P-C4' energy: -84.533 flat angles C4'-P-C4' energy: -96.732 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -124.163 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1319.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.930215 (E_RNA) where: Base-Base interactions energy: -885.204 where: short stacking energy: -377.695 Base-Backbone interact. energy: 1.147 local terms energy: -435.872591 where: bonds (distance) C4'-P energy: -93.531 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -107.468 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1233.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.369944 (E_RNA) where: Base-Base interactions energy: -860.102 where: short stacking energy: -372.378 Base-Backbone interact. energy: 3.905 local terms energy: -380.173740 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1204.460234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.715635 (E_RNA) where: Base-Base interactions energy: -813.422 where: short stacking energy: -343.224 Base-Backbone interact. energy: -1.462 local terms energy: -390.831714 where: bonds (distance) C4'-P energy: -84.607 bonds (distance) P-C4' energy: -86.229 flat angles C4'-P-C4' energy: -89.124 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1115.864113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.864113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.650143 (E_RNA) where: Base-Base interactions energy: -767.819 where: short stacking energy: -344.373 Base-Backbone interact. energy: -1.668 local terms energy: -347.163444 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1069.690787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.690787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.912892 (E_RNA) where: Base-Base interactions energy: -748.893 where: short stacking energy: -313.224 Base-Backbone interact. energy: -0.350 local terms energy: -322.669524 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -76.070 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: 2.222 (S_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: 219 Temperature: 0.900000 Total energy: -1591.040318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.040318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.403250 (E_RNA) where: Base-Base interactions energy: -1093.760 where: short stacking energy: -473.984 Base-Backbone interact. energy: -0.576 local terms energy: -499.067278 where: bonds (distance) C4'-P energy: -92.437 bonds (distance) P-C4' energy: -94.205 flat angles C4'-P-C4' energy: -101.084 flat angles P-C4'-P energy: -80.608 tors. eta vs tors. theta energy: -130.733 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1513.426849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.426849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.699131 (E_RNA) where: Base-Base interactions energy: -1040.090 where: short stacking energy: -443.982 Base-Backbone interact. energy: -0.874 local terms energy: -473.734706 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -97.124 flat angles C4'-P-C4' energy: -99.380 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -126.203 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1454.519006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.519006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.220660 (E_RNA) where: Base-Base interactions energy: -963.965 where: short stacking energy: -446.925 Base-Backbone interact. energy: -0.597 local terms energy: -492.659213 where: bonds (distance) C4'-P energy: -90.421 bonds (distance) P-C4' energy: -87.900 flat angles C4'-P-C4' energy: -103.697 flat angles P-C4'-P energy: -73.595 tors. eta vs tors. theta energy: -137.047 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1438.247080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.247080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.129190 (E_RNA) where: Base-Base interactions energy: -971.578 where: short stacking energy: -436.053 Base-Backbone interact. energy: -0.862 local terms energy: -466.689406 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -94.392 flat angles C4'-P-C4' energy: -91.905 flat angles P-C4'-P energy: -64.886 tors. eta vs tors. theta energy: -132.528 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1347.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.447079 (E_RNA) where: Base-Base interactions energy: -921.933 where: short stacking energy: -417.467 Base-Backbone interact. energy: -1.733 local terms energy: -424.781399 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -84.496 flat angles C4'-P-C4' energy: -93.949 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -114.841 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1331.887787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.887787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.103880 (E_RNA) where: Base-Base interactions energy: -910.678 where: short stacking energy: -404.487 Base-Backbone interact. energy: 0.059 local terms energy: -423.485555 where: bonds (distance) C4'-P energy: -80.437 bonds (distance) P-C4' energy: -75.146 flat angles C4'-P-C4' energy: -105.996 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1219.097630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.097630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.146835 (E_RNA) where: Base-Base interactions energy: -837.172 where: short stacking energy: -357.212 Base-Backbone interact. energy: -2.418 local terms energy: -382.556127 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -93.685 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -61.111 tors. eta vs tors. theta energy: -88.219 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1234.052845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.306986 (E_RNA) where: Base-Base interactions energy: -834.895 where: short stacking energy: -358.232 Base-Backbone interact. energy: 0.012 local terms energy: -400.423852 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -70.246 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1104.305304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.016545 (E_RNA) where: Base-Base interactions energy: -767.348 where: short stacking energy: -322.824 Base-Backbone interact. energy: 1.171 local terms energy: -340.838952 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -78.547 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1106.039627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.039627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.055475 (E_RNA) where: Base-Base interactions energy: -776.600 where: short stacking energy: -303.377 Base-Backbone interact. energy: -0.882 local terms energy: -329.574039 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -79.782 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1612.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.943815 (E_RNA) where: Base-Base interactions energy: -1126.793 where: short stacking energy: -456.100 Base-Backbone interact. energy: -2.244 local terms energy: -485.907573 where: bonds (distance) C4'-P energy: -84.457 bonds (distance) P-C4' energy: -88.215 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -80.737 tors. eta vs tors. theta energy: -130.192 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1507.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.079627 (E_RNA) where: Base-Base interactions energy: -1037.491 where: short stacking energy: -461.256 Base-Backbone interact. energy: 2.969 local terms energy: -473.557082 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -112.329 flat angles P-C4'-P energy: -68.309 tors. eta vs tors. theta energy: -127.057 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1473.489396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.473220 (E_RNA) where: Base-Base interactions energy: -998.651 where: short stacking energy: -442.056 Base-Backbone interact. energy: -3.158 local terms energy: -472.665052 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -91.471 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -70.780 tors. eta vs tors. theta energy: -132.245 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1435.848329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.848329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.204794 (E_RNA) where: Base-Base interactions energy: -958.466 where: short stacking energy: -436.478 Base-Backbone interact. energy: -0.383 local terms energy: -478.355775 where: bonds (distance) C4'-P energy: -77.103 bonds (distance) P-C4' energy: -96.451 flat angles C4'-P-C4' energy: -99.774 flat angles P-C4'-P energy: -78.539 tors. eta vs tors. theta energy: -126.489 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1379.309114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.309114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.016674 (E_RNA) where: Base-Base interactions energy: -924.767 where: short stacking energy: -414.415 Base-Backbone interact. energy: -0.804 local terms energy: -456.445505 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -99.936 flat angles C4'-P-C4' energy: -99.132 flat angles P-C4'-P energy: -69.602 tors. eta vs tors. theta energy: -120.068 Dist. restrs. and SS energy: 2.708 (S_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: 220 Temperature: 1.150000 Total energy: -1304.888155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.888155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.347496 (E_RNA) where: Base-Base interactions energy: -890.941 where: short stacking energy: -398.980 Base-Backbone interact. energy: -1.804 local terms energy: -413.602393 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -93.097 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -104.318 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1266.167365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.167365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.906721 (E_RNA) where: Base-Base interactions energy: -879.299 where: short stacking energy: -375.569 Base-Backbone interact. energy: -1.614 local terms energy: -387.993906 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -104.840 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1160.562037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.562037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.662792 (E_RNA) where: Base-Base interactions energy: -779.933 where: short stacking energy: -335.432 Base-Backbone interact. energy: -1.286 local terms energy: -380.443184 where: bonds (distance) C4'-P energy: -81.628 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1123.606157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.606157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.454330 (E_RNA) where: Base-Base interactions energy: -761.710 where: short stacking energy: -329.894 Base-Backbone interact. energy: -2.015 local terms energy: -361.729485 where: bonds (distance) C4'-P energy: -74.678 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -56.804 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1060.616175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.616175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.952634 (E_RNA) where: Base-Base interactions energy: -733.882 where: short stacking energy: -313.230 Base-Backbone interact. energy: 1.590 local terms energy: -329.660152 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1606.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.432186 (E_RNA) where: Base-Base interactions energy: -1115.645 where: short stacking energy: -476.912 Base-Backbone interact. energy: -1.368 local terms energy: -491.418677 where: bonds (distance) C4'-P energy: -99.257 bonds (distance) P-C4' energy: -83.681 flat angles C4'-P-C4' energy: -104.439 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -134.061 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1517.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.005228 (E_RNA) where: Base-Base interactions energy: -1040.376 where: short stacking energy: -468.205 Base-Backbone interact. energy: -0.727 local terms energy: -477.902064 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -80.644 flat angles C4'-P-C4' energy: -104.524 flat angles P-C4'-P energy: -82.732 tors. eta vs tors. theta energy: -132.758 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1484.538355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.928104 (E_RNA) where: Base-Base interactions energy: -1004.662 where: short stacking energy: -453.327 Base-Backbone interact. energy: -1.283 local terms energy: -479.983311 where: bonds (distance) C4'-P energy: -89.464 bonds (distance) P-C4' energy: -93.196 flat angles C4'-P-C4' energy: -96.738 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -131.427 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1415.145998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.145998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.449750 (E_RNA) where: Base-Base interactions energy: -975.152 where: short stacking energy: -432.878 Base-Backbone interact. energy: -2.727 local terms energy: -438.570697 where: bonds (distance) C4'-P energy: -92.521 bonds (distance) P-C4' energy: -82.588 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -110.622 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1382.780482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.780482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.038320 (E_RNA) where: Base-Base interactions energy: -936.200 where: short stacking energy: -400.782 Base-Backbone interact. energy: -0.556 local terms energy: -448.281815 where: bonds (distance) C4'-P energy: -90.934 bonds (distance) P-C4' energy: -95.174 flat angles C4'-P-C4' energy: -92.131 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -114.687 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1363.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.586228 (E_RNA) where: Base-Base interactions energy: -933.150 where: short stacking energy: -397.843 Base-Backbone interact. energy: -1.156 local terms energy: -430.279917 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -92.404 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -115.088 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1286.033904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.033904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.396566 (E_RNA) where: Base-Base interactions energy: -895.524 where: short stacking energy: -378.070 Base-Backbone interact. energy: 0.608 local terms energy: -392.480400 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -89.002 flat angles P-C4'-P energy: -64.921 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1153.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.943087 (E_RNA) where: Base-Base interactions energy: -771.110 where: short stacking energy: -317.600 Base-Backbone interact. energy: -2.458 local terms energy: -383.375743 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -77.743 flat angles C4'-P-C4' energy: -95.186 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1121.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.077153 (E_RNA) where: Base-Base interactions energy: -773.074 where: short stacking energy: -320.587 Base-Backbone interact. energy: -1.832 local terms energy: -347.170648 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -78.202 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1007.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.750931 (E_RNA) where: Base-Base interactions energy: -673.847 where: short stacking energy: -281.743 Base-Backbone interact. energy: 0.923 local terms energy: -338.826314 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1603.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.074078 (E_RNA) where: Base-Base interactions energy: -1102.195 where: short stacking energy: -475.943 Base-Backbone interact. energy: -4.229 local terms energy: -498.649363 where: bonds (distance) C4'-P energy: -87.889 bonds (distance) P-C4' energy: -88.152 flat angles C4'-P-C4' energy: -106.899 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -140.957 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1539.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.178764 (E_RNA) where: Base-Base interactions energy: -1056.939 where: short stacking energy: -450.486 Base-Backbone interact. energy: -1.292 local terms energy: -481.948261 where: bonds (distance) C4'-P energy: -98.707 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -94.811 flat angles P-C4'-P energy: -70.813 tors. eta vs tors. theta energy: -121.764 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1449.317519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.317519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.428723 (E_RNA) where: Base-Base interactions energy: -981.218 where: short stacking energy: -430.925 Base-Backbone interact. energy: -2.427 local terms energy: -466.783758 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -76.932 flat angles C4'-P-C4' energy: -103.287 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -134.878 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1406.214887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.214887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.546933 (E_RNA) where: Base-Base interactions energy: -963.723 where: short stacking energy: -418.635 Base-Backbone interact. energy: -1.308 local terms energy: -444.516783 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -121.527 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1343.594551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.594551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.996912 (E_RNA) where: Base-Base interactions energy: -929.326 where: short stacking energy: -408.805 Base-Backbone interact. energy: -1.419 local terms energy: -414.251911 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -81.313 flat angles C4'-P-C4' energy: -89.696 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -120.839 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1345.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.148448 (E_RNA) where: Base-Base interactions energy: -932.310 where: short stacking energy: -394.507 Base-Backbone interact. energy: 4.723 local terms energy: -419.561719 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -81.647 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -64.071 tors. eta vs tors. theta energy: -111.469 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1292.328849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.328849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.108010 (E_RNA) where: Base-Base interactions energy: -916.801 where: short stacking energy: -399.357 Base-Backbone interact. energy: -0.648 local terms energy: -376.658717 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -73.501 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1194.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.609021 (E_RNA) where: Base-Base interactions energy: -817.605 where: short stacking energy: -342.243 Base-Backbone interact. energy: 0.440 local terms energy: -378.443916 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -75.938 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -90.536 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1119.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.797975 (E_RNA) where: Base-Base interactions energy: -767.519 where: short stacking energy: -307.444 Base-Backbone interact. energy: 0.430 local terms energy: -354.708989 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -78.001 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -992.493989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.493989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.475565 (E_RNA) where: Base-Base interactions energy: -691.019 where: short stacking energy: -277.520 Base-Backbone interact. energy: -1.775 local terms energy: -302.681469 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1607.054140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.054140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.288675 (E_RNA) where: Base-Base interactions energy: -1133.708 where: short stacking energy: -480.213 Base-Backbone interact. energy: 0.689 local terms energy: -476.269980 where: bonds (distance) C4'-P energy: -87.539 bonds (distance) P-C4' energy: -88.233 flat angles C4'-P-C4' energy: -102.156 flat angles P-C4'-P energy: -66.156 tors. eta vs tors. theta energy: -132.185 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1554.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.007131 (E_RNA) where: Base-Base interactions energy: -1068.812 where: short stacking energy: -473.237 Base-Backbone interact. energy: 2.219 local terms energy: -490.414214 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -89.525 flat angles C4'-P-C4' energy: -100.554 flat angles P-C4'-P energy: -75.790 tors. eta vs tors. theta energy: -136.835 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1494.270935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.270935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.482324 (E_RNA) where: Base-Base interactions energy: -1033.453 where: short stacking energy: -457.009 Base-Backbone interact. energy: 1.282 local terms energy: -466.311259 where: bonds (distance) C4'-P energy: -87.774 bonds (distance) P-C4' energy: -81.259 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -127.144 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1409.059714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.729661 (E_RNA) where: Base-Base interactions energy: -961.085 where: short stacking energy: -427.819 Base-Backbone interact. energy: -1.370 local terms energy: -452.275124 where: bonds (distance) C4'-P energy: -90.801 bonds (distance) P-C4' energy: -89.297 flat angles C4'-P-C4' energy: -104.723 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -128.629 Dist. restrs. and SS energy: 5.670 (S_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: 223 Temperature: 1.100000 Total energy: -1345.287212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.287212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.765437 (E_RNA) where: Base-Base interactions energy: -913.177 where: short stacking energy: -400.254 Base-Backbone interact. energy: -0.605 local terms energy: -432.983473 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -85.591 flat angles C4'-P-C4' energy: -90.846 flat angles P-C4'-P energy: -61.095 tors. eta vs tors. theta energy: -114.008 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1240.102483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.102483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.802032 (E_RNA) where: Base-Base interactions energy: -863.437 where: short stacking energy: -362.164 Base-Backbone interact. energy: -1.120 local terms energy: -376.245689 where: bonds (distance) C4'-P energy: -85.727 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -92.103 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1253.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.412272 (E_RNA) where: Base-Base interactions energy: -841.077 where: short stacking energy: -365.201 Base-Backbone interact. energy: -0.235 local terms energy: -413.100207 where: bonds (distance) C4'-P energy: -99.343 bonds (distance) P-C4' energy: -78.685 flat angles C4'-P-C4' energy: -93.444 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -92.288 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1217.126160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.126160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.706479 (E_RNA) where: Base-Base interactions energy: -844.071 where: short stacking energy: -363.313 Base-Backbone interact. energy: -2.191 local terms energy: -372.444104 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -85.971 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -88.105 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1161.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.329378 (E_RNA) where: Base-Base interactions energy: -779.327 where: short stacking energy: -331.503 Base-Backbone interact. energy: 0.268 local terms energy: -384.271311 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -99.040 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1058.649996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.649996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.355879 (E_RNA) where: Base-Base interactions energy: -726.277 where: short stacking energy: -299.279 Base-Backbone interact. energy: 3.878 local terms energy: -337.957014 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -78.872 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1604.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.521614 (E_RNA) where: Base-Base interactions energy: -1112.582 where: short stacking energy: -474.609 Base-Backbone interact. energy: -0.391 local terms energy: -492.549087 where: bonds (distance) C4'-P energy: -92.143 bonds (distance) P-C4' energy: -96.371 flat angles C4'-P-C4' energy: -108.637 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -131.760 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1518.618619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.618619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.800247 (E_RNA) where: Base-Base interactions energy: -1058.314 where: short stacking energy: -453.552 Base-Backbone interact. energy: 0.234 local terms energy: -461.720148 where: bonds (distance) C4'-P energy: -92.091 bonds (distance) P-C4' energy: -87.101 flat angles C4'-P-C4' energy: -93.768 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -126.022 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1485.892146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.892146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.377631 (E_RNA) where: Base-Base interactions energy: -1025.679 where: short stacking energy: -459.700 Base-Backbone interact. energy: -0.326 local terms energy: -463.372985 where: bonds (distance) C4'-P energy: -86.552 bonds (distance) P-C4' energy: -86.642 flat angles C4'-P-C4' energy: -95.905 flat angles P-C4'-P energy: -61.163 tors. eta vs tors. theta energy: -133.110 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1387.959906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.959906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.129933 (E_RNA) where: Base-Base interactions energy: -959.439 where: short stacking energy: -428.558 Base-Backbone interact. energy: 1.861 local terms energy: -432.551685 where: bonds (distance) C4'-P energy: -72.252 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -116.570 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1356.553015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.553015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.639235 (E_RNA) where: Base-Base interactions energy: -928.351 where: short stacking energy: -405.227 Base-Backbone interact. energy: -0.120 local terms energy: -429.168512 where: bonds (distance) C4'-P energy: -77.795 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -98.054 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -118.899 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1283.331839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.331839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.529628 (E_RNA) where: Base-Base interactions energy: -886.030 where: short stacking energy: -383.721 Base-Backbone interact. energy: 4.941 local terms energy: -403.440816 where: bonds (distance) C4'-P energy: -89.182 bonds (distance) P-C4' energy: -78.099 flat angles C4'-P-C4' energy: -90.008 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -98.448 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1212.462139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.462139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.860315 (E_RNA) where: Base-Base interactions energy: -828.038 where: short stacking energy: -348.421 Base-Backbone interact. energy: -2.059 local terms energy: -383.763185 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -78.404 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1185.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.618495 (E_RNA) where: Base-Base interactions energy: -827.035 where: short stacking energy: -355.577 Base-Backbone interact. energy: 2.455 local terms energy: -364.037929 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -96.483 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1130.103095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.103095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.173510 (E_RNA) where: Base-Base interactions energy: -775.790 where: short stacking energy: -333.268 Base-Backbone interact. energy: -1.428 local terms energy: -354.956183 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -79.866 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1084.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.790308 (E_RNA) where: Base-Base interactions energy: -727.057 where: short stacking energy: -293.033 Base-Backbone interact. energy: 0.518 local terms energy: -359.251690 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1580.031622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.031622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.059718 (E_RNA) where: Base-Base interactions energy: -1101.745 where: short stacking energy: -461.970 Base-Backbone interact. energy: 0.167 local terms energy: -480.481006 where: bonds (distance) C4'-P energy: -76.233 bonds (distance) P-C4' energy: -93.673 flat angles C4'-P-C4' energy: -107.775 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -129.654 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1550.393469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.393469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.687504 (E_RNA) where: Base-Base interactions energy: -1070.612 where: short stacking energy: -470.846 Base-Backbone interact. energy: -0.981 local terms energy: -480.093671 where: bonds (distance) C4'-P energy: -87.259 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -97.942 flat angles P-C4'-P energy: -72.850 tors. eta vs tors. theta energy: -133.686 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1468.192996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.192996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.402265 (E_RNA) where: Base-Base interactions energy: -996.839 where: short stacking energy: -452.619 Base-Backbone interact. energy: -1.015 local terms energy: -471.547639 where: bonds (distance) C4'-P energy: -82.070 bonds (distance) P-C4' energy: -95.956 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -70.486 tors. eta vs tors. theta energy: -129.951 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1391.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.998205 (E_RNA) where: Base-Base interactions energy: -948.451 where: short stacking energy: -403.753 Base-Backbone interact. energy: -0.663 local terms energy: -443.884383 where: bonds (distance) C4'-P energy: -84.883 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -92.940 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -115.665 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1371.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.494001 (E_RNA) where: Base-Base interactions energy: -966.258 where: short stacking energy: -413.387 Base-Backbone interact. energy: 3.468 local terms energy: -410.704090 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -102.547 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -120.565 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1297.250773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.250773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.002779 (E_RNA) where: Base-Base interactions energy: -898.805 where: short stacking energy: -384.427 Base-Backbone interact. energy: -1.384 local terms energy: -399.814187 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -87.378 flat angles C4'-P-C4' energy: -89.839 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -104.866 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1263.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.930890 (E_RNA) where: Base-Base interactions energy: -869.368 where: short stacking energy: -346.173 Base-Backbone interact. energy: 0.231 local terms energy: -396.793611 where: bonds (distance) C4'-P energy: -80.782 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. 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: -1206.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.196128 (E_RNA) where: Base-Base interactions energy: -824.860 where: short stacking energy: -357.814 Base-Backbone interact. energy: -3.102 local terms energy: -379.234765 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -84.772 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1126.565159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.565159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.658478 (E_RNA) where: Base-Base interactions energy: -790.872 where: short stacking energy: -334.546 Base-Backbone interact. energy: -0.658 local terms energy: -338.128101 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1077.096787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.096787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.193433 (E_RNA) where: Base-Base interactions energy: -724.717 where: short stacking energy: -307.077 Base-Backbone interact. energy: 4.265 local terms energy: -358.741358 where: bonds (distance) C4'-P energy: -84.694 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1603.486804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.486804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.113409 (E_RNA) where: Base-Base interactions energy: -1098.662 where: short stacking energy: -476.445 Base-Backbone interact. energy: -1.017 local terms energy: -505.434632 where: bonds (distance) C4'-P energy: -87.567 bonds (distance) P-C4' energy: -101.293 flat angles C4'-P-C4' energy: -108.394 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -129.849 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1548.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.946102 (E_RNA) where: Base-Base interactions energy: -1069.108 where: short stacking energy: -466.921 Base-Backbone interact. energy: -1.483 local terms energy: -478.355665 where: bonds (distance) C4'-P energy: -86.908 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -108.805 flat angles P-C4'-P energy: -72.691 tors. eta vs tors. theta energy: -127.120 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1463.471353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.471353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.815669 (E_RNA) where: Base-Base interactions energy: -1007.217 where: short stacking energy: -452.224 Base-Backbone interact. energy: -0.824 local terms energy: -456.774099 where: bonds (distance) C4'-P energy: -78.315 bonds (distance) P-C4' energy: -93.433 flat angles C4'-P-C4' energy: -105.027 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -127.199 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1441.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.658442 (E_RNA) where: Base-Base interactions energy: -987.359 where: short stacking energy: -434.542 Base-Backbone interact. energy: -0.857 local terms energy: -454.442061 where: bonds (distance) C4'-P energy: -89.935 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -128.257 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1372.252515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.252515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.789015 (E_RNA) where: Base-Base interactions energy: -918.556 where: short stacking energy: -391.448 Base-Backbone interact. energy: 1.159 local terms energy: -456.391601 where: bonds (distance) C4'-P energy: -79.470 bonds (distance) P-C4' energy: -88.551 flat angles C4'-P-C4' energy: -98.774 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -121.254 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1322.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.246466 (E_RNA) where: Base-Base interactions energy: -929.172 where: short stacking energy: -401.125 Base-Backbone interact. energy: -1.737 local terms energy: -392.336769 where: bonds (distance) C4'-P energy: -69.647 bonds (distance) P-C4' energy: -74.326 flat angles C4'-P-C4' energy: -88.207 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -106.188 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1255.745459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.745459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.112885 (E_RNA) where: Base-Base interactions energy: -856.317 where: short stacking energy: -345.394 Base-Backbone interact. energy: -1.337 local terms energy: -399.458872 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -76.825 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -70.395 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1203.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.183926 (E_RNA) where: Base-Base interactions energy: -828.226 where: short stacking energy: -355.466 Base-Backbone interact. energy: -2.461 local terms energy: -374.496987 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -96.252 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1123.886595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.886595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.361117 (E_RNA) where: Base-Base interactions energy: -754.908 where: short stacking energy: -313.820 Base-Backbone interact. energy: -2.212 local terms energy: -368.241115 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -80.884 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1051.506377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.506377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.662472 (E_RNA) where: Base-Base interactions energy: -708.791 where: short stacking energy: -279.945 Base-Backbone interact. energy: -0.222 local terms energy: -343.648527 where: bonds (distance) C4'-P energy: -88.590 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 1.156 (S_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: 227 Temperature: 0.900000 Total energy: -1589.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.976036 (E_RNA) where: Base-Base interactions energy: -1092.065 where: short stacking energy: -469.445 Base-Backbone interact. energy: -1.608 local terms energy: -498.302866 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -101.901 flat angles C4'-P-C4' energy: -100.793 flat angles P-C4'-P energy: -64.528 tors. eta vs tors. theta energy: -137.414 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1540.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.864615 (E_RNA) where: Base-Base interactions energy: -1071.823 where: short stacking energy: -458.134 Base-Backbone interact. energy: -0.866 local terms energy: -469.175917 where: bonds (distance) C4'-P energy: -82.207 bonds (distance) P-C4' energy: -90.309 flat angles C4'-P-C4' energy: -96.959 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -131.205 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1432.436111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.436111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.305865 (E_RNA) where: Base-Base interactions energy: -979.362 where: short stacking energy: -428.500 Base-Backbone interact. energy: -3.162 local terms energy: -450.781729 where: bonds (distance) C4'-P energy: -70.919 bonds (distance) P-C4' energy: -89.130 flat angles C4'-P-C4' energy: -107.450 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -113.142 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1409.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.576202 (E_RNA) where: Base-Base interactions energy: -968.970 where: short stacking energy: -421.848 Base-Backbone interact. energy: 5.984 local terms energy: -448.590172 where: bonds (distance) C4'-P energy: -81.563 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -103.074 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -120.577 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1368.248892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.248892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.565725 (E_RNA) where: Base-Base interactions energy: -949.546 where: short stacking energy: -409.017 Base-Backbone interact. energy: 2.761 local terms energy: -424.780065 where: bonds (distance) C4'-P energy: -77.560 bonds (distance) P-C4' energy: -88.135 flat angles C4'-P-C4' energy: -90.249 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -118.584 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1263.761871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.761871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.433777 (E_RNA) where: Base-Base interactions energy: -857.406 where: short stacking energy: -369.519 Base-Backbone interact. energy: 1.682 local terms energy: -409.709624 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -81.003 flat angles C4'-P-C4' energy: -92.835 flat angles P-C4'-P energy: -60.334 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1232.972773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.972773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.924205 (E_RNA) where: Base-Base interactions energy: -855.096 where: short stacking energy: -344.532 Base-Backbone interact. energy: -1.998 local terms energy: -377.829744 where: bonds (distance) C4'-P energy: -81.136 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -102.434 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. 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: -1199.185466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.185466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.506667 (E_RNA) where: Base-Base interactions energy: -817.780 where: short stacking energy: -355.657 Base-Backbone interact. energy: -0.808 local terms energy: -382.918496 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -75.361 flat angles C4'-P-C4' energy: -89.873 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -102.856 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1123.335835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.335835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.154124 (E_RNA) where: Base-Base interactions energy: -760.001 where: short stacking energy: -304.172 Base-Backbone interact. energy: -0.663 local terms energy: -365.489879 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -87.157 flat angles P-C4'-P energy: -64.191 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1036.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.192912 (E_RNA) where: Base-Base interactions energy: -706.123 where: short stacking energy: -292.463 Base-Backbone interact. energy: 5.843 local terms energy: -339.912372 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -88.368 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1574.362243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.362243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.517770 (E_RNA) where: Base-Base interactions energy: -1086.909 where: short stacking energy: -453.463 Base-Backbone interact. energy: 0.453 local terms energy: -490.061302 where: bonds (distance) C4'-P energy: -93.142 bonds (distance) P-C4' energy: -89.990 flat angles C4'-P-C4' energy: -109.867 flat angles P-C4'-P energy: -72.345 tors. eta vs tors. theta energy: -124.718 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1560.248851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.248851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.868684 (E_RNA) where: Base-Base interactions energy: -1085.122 where: short stacking energy: -460.540 Base-Backbone interact. energy: -0.579 local terms energy: -476.167148 where: bonds (distance) C4'-P energy: -91.583 bonds (distance) P-C4' energy: -82.128 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -66.791 tors. eta vs tors. theta energy: -135.477 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1441.244595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.244595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.125131 (E_RNA) where: Base-Base interactions energy: -979.305 where: short stacking energy: -426.169 Base-Backbone interact. energy: -1.824 local terms energy: -460.996362 where: bonds (distance) C4'-P energy: -91.096 bonds (distance) P-C4' energy: -90.767 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -67.646 tors. eta vs tors. theta energy: -122.402 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1424.899955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.899955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.531669 (E_RNA) where: Base-Base interactions energy: -975.104 where: short stacking energy: -419.506 Base-Backbone interact. energy: 1.307 local terms energy: -451.734144 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -124.832 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1346.922734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.922734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.995996 (E_RNA) where: Base-Base interactions energy: -933.823 where: short stacking energy: -412.428 Base-Backbone interact. energy: 2.173 local terms energy: -417.346386 where: bonds (distance) C4'-P energy: -74.051 bonds (distance) P-C4' energy: -76.840 flat angles C4'-P-C4' energy: -97.757 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -106.409 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1276.752268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.752268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.212530 (E_RNA) where: Base-Base interactions energy: -894.203 where: short stacking energy: -381.177 Base-Backbone interact. energy: -0.563 local terms energy: -383.446606 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -77.886 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -98.501 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1259.191840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.191840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.318714 (E_RNA) where: Base-Base interactions energy: -847.664 where: short stacking energy: -378.127 Base-Backbone interact. energy: 2.749 local terms energy: -415.403718 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -84.417 flat angles C4'-P-C4' energy: -97.221 flat angles P-C4'-P energy: -61.639 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1187.763416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.763416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.428631 (E_RNA) where: Base-Base interactions energy: -804.716 where: short stacking energy: -326.855 Base-Backbone interact. energy: -3.022 local terms energy: -381.690800 where: bonds (distance) C4'-P energy: -85.985 bonds (distance) P-C4' energy: -76.290 flat angles C4'-P-C4' energy: -88.262 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1135.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.580637 (E_RNA) where: Base-Base interactions energy: -766.685 where: short stacking energy: -316.026 Base-Backbone interact. energy: -1.260 local terms energy: -368.636099 where: bonds (distance) C4'-P energy: -69.941 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1081.441058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.441058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.609599 (E_RNA) where: Base-Base interactions energy: -744.243 where: short stacking energy: -300.025 Base-Backbone interact. energy: -0.192 local terms energy: -339.174314 where: bonds (distance) C4'-P energy: -81.945 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1588.324395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.324395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.885084 (E_RNA) where: Base-Base interactions energy: -1097.741 where: short stacking energy: -476.313 Base-Backbone interact. energy: -1.883 local terms energy: -491.261515 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -112.313 flat angles P-C4'-P energy: -73.707 tors. eta vs tors. theta energy: -138.455 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1532.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.467663 (E_RNA) where: Base-Base interactions energy: -1054.369 where: short stacking energy: -466.163 Base-Backbone interact. energy: -0.328 local terms energy: -478.770632 where: bonds (distance) C4'-P energy: -93.040 bonds (distance) P-C4' energy: -96.605 flat angles C4'-P-C4' energy: -97.482 flat angles P-C4'-P energy: -62.131 tors. eta vs tors. theta energy: -129.512 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1442.756750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.756750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.219238 (E_RNA) where: Base-Base interactions energy: -999.012 where: short stacking energy: -426.367 Base-Backbone interact. energy: -4.237 local terms energy: -440.970450 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -99.434 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1380.120607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.120607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.748149 (E_RNA) where: Base-Base interactions energy: -933.982 where: short stacking energy: -402.676 Base-Backbone interact. energy: -0.562 local terms energy: -449.203646 where: bonds (distance) C4'-P energy: -92.402 bonds (distance) P-C4' energy: -91.145 flat angles C4'-P-C4' energy: -88.904 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -121.650 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1324.288354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.288354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.784678 (E_RNA) where: Base-Base interactions energy: -892.344 where: short stacking energy: -387.062 Base-Backbone interact. energy: -1.246 local terms energy: -432.194627 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -88.046 flat angles C4'-P-C4' energy: -102.851 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -112.707 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1257.797198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.797198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.515784 (E_RNA) where: Base-Base interactions energy: -853.690 where: short stacking energy: -390.092 Base-Backbone interact. energy: 1.020 local terms energy: -407.845281 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -90.504 flat angles C4'-P-C4' energy: -94.017 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -99.241 Dist. restrs. and SS energy: 2.719 (S_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: -1230.664246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.664246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.926774 (E_RNA) where: Base-Base interactions energy: -829.680 where: short stacking energy: -353.753 Base-Backbone interact. energy: -0.437 local terms energy: -402.809654 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -93.785 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1183.327621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.327621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.891682 (E_RNA) where: Base-Base interactions energy: -813.689 where: short stacking energy: -343.641 Base-Backbone interact. energy: 2.345 local terms energy: -375.547829 where: bonds (distance) C4'-P energy: -60.960 bonds (distance) P-C4' energy: -86.708 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -65.587 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1094.017327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.017327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.210382 (E_RNA) where: Base-Base interactions energy: -738.131 where: short stacking energy: -302.117 Base-Backbone interact. energy: 1.631 local terms energy: -358.710583 where: bonds (distance) C4'-P energy: -76.337 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1059.769203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.769203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.950066 (E_RNA) where: Base-Base interactions energy: -733.937 where: short stacking energy: -313.246 Base-Backbone interact. energy: -1.342 local terms energy: -328.670639 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 4.181 (S_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: 230 Temperature: 0.900000 Total energy: -1561.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.173600 (E_RNA) where: Base-Base interactions energy: -1082.108 where: short stacking energy: -464.518 Base-Backbone interact. energy: -1.515 local terms energy: -479.550597 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -79.599 flat angles C4'-P-C4' energy: -98.392 flat angles P-C4'-P energy: -75.937 tors. eta vs tors. theta energy: -137.203 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1557.558371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.558371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.976241 (E_RNA) where: Base-Base interactions energy: -1076.929 where: short stacking energy: -465.543 Base-Backbone interact. energy: -1.568 local terms energy: -481.479551 where: bonds (distance) C4'-P energy: -83.186 bonds (distance) P-C4' energy: -95.751 flat angles C4'-P-C4' energy: -92.541 flat angles P-C4'-P energy: -66.532 tors. eta vs tors. theta energy: -143.469 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1418.257164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.257164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.088301 (E_RNA) where: Base-Base interactions energy: -979.106 where: short stacking energy: -415.899 Base-Backbone interact. energy: -0.963 local terms energy: -439.019375 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -67.171 tors. eta vs tors. theta energy: -122.485 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1375.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.935953 (E_RNA) where: Base-Base interactions energy: -946.658 where: short stacking energy: -386.244 Base-Backbone interact. energy: -0.775 local terms energy: -429.502685 where: bonds (distance) C4'-P energy: -82.125 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -93.337 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -107.692 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1345.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.358128 (E_RNA) where: Base-Base interactions energy: -939.785 where: short stacking energy: -391.067 Base-Backbone interact. energy: -1.306 local terms energy: -406.267372 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -84.853 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -104.024 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1282.878266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.878266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.367525 (E_RNA) where: Base-Base interactions energy: -865.767 where: short stacking energy: -368.422 Base-Backbone interact. energy: 2.041 local terms energy: -421.641920 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -76.860 flat angles C4'-P-C4' energy: -95.026 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -99.581 Dist. restrs. and SS energy: 2.489 (S_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: 230 Temperature: 1.200000 Total energy: -1242.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.893623 (E_RNA) where: Base-Base interactions energy: -855.443 where: short stacking energy: -382.885 Base-Backbone interact. energy: -0.463 local terms energy: -387.987896 where: bonds (distance) C4'-P energy: -87.670 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -58.372 tors. eta vs tors. theta energy: -91.319 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1235.129173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.129173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.587849 (E_RNA) where: Base-Base interactions energy: -846.470 where: short stacking energy: -356.357 Base-Backbone interact. energy: 3.301 local terms energy: -393.419402 where: bonds (distance) C4'-P energy: -82.620 bonds (distance) P-C4' energy: -81.158 flat angles C4'-P-C4' energy: -92.512 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1118.502593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.502593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.021973 (E_RNA) where: Base-Base interactions energy: -780.969 where: short stacking energy: -336.760 Base-Backbone interact. energy: 0.256 local terms energy: -338.309277 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -81.298 flat angles C4'-P-C4' energy: -81.498 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1129.069043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.069043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.281200 (E_RNA) where: Base-Base interactions energy: -772.281 where: short stacking energy: -322.016 Base-Backbone interact. energy: 2.839 local terms energy: -360.838463 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1571.544295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.544295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.283619 (E_RNA) where: Base-Base interactions energy: -1105.863 where: short stacking energy: -472.370 Base-Backbone interact. energy: -2.792 local terms energy: -464.629336 where: bonds (distance) C4'-P energy: -88.758 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -131.812 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1560.730687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.830782 (E_RNA) where: Base-Base interactions energy: -1092.741 where: short stacking energy: -482.623 Base-Backbone interact. energy: -3.049 local terms energy: -467.040913 where: bonds (distance) C4'-P energy: -90.897 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -93.779 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -133.698 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1430.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.586554 (E_RNA) where: Base-Base interactions energy: -992.723 where: short stacking energy: -442.149 Base-Backbone interact. energy: -1.895 local terms energy: -436.969041 where: bonds (distance) C4'-P energy: -80.182 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -100.839 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -125.620 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1410.740418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.740418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.454418 (E_RNA) where: Base-Base interactions energy: -975.860 where: short stacking energy: -406.282 Base-Backbone interact. energy: 0.842 local terms energy: -437.436476 where: bonds (distance) C4'-P energy: -84.387 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -90.198 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -121.122 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1376.025929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.025929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.425619 (E_RNA) where: Base-Base interactions energy: -946.323 where: short stacking energy: -399.124 Base-Backbone interact. energy: 2.607 local terms energy: -433.709818 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -89.277 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -76.510 tors. eta vs tors. theta energy: -97.709 Dist. restrs. and SS energy: 1.400 (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: 231 Temperature: 1.150000 Total energy: -1249.069259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.069259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.044387 (E_RNA) where: Base-Base interactions energy: -840.752 where: short stacking energy: -377.491 Base-Backbone interact. energy: -0.633 local terms energy: -410.659434 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -81.676 flat angles C4'-P-C4' energy: -94.047 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1237.917724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.917724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.450096 (E_RNA) where: Base-Base interactions energy: -831.225 where: short stacking energy: -354.400 Base-Backbone interact. energy: -0.867 local terms energy: -409.357539 where: bonds (distance) C4'-P energy: -84.696 bonds (distance) P-C4' energy: -83.888 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1220.129390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.129390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.178272 (E_RNA) where: Base-Base interactions energy: -838.800 where: short stacking energy: -351.020 Base-Backbone interact. energy: -0.635 local terms energy: -382.743061 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1106.934621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.934621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.425977 (E_RNA) where: Base-Base interactions energy: -768.463 where: short stacking energy: -293.118 Base-Backbone interact. energy: 1.473 local terms energy: -341.436766 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1107.908102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.908102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.622343 (E_RNA) where: Base-Base interactions energy: -774.283 where: short stacking energy: -335.676 Base-Backbone interact. energy: -1.466 local terms energy: -334.872974 where: bonds (distance) C4'-P energy: -78.220 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -87.785 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1593.639566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.639566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.164689 (E_RNA) where: Base-Base interactions energy: -1095.924 where: short stacking energy: -453.376 Base-Backbone interact. energy: -3.296 local terms energy: -496.944698 where: bonds (distance) C4'-P energy: -90.494 bonds (distance) P-C4' energy: -98.908 flat angles C4'-P-C4' energy: -105.683 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -134.398 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1558.083658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.083658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.880771 (E_RNA) where: Base-Base interactions energy: -1086.098 where: short stacking energy: -456.355 Base-Backbone interact. energy: -2.099 local terms energy: -470.683675 where: bonds (distance) C4'-P energy: -94.779 bonds (distance) P-C4' energy: -95.793 flat angles C4'-P-C4' energy: -95.700 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -127.213 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1403.525995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.525995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.510890 (E_RNA) where: Base-Base interactions energy: -951.334 where: short stacking energy: -405.151 Base-Backbone interact. energy: -0.930 local terms energy: -452.246308 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -84.686 flat angles C4'-P-C4' energy: -98.038 flat angles P-C4'-P energy: -68.170 tors. eta vs tors. theta energy: -115.874 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1379.126257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.126257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.314100 (E_RNA) where: Base-Base interactions energy: -949.072 where: short stacking energy: -411.612 Base-Backbone interact. energy: -1.947 local terms energy: -429.295524 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -82.937 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -114.524 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1355.929386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.929386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.370385 (E_RNA) where: Base-Base interactions energy: -962.648 where: short stacking energy: -404.465 Base-Backbone interact. energy: 4.370 local terms energy: -399.092278 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -59.029 tors. eta vs tors. theta energy: -109.793 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1280.039754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.645948 (E_RNA) where: Base-Base interactions energy: -842.605 where: short stacking energy: -349.707 Base-Backbone interact. energy: -0.926 local terms energy: -438.114665 where: bonds (distance) C4'-P energy: -93.247 bonds (distance) P-C4' energy: -85.689 flat angles C4'-P-C4' energy: -97.546 flat angles P-C4'-P energy: -63.126 tors. eta vs tors. theta energy: -98.506 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1248.912612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.029123 (E_RNA) where: Base-Base interactions energy: -864.431 where: short stacking energy: -363.066 Base-Backbone interact. energy: 0.069 local terms energy: -386.666843 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -75.935 flat angles C4'-P-C4' energy: -80.041 flat angles P-C4'-P energy: -54.050 tors. eta vs tors. theta energy: -93.582 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1226.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.778336 (E_RNA) where: Base-Base interactions energy: -848.388 where: short stacking energy: -360.927 Base-Backbone interact. energy: -1.827 local terms energy: -378.563137 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -81.392 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1118.510798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.510798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.081163 (E_RNA) where: Base-Base interactions energy: -764.809 where: short stacking energy: -313.053 Base-Backbone interact. energy: 1.085 local terms energy: -356.357388 where: bonds (distance) C4'-P energy: -81.480 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1099.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.578852 (E_RNA) where: Base-Base interactions energy: -742.952 where: short stacking energy: -307.621 Base-Backbone interact. energy: 1.942 local terms energy: -360.569378 where: bonds (distance) C4'-P energy: -80.970 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 2.508 (S_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: 233 Temperature: 0.900000 Total energy: -1576.963677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.963677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.714117 (E_RNA) where: Base-Base interactions energy: -1075.363 where: short stacking energy: -465.063 Base-Backbone interact. energy: -1.237 local terms energy: -502.114608 where: bonds (distance) C4'-P energy: -88.526 bonds (distance) P-C4' energy: -98.188 flat angles C4'-P-C4' energy: -101.304 flat angles P-C4'-P energy: -72.045 tors. eta vs tors. theta energy: -142.051 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1571.640346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.640346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.057205 (E_RNA) where: Base-Base interactions energy: -1092.382 where: short stacking energy: -474.737 Base-Backbone interact. energy: -1.805 local terms energy: -478.869978 where: bonds (distance) C4'-P energy: -87.437 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -102.774 flat angles P-C4'-P energy: -70.618 tors. eta vs tors. theta energy: -133.342 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1431.954663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.954663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.482240 (E_RNA) where: Base-Base interactions energy: -972.222 where: short stacking energy: -443.829 Base-Backbone interact. energy: 0.279 local terms energy: -461.538842 where: bonds (distance) C4'-P energy: -97.535 bonds (distance) P-C4' energy: -96.342 flat angles C4'-P-C4' energy: -87.011 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -121.371 Dist. restrs. and SS energy: 1.528 (S_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: 233 Temperature: 1.050000 Total energy: -1400.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.627600 (E_RNA) where: Base-Base interactions energy: -963.572 where: short stacking energy: -444.863 Base-Backbone interact. energy: 3.174 local terms energy: -442.230196 where: bonds (distance) C4'-P energy: -81.296 bonds (distance) P-C4' energy: -79.563 flat angles C4'-P-C4' energy: -96.687 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -122.240 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1364.817236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.817236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.906565 (E_RNA) where: Base-Base interactions energy: -946.022 where: short stacking energy: -392.324 Base-Backbone interact. energy: -0.863 local terms energy: -420.021723 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -93.860 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -110.559 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1296.185549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.185549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.867310 (E_RNA) where: Base-Base interactions energy: -863.047 where: short stacking energy: -385.057 Base-Backbone interact. energy: -2.066 local terms energy: -433.754430 where: bonds (distance) C4'-P energy: -85.826 bonds (distance) P-C4' energy: -94.118 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -109.353 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1236.618235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.618235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.634448 (E_RNA) where: Base-Base interactions energy: -841.616 where: short stacking energy: -355.778 Base-Backbone interact. energy: -0.097 local terms energy: -396.921728 where: bonds (distance) C4'-P energy: -85.363 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: 2.016 (S_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: 233 Temperature: 1.250000 Total energy: -1188.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.150590 (E_RNA) where: Base-Base interactions energy: -790.299 where: short stacking energy: -330.953 Base-Backbone interact. energy: -0.430 local terms energy: -399.421175 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -85.581 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -65.165 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1088.535056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.535056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.742819 (E_RNA) where: Base-Base interactions energy: -742.156 where: short stacking energy: -310.065 Base-Backbone interact. energy: -1.190 local terms energy: -346.396737 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -77.225 flat angles C4'-P-C4' energy: -89.591 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1051.513924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.513924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.201337 (E_RNA) where: Base-Base interactions energy: -726.889 where: short stacking energy: -287.804 Base-Backbone interact. energy: -1.381 local terms energy: -325.930793 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1590.498254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.498254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.732881 (E_RNA) where: Base-Base interactions energy: -1093.626 where: short stacking energy: -486.056 Base-Backbone interact. energy: -0.998 local terms energy: -498.108071 where: bonds (distance) C4'-P energy: -83.045 bonds (distance) P-C4' energy: -94.534 flat angles C4'-P-C4' energy: -110.670 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -135.947 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1552.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.756378 (E_RNA) where: Base-Base interactions energy: -1047.122 where: short stacking energy: -464.066 Base-Backbone interact. energy: -1.603 local terms energy: -506.031819 where: bonds (distance) C4'-P energy: -89.420 bonds (distance) P-C4' energy: -95.433 flat angles C4'-P-C4' energy: -107.019 flat angles P-C4'-P energy: -72.763 tors. eta vs tors. theta energy: -141.397 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1439.969981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.969981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.075924 (E_RNA) where: Base-Base interactions energy: -958.427 where: short stacking energy: -431.104 Base-Backbone interact. energy: -0.179 local terms energy: -483.470304 where: bonds (distance) C4'-P energy: -92.654 bonds (distance) P-C4' energy: -96.128 flat angles C4'-P-C4' energy: -102.007 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -128.250 Dist. restrs. and SS energy: 2.106 (S_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: 234 Temperature: 1.050000 Total energy: -1429.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.527041 (E_RNA) where: Base-Base interactions energy: -981.321 where: short stacking energy: -421.814 Base-Backbone interact. energy: -2.038 local terms energy: -449.167299 where: bonds (distance) C4'-P energy: -88.001 bonds (distance) P-C4' energy: -76.970 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -125.942 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1370.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.516819 (E_RNA) where: Base-Base interactions energy: -930.338 where: short stacking energy: -384.052 Base-Backbone interact. energy: -2.131 local terms energy: -440.046953 where: bonds (distance) C4'-P energy: -91.071 bonds (distance) P-C4' energy: -94.152 flat angles C4'-P-C4' energy: -90.313 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -107.397 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1260.117901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.117901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.236270 (E_RNA) where: Base-Base interactions energy: -860.587 where: short stacking energy: -358.542 Base-Backbone interact. energy: 0.330 local terms energy: -400.978839 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -86.419 flat angles C4'-P-C4' energy: -90.692 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1218.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.758917 (E_RNA) where: Base-Base interactions energy: -843.967 where: short stacking energy: -360.025 Base-Backbone interact. energy: -0.405 local terms energy: -375.387078 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -91.653 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -90.011 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1145.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.665778 (E_RNA) where: Base-Base interactions energy: -779.982 where: short stacking energy: -308.923 Base-Backbone interact. energy: 1.393 local terms energy: -368.076796 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1087.316124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.316124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.204467 (E_RNA) where: Base-Base interactions energy: -747.838 where: short stacking energy: -309.039 Base-Backbone interact. energy: -0.702 local terms energy: -341.664601 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -78.624 flat angles C4'-P-C4' energy: -87.199 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1081.530859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.377314 (E_RNA) where: Base-Base interactions energy: -729.524 where: short stacking energy: -293.508 Base-Backbone interact. energy: -0.261 local terms energy: -353.592015 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -91.675 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: 1.846 (S_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: 235 Temperature: 0.900000 Total energy: -1587.838237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.838237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.017632 (E_RNA) where: Base-Base interactions energy: -1089.168 where: short stacking energy: -469.369 Base-Backbone interact. energy: -1.727 local terms energy: -499.122131 where: bonds (distance) C4'-P energy: -84.119 bonds (distance) P-C4' energy: -92.933 flat angles C4'-P-C4' energy: -109.709 flat angles P-C4'-P energy: -73.604 tors. eta vs tors. theta energy: -138.757 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1564.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.180182 (E_RNA) where: Base-Base interactions energy: -1080.691 where: short stacking energy: -475.645 Base-Backbone interact. energy: 5.495 local terms energy: -490.983327 where: bonds (distance) C4'-P energy: -80.659 bonds (distance) P-C4' energy: -84.482 flat angles C4'-P-C4' energy: -114.034 flat angles P-C4'-P energy: -78.486 tors. eta vs tors. theta energy: -133.323 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1457.941820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.941820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.096184 (E_RNA) where: Base-Base interactions energy: -1000.560 where: short stacking energy: -442.377 Base-Backbone interact. energy: -1.632 local terms energy: -458.904694 where: bonds (distance) C4'-P energy: -90.887 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -96.306 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -128.939 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1417.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.690457 (E_RNA) where: Base-Base interactions energy: -985.465 where: short stacking energy: -418.736 Base-Backbone interact. energy: -0.175 local terms energy: -433.050485 where: bonds (distance) C4'-P energy: -83.153 bonds (distance) P-C4' energy: -91.519 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -112.607 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1350.072111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.072111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.695006 (E_RNA) where: Base-Base interactions energy: -905.354 where: short stacking energy: -400.126 Base-Backbone interact. energy: -2.231 local terms energy: -444.110067 where: bonds (distance) C4'-P energy: -85.995 bonds (distance) P-C4' energy: -79.108 flat angles C4'-P-C4' energy: -108.469 flat angles P-C4'-P energy: -61.884 tors. eta vs tors. theta energy: -108.654 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1274.947919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.947919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.995684 (E_RNA) where: Base-Base interactions energy: -878.688 where: short stacking energy: -354.726 Base-Backbone interact. energy: 1.462 local terms energy: -400.769987 where: bonds (distance) C4'-P energy: -89.284 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -89.582 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -98.277 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1234.334790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.334790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.875829 (E_RNA) where: Base-Base interactions energy: -820.097 where: short stacking energy: -348.266 Base-Backbone interact. energy: -0.828 local terms energy: -414.951039 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -81.268 flat angles C4'-P-C4' energy: -86.168 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -108.437 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1148.997109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.997109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.977844 (E_RNA) where: Base-Base interactions energy: -778.568 where: short stacking energy: -331.455 Base-Backbone interact. energy: 0.352 local terms energy: -373.762471 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -87.402 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: 2.981 (S_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: 235 Temperature: 1.300000 Total energy: -1147.938761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.938761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.952682 (E_RNA) where: Base-Base interactions energy: -788.651 where: short stacking energy: -317.806 Base-Backbone interact. energy: -0.755 local terms energy: -360.547039 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -98.271 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -80.153 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1112.155630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.771477 (E_RNA) where: Base-Base interactions energy: -742.769 where: short stacking energy: -306.190 Base-Backbone interact. energy: 1.393 local terms energy: -373.395958 where: bonds (distance) C4'-P energy: -84.132 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -87.795 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: 2.616 (S_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: 236 Temperature: 0.900000 Total energy: -1596.902923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.902923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.151482 (E_RNA) where: Base-Base interactions energy: -1118.139 where: short stacking energy: -454.299 Base-Backbone interact. energy: -4.421 local terms energy: -477.591155 where: bonds (distance) C4'-P energy: -89.949 bonds (distance) P-C4' energy: -94.962 flat angles C4'-P-C4' energy: -104.855 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -127.821 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1557.827553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.827553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.900295 (E_RNA) where: Base-Base interactions energy: -1076.072 where: short stacking energy: -462.919 Base-Backbone interact. energy: -1.669 local terms energy: -485.158688 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -110.354 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -131.270 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1441.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.661183 (E_RNA) where: Base-Base interactions energy: -995.944 where: short stacking energy: -432.648 Base-Backbone interact. energy: 1.499 local terms energy: -449.216886 where: bonds (distance) C4'-P energy: -92.394 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -91.247 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -127.435 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1394.304727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.304727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.783314 (E_RNA) where: Base-Base interactions energy: -954.020 where: short stacking energy: -413.804 Base-Backbone interact. energy: -1.057 local terms energy: -442.706062 where: bonds (distance) C4'-P energy: -84.680 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -96.783 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -128.178 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1345.589310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.589310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.409819 (E_RNA) where: Base-Base interactions energy: -919.156 where: short stacking energy: -382.813 Base-Backbone interact. energy: -2.458 local terms energy: -424.795948 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -97.633 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1320.744689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.744689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.648911 (E_RNA) where: Base-Base interactions energy: -899.137 where: short stacking energy: -365.394 Base-Backbone interact. energy: -1.649 local terms energy: -421.863127 where: bonds (distance) C4'-P energy: -86.684 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1230.961738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.961738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.080938 (E_RNA) where: Base-Base interactions energy: -850.305 where: short stacking energy: -355.365 Base-Backbone interact. energy: 1.548 local terms energy: -383.323797 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1167.674691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.674691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.329296 (E_RNA) where: Base-Base interactions energy: -790.082 where: short stacking energy: -322.087 Base-Backbone interact. energy: 0.446 local terms energy: -380.693130 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -80.321 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1114.921377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.921377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.809635 (E_RNA) where: Base-Base interactions energy: -761.224 where: short stacking energy: -326.490 Base-Backbone interact. energy: 0.384 local terms energy: -356.969035 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1142.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.768392 (E_RNA) where: Base-Base interactions energy: -770.708 where: short stacking energy: -321.661 Base-Backbone interact. energy: 1.748 local terms energy: -376.807636 where: bonds (distance) C4'-P energy: -78.619 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1596.253657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.253657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.426689 (E_RNA) where: Base-Base interactions energy: -1110.422 where: short stacking energy: -483.559 Base-Backbone interact. energy: -1.661 local terms energy: -487.343721 where: bonds (distance) C4'-P energy: -95.324 bonds (distance) P-C4' energy: -91.341 flat angles C4'-P-C4' energy: -103.507 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -143.988 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1548.974175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.974175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.337914 (E_RNA) where: Base-Base interactions energy: -1072.373 where: short stacking energy: -470.519 Base-Backbone interact. energy: -2.598 local terms energy: -475.366759 where: bonds (distance) C4'-P energy: -92.243 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -99.010 flat angles P-C4'-P energy: -71.342 tors. eta vs tors. theta energy: -132.527 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1470.170699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.170699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.050278 (E_RNA) where: Base-Base interactions energy: -1004.541 where: short stacking energy: -442.523 Base-Backbone interact. energy: 1.022 local terms energy: -468.530906 where: bonds (distance) C4'-P energy: -80.045 bonds (distance) P-C4' energy: -93.849 flat angles C4'-P-C4' energy: -107.775 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -133.442 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1419.886633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.886633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.940641 (E_RNA) where: Base-Base interactions energy: -960.745 where: short stacking energy: -431.128 Base-Backbone interact. energy: -1.022 local terms energy: -459.174354 where: bonds (distance) C4'-P energy: -86.155 bonds (distance) P-C4' energy: -86.158 flat angles C4'-P-C4' energy: -103.326 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -122.009 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1327.786136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.786136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.673688 (E_RNA) where: Base-Base interactions energy: -916.414 where: short stacking energy: -398.658 Base-Backbone interact. energy: 3.230 local terms energy: -415.489596 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -86.974 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1304.158321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.158321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.640383 (E_RNA) where: Base-Base interactions energy: -882.563 where: short stacking energy: -385.954 Base-Backbone interact. energy: -0.935 local terms energy: -423.143270 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -96.035 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1232.061352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.061352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.751405 (E_RNA) where: Base-Base interactions energy: -858.486 where: short stacking energy: -378.867 Base-Backbone interact. energy: -1.842 local terms energy: -374.423191 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -94.361 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1155.457792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.457792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.093369 (E_RNA) where: Base-Base interactions energy: -790.103 where: short stacking energy: -341.033 Base-Backbone interact. energy: -2.090 local terms energy: -363.900335 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1122.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.558597 (E_RNA) where: Base-Base interactions energy: -766.480 where: short stacking energy: -317.401 Base-Backbone interact. energy: 2.667 local terms energy: -359.745177 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1096.698698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.698698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.136841 (E_RNA) where: Base-Base interactions energy: -777.522 where: short stacking energy: -313.829 Base-Backbone interact. energy: 0.598 local terms energy: -322.213166 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 2.438 (S_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: 238 Temperature: 0.900000 Total energy: -1600.781862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.781862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.355391 (E_RNA) where: Base-Base interactions energy: -1075.188 where: short stacking energy: -462.705 Base-Backbone interact. energy: -1.044 local terms energy: -526.123566 where: bonds (distance) C4'-P energy: -103.426 bonds (distance) P-C4' energy: -97.225 flat angles C4'-P-C4' energy: -100.353 flat angles P-C4'-P energy: -84.040 tors. eta vs tors. theta energy: -141.080 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1537.804252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.804252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.470777 (E_RNA) where: Base-Base interactions energy: -1069.819 where: short stacking energy: -467.472 Base-Backbone interact. energy: -2.287 local terms energy: -467.365247 where: bonds (distance) C4'-P energy: -82.958 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -101.388 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -133.672 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1446.116735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.116735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.224199 (E_RNA) where: Base-Base interactions energy: -980.257 where: short stacking energy: -430.915 Base-Backbone interact. energy: -1.264 local terms energy: -465.703539 where: bonds (distance) C4'-P energy: -95.819 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -98.732 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -127.291 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1410.219718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.219718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.802110 (E_RNA) where: Base-Base interactions energy: -977.615 where: short stacking energy: -432.195 Base-Backbone interact. energy: -1.105 local terms energy: -433.081700 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -70.905 tors. eta vs tors. theta energy: -129.498 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1307.599607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.599607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.061578 (E_RNA) where: Base-Base interactions energy: -897.228 where: short stacking energy: -383.764 Base-Backbone interact. energy: 2.400 local terms energy: -413.233534 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -81.552 flat angles C4'-P-C4' energy: -105.752 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1270.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.998396 (E_RNA) where: Base-Base interactions energy: -872.876 where: short stacking energy: -366.762 Base-Backbone interact. energy: 0.764 local terms energy: -399.886190 where: bonds (distance) C4'-P energy: -77.229 bonds (distance) P-C4' energy: -81.737 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1213.491086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.491086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.812727 (E_RNA) where: Base-Base interactions energy: -820.066 where: short stacking energy: -361.991 Base-Backbone interact. energy: 0.780 local terms energy: -395.526743 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -85.032 flat angles C4'-P-C4' energy: -88.448 flat angles P-C4'-P energy: -62.959 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1205.941200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.941200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.998974 (E_RNA) where: Base-Base interactions energy: -841.248 where: short stacking energy: -362.951 Base-Backbone interact. energy: -0.112 local terms energy: -365.639078 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -93.167 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1148.038552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.038552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.240088 (E_RNA) where: Base-Base interactions energy: -802.051 where: short stacking energy: -342.652 Base-Backbone interact. energy: 0.384 local terms energy: -352.573093 where: bonds (distance) C4'-P energy: -74.001 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -86.949 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: 6.202 (S_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: 238 Temperature: 1.350000 Total energy: -1132.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.839184 (E_RNA) where: Base-Base interactions energy: -789.645 where: short stacking energy: -335.923 Base-Backbone interact. energy: 0.569 local terms energy: -345.762958 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -79.283 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1574.263544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.263544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.404722 (E_RNA) where: Base-Base interactions energy: -1094.442 where: short stacking energy: -487.305 Base-Backbone interact. energy: -3.493 local terms energy: -480.469349 where: bonds (distance) C4'-P energy: -91.641 bonds (distance) P-C4' energy: -87.415 flat angles C4'-P-C4' energy: -101.022 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -144.615 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1539.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.802235 (E_RNA) where: Base-Base interactions energy: -1070.649 where: short stacking energy: -437.530 Base-Backbone interact. energy: -1.441 local terms energy: -468.712590 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -95.964 flat angles C4'-P-C4' energy: -103.921 flat angles P-C4'-P energy: -69.512 tors. eta vs tors. theta energy: -122.619 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1462.587643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.587643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.344015 (E_RNA) where: Base-Base interactions energy: -983.633 where: short stacking energy: -429.236 Base-Backbone interact. energy: -2.176 local terms energy: -478.534898 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -90.336 flat angles C4'-P-C4' energy: -100.153 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -135.295 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1431.481625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.481625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.881419 (E_RNA) where: Base-Base interactions energy: -983.956 where: short stacking energy: -395.623 Base-Backbone interact. energy: -1.637 local terms energy: -448.287959 where: bonds (distance) C4'-P energy: -85.062 bonds (distance) P-C4' energy: -87.415 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -64.897 tors. eta vs tors. theta energy: -121.072 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1343.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.551531 (E_RNA) where: Base-Base interactions energy: -939.323 where: short stacking energy: -395.881 Base-Backbone interact. energy: 0.839 local terms energy: -406.066978 where: bonds (distance) C4'-P energy: -80.418 bonds (distance) P-C4' energy: -78.163 flat angles C4'-P-C4' energy: -86.162 flat angles P-C4'-P energy: -59.385 tors. eta vs tors. theta energy: -101.939 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1250.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.054671 (E_RNA) where: Base-Base interactions energy: -876.539 where: short stacking energy: -390.523 Base-Backbone interact. energy: -1.172 local terms energy: -374.343442 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1222.515033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.515033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.758409 (E_RNA) where: Base-Base interactions energy: -828.675 where: short stacking energy: -347.670 Base-Backbone interact. energy: -0.482 local terms energy: -395.601416 where: bonds (distance) C4'-P energy: -82.480 bonds (distance) P-C4' energy: -85.810 flat angles C4'-P-C4' energy: -86.374 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -85.551 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1175.978348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.978348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.926649 (E_RNA) where: Base-Base interactions energy: -800.105 where: short stacking energy: -340.394 Base-Backbone interact. energy: -1.153 local terms energy: -375.669146 where: bonds (distance) C4'-P energy: -74.156 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1185.960450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.960450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.534952 (E_RNA) where: Base-Base interactions energy: -804.308 where: short stacking energy: -335.033 Base-Backbone interact. energy: -0.008 local terms energy: -384.219187 where: bonds (distance) C4'-P energy: -82.767 bonds (distance) P-C4' energy: -80.784 flat angles C4'-P-C4' energy: -87.580 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1107.114132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.114132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.890061 (E_RNA) where: Base-Base interactions energy: -751.116 where: short stacking energy: -322.695 Base-Backbone interact. energy: -3.044 local terms energy: -356.730479 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -87.341 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -87.738 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1588.291355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.291355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.583142 (E_RNA) where: Base-Base interactions energy: -1099.953 where: short stacking energy: -469.063 Base-Backbone interact. energy: -2.012 local terms energy: -489.618564 where: bonds (distance) C4'-P energy: -83.567 bonds (distance) P-C4' energy: -93.207 flat angles C4'-P-C4' energy: -110.175 flat angles P-C4'-P energy: -67.635 tors. eta vs tors. theta energy: -135.036 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1553.922163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.922163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.212843 (E_RNA) where: Base-Base interactions energy: -1080.702 where: short stacking energy: -460.592 Base-Backbone interact. energy: -1.743 local terms energy: -473.767551 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -108.964 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -132.019 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1471.539774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.539774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.426641 (E_RNA) where: Base-Base interactions energy: -1037.826 where: short stacking energy: -447.538 Base-Backbone interact. energy: -0.330 local terms energy: -435.270323 where: bonds (distance) C4'-P energy: -79.657 bonds (distance) P-C4' energy: -81.386 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -121.747 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1409.798007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.798007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.198288 (E_RNA) where: Base-Base interactions energy: -959.662 where: short stacking energy: -427.139 Base-Backbone interact. energy: -0.617 local terms energy: -451.919378 where: bonds (distance) C4'-P energy: -81.195 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -102.731 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -113.239 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1354.747531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.747531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.386737 (E_RNA) where: Base-Base interactions energy: -926.465 where: short stacking energy: -390.249 Base-Backbone interact. energy: -1.330 local terms energy: -428.592461 where: bonds (distance) C4'-P energy: -93.692 bonds (distance) P-C4' energy: -79.565 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -101.784 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1260.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.922637 (E_RNA) where: Base-Base interactions energy: -851.115 where: short stacking energy: -381.463 Base-Backbone interact. energy: -1.080 local terms energy: -410.727483 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -89.695 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -103.912 Dist. restrs. and SS energy: 2.653 (S_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: 240 Temperature: 1.200000 Total energy: -1228.425271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.425271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.285991 (E_RNA) where: Base-Base interactions energy: -849.509 where: short stacking energy: -344.302 Base-Backbone interact. energy: -3.384 local terms energy: -376.392931 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -90.554 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1162.899589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.899589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.670763 (E_RNA) where: Base-Base interactions energy: -808.052 where: short stacking energy: -350.978 Base-Backbone interact. energy: -0.598 local terms energy: -356.021068 where: bonds (distance) C4'-P energy: -83.919 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -98.239 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1133.843000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.868386 (E_RNA) where: Base-Base interactions energy: -796.433 where: short stacking energy: -341.855 Base-Backbone interact. energy: -1.927 local terms energy: -336.508665 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -83.181 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1114.865513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.865513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.407167 (E_RNA) where: Base-Base interactions energy: -789.351 where: short stacking energy: -318.493 Base-Backbone interact. energy: -1.572 local terms energy: -327.484576 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -83.614 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1555.079081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.183224 (E_RNA) where: Base-Base interactions energy: -1053.981 where: short stacking energy: -457.674 Base-Backbone interact. energy: -4.530 local terms energy: -498.672895 where: bonds (distance) C4'-P energy: -88.965 bonds (distance) P-C4' energy: -98.578 flat angles C4'-P-C4' energy: -103.713 flat angles P-C4'-P energy: -72.036 tors. eta vs tors. theta energy: -135.381 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1538.181357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.181357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.990003 (E_RNA) where: Base-Base interactions energy: -1055.700 where: short stacking energy: -460.878 Base-Backbone interact. energy: 1.033 local terms energy: -484.323206 where: bonds (distance) C4'-P energy: -95.196 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -104.542 flat angles P-C4'-P energy: -71.883 tors. eta vs tors. theta energy: -125.948 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1471.326030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.326030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.640182 (E_RNA) where: Base-Base interactions energy: -1022.356 where: short stacking energy: -415.553 Base-Backbone interact. energy: -0.908 local terms energy: -450.376611 where: bonds (distance) C4'-P energy: -87.353 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -93.749 flat angles P-C4'-P energy: -70.208 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1392.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.425425 (E_RNA) where: Base-Base interactions energy: -940.343 where: short stacking energy: -413.172 Base-Backbone interact. energy: -1.218 local terms energy: -451.864387 where: bonds (distance) C4'-P energy: -87.621 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -96.686 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -126.918 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1358.958021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.958021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.285811 (E_RNA) where: Base-Base interactions energy: -947.497 where: short stacking energy: -400.857 Base-Backbone interact. energy: -2.091 local terms energy: -410.698037 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -96.270 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -106.754 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1280.108916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.108916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.835219 (E_RNA) where: Base-Base interactions energy: -861.278 where: short stacking energy: -376.436 Base-Backbone interact. energy: -0.532 local terms energy: -419.025040 where: bonds (distance) C4'-P energy: -83.391 bonds (distance) P-C4' energy: -82.728 flat angles C4'-P-C4' energy: -94.573 flat angles P-C4'-P energy: -71.601 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1234.492100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.492100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.063783 (E_RNA) where: Base-Base interactions energy: -859.520 where: short stacking energy: -368.772 Base-Backbone interact. energy: 0.921 local terms energy: -376.464316 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -85.294 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1191.808629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.808629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.003684 (E_RNA) where: Base-Base interactions energy: -815.216 where: short stacking energy: -339.306 Base-Backbone interact. energy: -0.253 local terms energy: -381.534642 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -84.429 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1157.254430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.254430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.268646 (E_RNA) where: Base-Base interactions energy: -807.424 where: short stacking energy: -349.248 Base-Backbone interact. energy: -1.080 local terms energy: -349.765300 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -88.451 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1094.976577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.976577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.518746 (E_RNA) where: Base-Base interactions energy: -776.013 where: short stacking energy: -310.134 Base-Backbone interact. energy: 0.416 local terms energy: -321.921944 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -78.485 flat angles C4'-P-C4' energy: -79.716 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1560.146028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.146028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.185586 (E_RNA) where: Base-Base interactions energy: -1063.835 where: short stacking energy: -469.178 Base-Backbone interact. energy: -1.796 local terms energy: -495.554634 where: bonds (distance) C4'-P energy: -84.965 bonds (distance) P-C4' energy: -103.706 flat angles C4'-P-C4' energy: -97.882 flat angles P-C4'-P energy: -75.240 tors. eta vs tors. theta energy: -133.762 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1544.553581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.553581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.874781 (E_RNA) where: Base-Base interactions energy: -1080.733 where: short stacking energy: -453.829 Base-Backbone interact. energy: -1.570 local terms energy: -463.571288 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -87.210 flat angles C4'-P-C4' energy: -100.318 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -126.290 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1484.584355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.584355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.793905 (E_RNA) where: Base-Base interactions energy: -1019.186 where: short stacking energy: -450.232 Base-Backbone interact. energy: -0.775 local terms energy: -465.832632 where: bonds (distance) C4'-P energy: -79.135 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -103.857 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -133.993 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1394.634365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.634365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.029211 (E_RNA) where: Base-Base interactions energy: -950.974 where: short stacking energy: -405.260 Base-Backbone interact. energy: 0.529 local terms energy: -446.583967 where: bonds (distance) C4'-P energy: -84.896 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -67.665 tors. eta vs tors. theta energy: -118.468 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1346.219979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.219979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.890218 (E_RNA) where: Base-Base interactions energy: -907.222 where: short stacking energy: -397.997 Base-Backbone interact. energy: -1.246 local terms energy: -439.422203 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -91.177 flat angles C4'-P-C4' energy: -101.865 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -113.845 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1248.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.281136 (E_RNA) where: Base-Base interactions energy: -857.131 where: short stacking energy: -363.975 Base-Backbone interact. energy: 0.089 local terms energy: -392.238363 where: bonds (distance) C4'-P energy: -80.796 bonds (distance) P-C4' energy: -83.284 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1229.091108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.091108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.217132 (E_RNA) where: Base-Base interactions energy: -868.307 where: short stacking energy: -357.290 Base-Backbone interact. energy: -0.647 local terms energy: -362.263118 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -77.354 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1140.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.083229 (E_RNA) where: Base-Base interactions energy: -789.055 where: short stacking energy: -331.550 Base-Backbone interact. energy: 1.361 local terms energy: -354.388661 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1145.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.374254 (E_RNA) where: Base-Base interactions energy: -787.079 where: short stacking energy: -335.464 Base-Backbone interact. energy: -2.434 local terms energy: -357.861596 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -75.933 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -55.571 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1067.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.726620 (E_RNA) where: Base-Base interactions energy: -743.366 where: short stacking energy: -302.551 Base-Backbone interact. energy: -0.050 local terms energy: -326.310273 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -75.783 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 2.299 (S_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: 243 Temperature: 0.900000 Total energy: -1581.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.621878 (E_RNA) where: Base-Base interactions energy: -1117.132 where: short stacking energy: -467.884 Base-Backbone interact. energy: -2.113 local terms energy: -464.376774 where: bonds (distance) C4'-P energy: -84.040 bonds (distance) P-C4' energy: -92.520 flat angles C4'-P-C4' energy: -98.792 flat angles P-C4'-P energy: -58.998 tors. eta vs tors. theta energy: -130.028 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1557.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.660842 (E_RNA) where: Base-Base interactions energy: -1081.195 where: short stacking energy: -462.254 Base-Backbone interact. energy: 1.035 local terms energy: -479.501599 where: bonds (distance) C4'-P energy: -93.734 bonds (distance) P-C4' energy: -92.443 flat angles C4'-P-C4' energy: -101.280 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -123.857 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1483.267780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.267780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.521048 (E_RNA) where: Base-Base interactions energy: -1031.536 where: short stacking energy: -438.066 Base-Backbone interact. energy: 0.331 local terms energy: -454.315990 where: bonds (distance) C4'-P energy: -89.091 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -96.142 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1382.380756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.380756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.183612 (E_RNA) where: Base-Base interactions energy: -959.780 where: short stacking energy: -403.421 Base-Backbone interact. energy: 0.013 local terms energy: -424.416606 where: bonds (distance) C4'-P energy: -83.458 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -61.674 tors. eta vs tors. theta energy: -108.033 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1338.926727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.926727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.586727 (E_RNA) where: Base-Base interactions energy: -921.778 where: short stacking energy: -409.337 Base-Backbone interact. energy: 0.377 local terms energy: -419.185788 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -110.692 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1250.987750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.987750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.064153 (E_RNA) where: Base-Base interactions energy: -852.743 where: short stacking energy: -360.486 Base-Backbone interact. energy: 0.480 local terms energy: -400.801150 where: bonds (distance) C4'-P energy: -92.764 bonds (distance) P-C4' energy: -75.581 flat angles C4'-P-C4' energy: -83.610 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -98.392 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1210.824370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.824370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.512598 (E_RNA) where: Base-Base interactions energy: -817.004 where: short stacking energy: -348.866 Base-Backbone interact. energy: -1.241 local terms energy: -393.268057 where: bonds (distance) C4'-P energy: -81.117 bonds (distance) P-C4' energy: -90.290 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -83.707 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1211.794037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.794037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.154306 (E_RNA) where: Base-Base interactions energy: -830.793 where: short stacking energy: -368.899 Base-Backbone interact. energy: -3.080 local terms energy: -379.281309 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1132.189559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.189559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.445764 (E_RNA) where: Base-Base interactions energy: -759.026 where: short stacking energy: -328.354 Base-Backbone interact. energy: -1.543 local terms energy: -373.876360 where: bonds (distance) C4'-P energy: -82.098 bonds (distance) P-C4' energy: -72.193 flat angles C4'-P-C4' energy: -86.216 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1102.855820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.855820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.968973 (E_RNA) where: Base-Base interactions energy: -765.773 where: short stacking energy: -313.688 Base-Backbone interact. energy: 6.885 local terms energy: -345.080371 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1613.435317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.435317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.781376 (E_RNA) where: Base-Base interactions energy: -1103.743 where: short stacking energy: -456.687 Base-Backbone interact. energy: -2.628 local terms energy: -509.410167 where: bonds (distance) C4'-P energy: -99.625 bonds (distance) P-C4' energy: -92.162 flat angles C4'-P-C4' energy: -108.780 flat angles P-C4'-P energy: -77.618 tors. eta vs tors. theta energy: -131.225 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1563.687654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.687654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.690592 (E_RNA) where: Base-Base interactions energy: -1089.731 where: short stacking energy: -475.970 Base-Backbone interact. energy: -1.545 local terms energy: -474.414749 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -85.659 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -67.491 tors. eta vs tors. theta energy: -133.210 Dist. restrs. and SS energy: 2.003 (S_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: 244 Temperature: 1.000000 Total energy: -1488.298365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.298365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.701451 (E_RNA) where: Base-Base interactions energy: -1030.933 where: short stacking energy: -460.214 Base-Backbone interact. energy: -1.422 local terms energy: -457.345991 where: bonds (distance) C4'-P energy: -88.599 bonds (distance) P-C4' energy: -78.410 flat angles C4'-P-C4' energy: -105.900 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -125.642 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1424.287200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.287200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.912907 (E_RNA) where: Base-Base interactions energy: -979.895 where: short stacking energy: -439.323 Base-Backbone interact. energy: -2.686 local terms energy: -443.331653 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -77.528 flat angles C4'-P-C4' energy: -99.241 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -124.797 Dist. restrs. and SS energy: 1.626 (S_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: 244 Temperature: 1.100000 Total energy: -1323.144259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.144259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.648132 (E_RNA) where: Base-Base interactions energy: -917.989 where: short stacking energy: -409.419 Base-Backbone interact. energy: -0.881 local terms energy: -405.778713 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -92.342 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1269.610743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.610743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.696139 (E_RNA) where: Base-Base interactions energy: -878.280 where: short stacking energy: -369.137 Base-Backbone interact. energy: -0.483 local terms energy: -393.933513 where: bonds (distance) C4'-P energy: -73.787 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -103.997 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1227.153172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.153172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.017191 (E_RNA) where: Base-Base interactions energy: -833.133 where: short stacking energy: -358.794 Base-Backbone interact. energy: -0.627 local terms energy: -396.257096 where: bonds (distance) C4'-P energy: -81.612 bonds (distance) P-C4' energy: -88.847 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1149.375921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.375921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.741938 (E_RNA) where: Base-Base interactions energy: -785.725 where: short stacking energy: -311.514 Base-Backbone interact. energy: -2.716 local terms energy: -363.301035 where: bonds (distance) C4'-P energy: -74.336 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -88.056 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1116.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.945743 (E_RNA) where: Base-Base interactions energy: -753.036 where: short stacking energy: -300.094 Base-Backbone interact. energy: -4.072 local terms energy: -359.837847 where: bonds (distance) C4'-P energy: -81.322 bonds (distance) P-C4' energy: -83.808 flat angles C4'-P-C4' energy: -84.603 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1143.256512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.256512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.123249 (E_RNA) where: Base-Base interactions energy: -782.319 where: short stacking energy: -319.488 Base-Backbone interact. energy: 0.182 local terms energy: -364.985626 where: bonds (distance) C4'-P energy: -77.206 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 3.867 (S_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: 245 Temperature: 0.900000 Total energy: -1602.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.388245 (E_RNA) where: Base-Base interactions energy: -1107.201 where: short stacking energy: -475.706 Base-Backbone interact. energy: -2.328 local terms energy: -495.859456 where: bonds (distance) C4'-P energy: -81.191 bonds (distance) P-C4' energy: -88.067 flat angles C4'-P-C4' energy: -109.921 flat angles P-C4'-P energy: -71.320 tors. eta vs tors. theta energy: -145.361 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1552.785538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.785538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.410933 (E_RNA) where: Base-Base interactions energy: -1060.680 where: short stacking energy: -467.570 Base-Backbone interact. energy: -0.633 local terms energy: -495.097590 where: bonds (distance) C4'-P energy: -93.636 bonds (distance) P-C4' energy: -91.992 flat angles C4'-P-C4' energy: -102.499 flat angles P-C4'-P energy: -70.632 tors. eta vs tors. theta energy: -136.338 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1466.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.773879 (E_RNA) where: Base-Base interactions energy: -1017.226 where: short stacking energy: -433.389 Base-Backbone interact. energy: 0.710 local terms energy: -451.257508 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -130.973 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1370.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.748299 (E_RNA) where: Base-Base interactions energy: -923.493 where: short stacking energy: -397.420 Base-Backbone interact. energy: -0.422 local terms energy: -447.833252 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -91.936 flat angles C4'-P-C4' energy: -101.074 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -112.193 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1360.768452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.251187 (E_RNA) where: Base-Base interactions energy: -933.545 where: short stacking energy: -403.715 Base-Backbone interact. energy: 1.370 local terms energy: -430.075762 where: bonds (distance) C4'-P energy: -80.085 bonds (distance) P-C4' energy: -86.321 flat angles C4'-P-C4' energy: -93.484 flat angles P-C4'-P energy: -62.724 tors. eta vs tors. theta energy: -107.462 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1257.637157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.637157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.978325 (E_RNA) where: Base-Base interactions energy: -861.292 where: short stacking energy: -367.132 Base-Backbone interact. energy: 1.923 local terms energy: -399.609306 where: bonds (distance) C4'-P energy: -73.995 bonds (distance) P-C4' energy: -85.164 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1277.336686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.336686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.303611 (E_RNA) where: Base-Base interactions energy: -862.412 where: short stacking energy: -346.823 Base-Backbone interact. energy: 1.957 local terms energy: -417.848668 where: bonds (distance) C4'-P energy: -76.538 bonds (distance) P-C4' energy: -88.346 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -100.682 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1131.759908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.759908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.008876 (E_RNA) where: Base-Base interactions energy: -775.080 where: short stacking energy: -322.264 Base-Backbone interact. energy: -1.000 local terms energy: -356.928609 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -85.697 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1083.995073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.995073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.818386 (E_RNA) where: Base-Base interactions energy: -737.438 where: short stacking energy: -298.283 Base-Backbone interact. energy: 1.465 local terms energy: -349.845245 where: bonds (distance) C4'-P energy: -78.640 bonds (distance) P-C4' energy: -83.164 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1117.924064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.924064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.410907 (E_RNA) where: Base-Base interactions energy: -776.403 where: short stacking energy: -331.969 Base-Backbone interact. energy: 0.037 local terms energy: -343.044360 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -78.200 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -76.899 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1607.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.321553 (E_RNA) where: Base-Base interactions energy: -1115.349 where: short stacking energy: -456.236 Base-Backbone interact. energy: 3.829 local terms energy: -499.801605 where: bonds (distance) C4'-P energy: -91.870 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -107.618 flat angles P-C4'-P energy: -71.148 tors. eta vs tors. theta energy: -137.413 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1570.429404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.429404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.136020 (E_RNA) where: Base-Base interactions energy: -1058.998 where: short stacking energy: -489.211 Base-Backbone interact. energy: 0.398 local terms energy: -513.536096 where: bonds (distance) C4'-P energy: -94.154 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -113.207 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -138.286 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1446.709030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.709030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.515927 (E_RNA) where: Base-Base interactions energy: -998.801 where: short stacking energy: -449.127 Base-Backbone interact. energy: -2.334 local terms energy: -447.380239 where: bonds (distance) C4'-P energy: -75.854 bonds (distance) P-C4' energy: -92.231 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -123.986 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1451.857373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.857373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.855533 (E_RNA) where: Base-Base interactions energy: -1000.159 where: short stacking energy: -435.479 Base-Backbone interact. energy: -0.453 local terms energy: -454.242801 where: bonds (distance) C4'-P energy: -95.052 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -95.472 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -119.954 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1379.713767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.713767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.595031 (E_RNA) where: Base-Base interactions energy: -950.867 where: short stacking energy: -423.134 Base-Backbone interact. energy: -1.690 local terms energy: -428.037674 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -68.601 tors. eta vs tors. theta energy: -115.516 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1271.487148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.487148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.188304 (E_RNA) where: Base-Base interactions energy: -856.497 where: short stacking energy: -376.009 Base-Backbone interact. energy: -1.118 local terms energy: -416.573658 where: bonds (distance) C4'-P energy: -96.971 bonds (distance) P-C4' energy: -76.890 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -104.054 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1309.025436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.025436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.029294 (E_RNA) where: Base-Base interactions energy: -903.201 where: short stacking energy: -403.562 Base-Backbone interact. energy: 0.586 local terms energy: -409.414762 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -112.473 Dist. restrs. and SS energy: 3.004 (S_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: 246 Temperature: 1.250000 Total energy: -1150.330564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.330564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.357185 (E_RNA) where: Base-Base interactions energy: -785.794 where: short stacking energy: -333.281 Base-Backbone interact. energy: -2.661 local terms energy: -362.902236 where: bonds (distance) C4'-P energy: -77.992 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -81.737 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1124.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.115553 (E_RNA) where: Base-Base interactions energy: -785.837 where: short stacking energy: -329.140 Base-Backbone interact. energy: 0.682 local terms energy: -340.960036 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1087.139912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.139912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.767622 (E_RNA) where: Base-Base interactions energy: -741.639 where: short stacking energy: -311.648 Base-Backbone interact. energy: -0.483 local terms energy: -350.645225 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1606.670750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.670750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.251577 (E_RNA) where: Base-Base interactions energy: -1117.852 where: short stacking energy: -471.039 Base-Backbone interact. energy: -1.992 local terms energy: -490.407328 where: bonds (distance) C4'-P energy: -89.823 bonds (distance) P-C4' energy: -98.625 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -138.220 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1525.345874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.345874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.039675 (E_RNA) where: Base-Base interactions energy: -1075.549 where: short stacking energy: -460.575 Base-Backbone interact. energy: -0.489 local terms energy: -451.001435 where: bonds (distance) C4'-P energy: -80.431 bonds (distance) P-C4' energy: -89.513 flat angles C4'-P-C4' energy: -94.328 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -128.777 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1465.445703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.445703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.739735 (E_RNA) where: Base-Base interactions energy: -980.402 where: short stacking energy: -442.714 Base-Backbone interact. energy: -2.944 local terms energy: -483.393589 where: bonds (distance) C4'-P energy: -95.088 bonds (distance) P-C4' energy: -92.982 flat angles C4'-P-C4' energy: -97.000 flat angles P-C4'-P energy: -63.336 tors. eta vs tors. theta energy: -134.987 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1393.519191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.145816 (E_RNA) where: Base-Base interactions energy: -952.256 where: short stacking energy: -407.133 Base-Backbone interact. energy: 0.186 local terms energy: -443.076401 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -84.227 flat angles C4'-P-C4' energy: -98.030 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -106.945 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1362.760299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.760299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.187018 (E_RNA) where: Base-Base interactions energy: -932.022 where: short stacking energy: -410.114 Base-Backbone interact. energy: 1.019 local terms energy: -434.183748 where: bonds (distance) C4'-P energy: -79.018 bonds (distance) P-C4' energy: -85.667 flat angles C4'-P-C4' energy: -92.148 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -120.195 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1332.920512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.920512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.571529 (E_RNA) where: Base-Base interactions energy: -893.919 where: short stacking energy: -376.214 Base-Backbone interact. energy: -0.988 local terms energy: -439.664427 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -113.628 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1223.514059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.514059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.612198 (E_RNA) where: Base-Base interactions energy: -842.851 where: short stacking energy: -361.573 Base-Backbone interact. energy: 0.298 local terms energy: -382.059189 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -96.086 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1176.125547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.125547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.381657 (E_RNA) where: Base-Base interactions energy: -812.429 where: short stacking energy: -349.898 Base-Backbone interact. energy: -3.003 local terms energy: -362.949598 where: bonds (distance) C4'-P energy: -84.391 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -89.624 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -84.255 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1093.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.892094 (E_RNA) where: Base-Base interactions energy: -749.463 where: short stacking energy: -303.989 Base-Backbone interact. energy: 1.304 local terms energy: -346.732171 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1101.431374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.431374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.387294 (E_RNA) where: Base-Base interactions energy: -748.192 where: short stacking energy: -303.860 Base-Backbone interact. energy: -0.552 local terms energy: -356.642660 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -85.827 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1631.048862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.048862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.070203 (E_RNA) where: Base-Base interactions energy: -1124.151 where: short stacking energy: -483.404 Base-Backbone interact. energy: -1.356 local terms energy: -507.562969 where: bonds (distance) C4'-P energy: -89.744 bonds (distance) P-C4' energy: -106.845 flat angles C4'-P-C4' energy: -95.516 flat angles P-C4'-P energy: -71.939 tors. eta vs tors. theta energy: -143.520 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1528.125128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.125128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.282236 (E_RNA) where: Base-Base interactions energy: -1053.503 where: short stacking energy: -468.061 Base-Backbone interact. energy: 1.076 local terms energy: -476.855792 where: bonds (distance) C4'-P energy: -89.950 bonds (distance) P-C4' energy: -94.535 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -62.571 tors. eta vs tors. theta energy: -126.295 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1456.214533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.214533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.422960 (E_RNA) where: Base-Base interactions energy: -971.028 where: short stacking energy: -435.677 Base-Backbone interact. energy: -3.778 local terms energy: -482.617300 where: bonds (distance) C4'-P energy: -90.162 bonds (distance) P-C4' energy: -84.490 flat angles C4'-P-C4' energy: -98.773 flat angles P-C4'-P energy: -72.369 tors. eta vs tors. theta energy: -136.823 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1364.863113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.863113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.323079 (E_RNA) where: Base-Base interactions energy: -916.426 where: short stacking energy: -407.089 Base-Backbone interact. energy: -1.086 local terms energy: -449.810783 where: bonds (distance) C4'-P energy: -88.094 bonds (distance) P-C4' energy: -92.372 flat angles C4'-P-C4' energy: -94.631 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -110.029 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1341.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.545071 (E_RNA) where: Base-Base interactions energy: -925.846 where: short stacking energy: -406.292 Base-Backbone interact. energy: -1.132 local terms energy: -417.567058 where: bonds (distance) C4'-P energy: -83.505 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -89.314 flat angles P-C4'-P energy: -51.726 tors. eta vs tors. theta energy: -106.720 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. 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: -1359.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.475995 (E_RNA) where: Base-Base interactions energy: -911.098 where: short stacking energy: -405.804 Base-Backbone interact. energy: -2.502 local terms energy: -446.876019 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -93.000 flat angles C4'-P-C4' energy: -99.931 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1226.761826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.761826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.735187 (E_RNA) where: Base-Base interactions energy: -845.522 where: short stacking energy: -365.130 Base-Backbone interact. energy: 0.760 local terms energy: -382.973097 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -83.751 flat angles C4'-P-C4' energy: -98.081 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1164.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.456044 (E_RNA) where: Base-Base interactions energy: -788.636 where: short stacking energy: -343.440 Base-Backbone interact. energy: -0.380 local terms energy: -376.440041 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1095.505067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.505067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.038682 (E_RNA) where: Base-Base interactions energy: -774.764 where: short stacking energy: -325.545 Base-Backbone interact. energy: -1.307 local terms energy: -320.966986 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -83.960 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1082.721893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.721893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.210678 (E_RNA) where: Base-Base interactions energy: -746.053 where: short stacking energy: -303.845 Base-Backbone interact. energy: 0.190 local terms energy: -339.346741 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -69.069 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 2.489 (S_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: 249 Temperature: 0.900000 Total energy: -1640.173392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.173392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.989721 (E_RNA) where: Base-Base interactions energy: -1128.411 where: short stacking energy: -494.326 Base-Backbone interact. energy: -0.706 local terms energy: -512.871957 where: bonds (distance) C4'-P energy: -91.782 bonds (distance) P-C4' energy: -99.244 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -144.997 Dist. restrs. and SS energy: 1.816 (S_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: 249 Temperature: 0.950000 Total energy: -1514.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.559997 (E_RNA) where: Base-Base interactions energy: -1019.812 where: short stacking energy: -463.882 Base-Backbone interact. energy: -0.134 local terms energy: -495.614200 where: bonds (distance) C4'-P energy: -97.377 bonds (distance) P-C4' energy: -83.411 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -80.087 tors. eta vs tors. theta energy: -138.617 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1475.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.026599 (E_RNA) where: Base-Base interactions energy: -1029.019 where: short stacking energy: -436.628 Base-Backbone interact. energy: -0.123 local terms energy: -447.884018 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -82.830 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -65.453 tors. eta vs tors. theta energy: -114.189 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1384.575962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.575962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.054776 (E_RNA) where: Base-Base interactions energy: -952.007 where: short stacking energy: -416.972 Base-Backbone interact. energy: -0.549 local terms energy: -434.499484 where: bonds (distance) C4'-P energy: -88.312 bonds (distance) P-C4' energy: -80.258 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -59.191 tors. eta vs tors. theta energy: -118.443 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1353.310346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.310346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.329246 (E_RNA) where: Base-Base interactions energy: -924.410 where: short stacking energy: -368.774 Base-Backbone interact. energy: -3.435 local terms energy: -428.484103 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -81.722 flat angles C4'-P-C4' energy: -90.084 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -111.063 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1358.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.356737 (E_RNA) where: Base-Base interactions energy: -942.671 where: short stacking energy: -394.955 Base-Backbone interact. energy: -0.469 local terms energy: -416.215965 where: bonds (distance) C4'-P energy: -79.126 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1252.965931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.965931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.305914 (E_RNA) where: Base-Base interactions energy: -856.348 where: short stacking energy: -383.179 Base-Backbone interact. energy: -0.760 local terms energy: -397.197558 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -83.131 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -99.659 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1153.578856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.578856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.146069 (E_RNA) where: Base-Base interactions energy: -791.482 where: short stacking energy: -325.131 Base-Backbone interact. energy: 0.261 local terms energy: -363.924343 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -80.806 flat angles C4'-P-C4' energy: -79.486 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1101.988814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.361569 (E_RNA) where: Base-Base interactions energy: -732.377 where: short stacking energy: -324.818 Base-Backbone interact. energy: -2.078 local terms energy: -370.906859 where: bonds (distance) C4'-P energy: -87.165 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -82.842 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. 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: -1069.643582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.643582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.273543 (E_RNA) where: Base-Base interactions energy: -731.322 where: short stacking energy: -302.957 Base-Backbone interact. energy: 1.741 local terms energy: -341.692033 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -92.122 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1615.689972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.304094 (E_RNA) where: Base-Base interactions energy: -1117.091 where: short stacking energy: -474.997 Base-Backbone interact. energy: -1.795 local terms energy: -499.418075 where: bonds (distance) C4'-P energy: -95.928 bonds (distance) P-C4' energy: -97.908 flat angles C4'-P-C4' energy: -100.796 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -139.985 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1484.691221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.691221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.810001 (E_RNA) where: Base-Base interactions energy: -1023.096 where: short stacking energy: -443.955 Base-Backbone interact. energy: -0.375 local terms energy: -464.338885 where: bonds (distance) C4'-P energy: -86.282 bonds (distance) P-C4' energy: -94.947 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -69.828 tors. eta vs tors. theta energy: -126.104 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1496.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.258778 (E_RNA) where: Base-Base interactions energy: -1022.706 where: short stacking energy: -451.605 Base-Backbone interact. energy: 0.745 local terms energy: -476.297876 where: bonds (distance) C4'-P energy: -93.801 bonds (distance) P-C4' energy: -84.627 flat angles C4'-P-C4' energy: -109.520 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -116.318 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1385.986345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.676266 (E_RNA) where: Base-Base interactions energy: -922.450 where: short stacking energy: -414.091 Base-Backbone interact. energy: -2.689 local terms energy: -461.537895 where: bonds (distance) C4'-P energy: -79.316 bonds (distance) P-C4' energy: -97.505 flat angles C4'-P-C4' energy: -91.015 flat angles P-C4'-P energy: -71.430 tors. eta vs tors. theta energy: -122.272 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1339.641912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.641912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.356755 (E_RNA) where: Base-Base interactions energy: -930.302 where: short stacking energy: -389.277 Base-Backbone interact. energy: -1.647 local terms energy: -409.408073 where: bonds (distance) C4'-P energy: -77.898 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -87.707 flat angles P-C4'-P energy: -66.264 tors. eta vs tors. theta energy: -113.049 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1316.241069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.241069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.650824 (E_RNA) where: Base-Base interactions energy: -903.908 where: short stacking energy: -388.714 Base-Backbone interact. energy: -1.507 local terms energy: -412.235510 where: bonds (distance) C4'-P energy: -84.643 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -89.063 flat angles P-C4'-P energy: -58.134 tors. eta vs tors. theta energy: -106.143 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1260.613776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.613776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.549258 (E_RNA) where: Base-Base interactions energy: -863.010 where: short stacking energy: -368.537 Base-Backbone interact. energy: -1.459 local terms energy: -397.080610 where: bonds (distance) C4'-P energy: -80.619 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1173.623665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.623665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.234881 (E_RNA) where: Base-Base interactions energy: -810.065 where: short stacking energy: -341.037 Base-Backbone interact. energy: -2.717 local terms energy: -362.452386 where: bonds (distance) C4'-P energy: -67.279 bonds (distance) P-C4' energy: -82.809 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1100.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.938449 (E_RNA) where: Base-Base interactions energy: -775.741 where: short stacking energy: -323.545 Base-Backbone interact. energy: -2.323 local terms energy: -322.873990 where: bonds (distance) C4'-P energy: -72.478 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1074.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.055859 (E_RNA) where: Base-Base interactions energy: -749.324 where: short stacking energy: -308.594 Base-Backbone interact. energy: 0.761 local terms energy: -329.492798 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1612.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.971431 (E_RNA) where: Base-Base interactions energy: -1120.573 where: short stacking energy: -468.278 Base-Backbone interact. energy: -4.871 local terms energy: -489.527717 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -93.569 flat angles C4'-P-C4' energy: -110.662 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -140.062 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1544.821516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.821516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.608646 (E_RNA) where: Base-Base interactions energy: -1068.480 where: short stacking energy: -485.379 Base-Backbone interact. energy: -1.061 local terms energy: -477.068342 where: bonds (distance) C4'-P energy: -86.554 bonds (distance) P-C4' energy: -91.316 flat angles C4'-P-C4' energy: -99.289 flat angles P-C4'-P energy: -68.075 tors. eta vs tors. theta energy: -131.834 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1466.826273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.826273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.695043 (E_RNA) where: Base-Base interactions energy: -1010.609 where: short stacking energy: -459.113 Base-Backbone interact. energy: -0.477 local terms energy: -457.609045 where: bonds (distance) C4'-P energy: -89.360 bonds (distance) P-C4' energy: -83.226 flat angles C4'-P-C4' energy: -102.645 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -131.023 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1383.766049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.766049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.969288 (E_RNA) where: Base-Base interactions energy: -939.890 where: short stacking energy: -413.924 Base-Backbone interact. energy: 0.233 local terms energy: -445.312727 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -90.779 flat angles C4'-P-C4' energy: -107.588 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -103.905 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1286.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.524751 (E_RNA) where: Base-Base interactions energy: -869.600 where: short stacking energy: -372.533 Base-Backbone interact. energy: -1.546 local terms energy: -416.378756 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -95.820 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -98.223 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1337.729376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.729376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.630157 (E_RNA) where: Base-Base interactions energy: -937.185 where: short stacking energy: -418.648 Base-Backbone interact. energy: 1.676 local terms energy: -404.122030 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -93.862 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -111.134 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1239.126530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.126530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.183109 (E_RNA) where: Base-Base interactions energy: -847.817 where: short stacking energy: -369.063 Base-Backbone interact. energy: -1.081 local terms energy: -392.284645 where: bonds (distance) C4'-P energy: -68.004 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -85.369 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -99.791 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1182.151229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.151229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.640986 (E_RNA) where: Base-Base interactions energy: -806.714 where: short stacking energy: -348.520 Base-Backbone interact. energy: -2.274 local terms energy: -374.652769 where: bonds (distance) C4'-P energy: -70.071 bonds (distance) P-C4' energy: -75.410 flat angles C4'-P-C4' energy: -89.488 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -89.824 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1121.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.673047 (E_RNA) where: Base-Base interactions energy: -781.046 where: short stacking energy: -321.092 Base-Backbone interact. energy: -1.880 local terms energy: -342.747066 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -79.290 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1108.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.166778 (E_RNA) where: Base-Base interactions energy: -769.084 where: short stacking energy: -331.292 Base-Backbone interact. energy: -1.190 local terms energy: -339.892814 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1601.519055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.519055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.392820 (E_RNA) where: Base-Base interactions energy: -1104.634 where: short stacking energy: -475.779 Base-Backbone interact. energy: -1.920 local terms energy: -495.838540 where: bonds (distance) C4'-P energy: -91.974 bonds (distance) P-C4' energy: -92.928 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -67.869 tors. eta vs tors. theta energy: -134.303 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1542.634638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.634638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.133587 (E_RNA) where: Base-Base interactions energy: -1053.394 where: short stacking energy: -471.593 Base-Backbone interact. energy: -1.500 local terms energy: -489.239587 where: bonds (distance) C4'-P energy: -83.021 bonds (distance) P-C4' energy: -104.160 flat angles C4'-P-C4' energy: -104.326 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -140.891 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1490.922601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.922601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.731178 (E_RNA) where: Base-Base interactions energy: -1026.362 where: short stacking energy: -456.814 Base-Backbone interact. energy: -1.148 local terms energy: -466.221565 where: bonds (distance) C4'-P energy: -87.301 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -94.436 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -138.662 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1358.549523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.549523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.015694 (E_RNA) where: Base-Base interactions energy: -932.597 where: short stacking energy: -420.948 Base-Backbone interact. energy: -0.572 local terms energy: -425.846728 where: bonds (distance) C4'-P energy: -81.251 bonds (distance) P-C4' energy: -91.418 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -106.654 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1354.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.260029 (E_RNA) where: Base-Base interactions energy: -904.344 where: short stacking energy: -378.714 Base-Backbone interact. energy: -1.459 local terms energy: -450.457143 where: bonds (distance) C4'-P energy: -84.175 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -97.362 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -108.416 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1289.072287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.072287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.565513 (E_RNA) where: Base-Base interactions energy: -880.777 where: short stacking energy: -393.963 Base-Backbone interact. energy: -1.786 local terms energy: -408.002259 where: bonds (distance) C4'-P energy: -79.377 bonds (distance) P-C4' energy: -80.594 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -57.153 tors. eta vs tors. theta energy: -107.758 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1264.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.641764 (E_RNA) where: Base-Base interactions energy: -869.693 where: short stacking energy: -358.979 Base-Backbone interact. energy: -0.639 local terms energy: -395.309275 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -79.778 flat angles C4'-P-C4' energy: -93.169 flat angles P-C4'-P energy: -63.885 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1187.615235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.615235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.931235 (E_RNA) where: Base-Base interactions energy: -815.552 where: short stacking energy: -362.409 Base-Backbone interact. energy: 2.246 local terms energy: -376.625797 where: bonds (distance) C4'-P energy: -73.887 bonds (distance) P-C4' energy: -81.570 flat angles C4'-P-C4' energy: -80.780 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -97.207 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1087.435527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.435527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.905595 (E_RNA) where: Base-Base interactions energy: -748.368 where: short stacking energy: -301.616 Base-Backbone interact. energy: 0.189 local terms energy: -340.726980 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -85.705 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1063.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.609729 (E_RNA) where: Base-Base interactions energy: -726.512 where: short stacking energy: -316.975 Base-Backbone interact. energy: 0.123 local terms energy: -341.220795 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1592.336875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.336875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.494726 (E_RNA) where: Base-Base interactions energy: -1112.661 where: short stacking energy: -476.951 Base-Backbone interact. energy: -0.643 local terms energy: -480.189949 where: bonds (distance) C4'-P energy: -85.647 bonds (distance) P-C4' energy: -93.702 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -70.279 tors. eta vs tors. theta energy: -137.625 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1517.592071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.592071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.615373 (E_RNA) where: Base-Base interactions energy: -1036.903 where: short stacking energy: -463.991 Base-Backbone interact. energy: 1.707 local terms energy: -483.418674 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -89.850 flat angles C4'-P-C4' energy: -109.657 flat angles P-C4'-P energy: -67.434 tors. eta vs tors. theta energy: -130.003 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1480.316390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.316390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.335534 (E_RNA) where: Base-Base interactions energy: -1007.946 where: short stacking energy: -449.516 Base-Backbone interact. energy: -2.498 local terms energy: -471.891683 where: bonds (distance) C4'-P energy: -82.802 bonds (distance) P-C4' energy: -90.139 flat angles C4'-P-C4' energy: -91.906 flat angles P-C4'-P energy: -66.058 tors. eta vs tors. theta energy: -140.986 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1349.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.118521 (E_RNA) where: Base-Base interactions energy: -918.311 where: short stacking energy: -397.231 Base-Backbone interact. energy: 0.054 local terms energy: -432.861851 where: bonds (distance) C4'-P energy: -86.661 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -100.656 flat angles P-C4'-P energy: -61.097 tors. eta vs tors. theta energy: -106.812 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1379.071729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.071729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.202427 (E_RNA) where: Base-Base interactions energy: -923.572 where: short stacking energy: -384.663 Base-Backbone interact. energy: -1.188 local terms energy: -456.442372 where: bonds (distance) C4'-P energy: -86.862 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -105.061 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -104.165 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1319.068918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.068918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.141550 (E_RNA) where: Base-Base interactions energy: -892.818 where: short stacking energy: -381.793 Base-Backbone interact. energy: -0.771 local terms energy: -426.552574 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -105.322 flat angles C4'-P-C4' energy: -93.888 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -107.081 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1281.014277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.014277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.257133 (E_RNA) where: Base-Base interactions energy: -864.102 where: short stacking energy: -363.787 Base-Backbone interact. energy: -1.452 local terms energy: -416.703033 where: bonds (distance) C4'-P energy: -84.602 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1160.643490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.643490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.446258 (E_RNA) where: Base-Base interactions energy: -791.147 where: short stacking energy: -337.807 Base-Backbone interact. energy: -1.767 local terms energy: -368.531638 where: bonds (distance) C4'-P energy: -83.228 bonds (distance) P-C4' energy: -88.280 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -82.021 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1105.633830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.633830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.548511 (E_RNA) where: Base-Base interactions energy: -736.348 where: short stacking energy: -310.383 Base-Backbone interact. energy: -1.510 local terms energy: -369.690300 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -89.615 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1083.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.677934 (E_RNA) where: Base-Base interactions energy: -778.797 where: short stacking energy: -323.313 Base-Backbone interact. energy: 1.984 local terms energy: -310.865047 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: 4.343 (S_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: 254 Temperature: 0.900000 Total energy: -1590.296625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.296625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.221893 (E_RNA) where: Base-Base interactions energy: -1097.585 where: short stacking energy: -479.936 Base-Backbone interact. energy: -2.886 local terms energy: -492.749927 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -85.430 flat angles C4'-P-C4' energy: -111.409 flat angles P-C4'-P energy: -73.955 tors. eta vs tors. theta energy: -137.341 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1520.087782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.087782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.066966 (E_RNA) where: Base-Base interactions energy: -1056.563 where: short stacking energy: -467.725 Base-Backbone interact. energy: -1.103 local terms energy: -463.401408 where: bonds (distance) C4'-P energy: -77.973 bonds (distance) P-C4' energy: -97.153 flat angles C4'-P-C4' energy: -97.583 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: -124.074 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1490.739459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.739459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.642484 (E_RNA) where: Base-Base interactions energy: -1015.641 where: short stacking energy: -448.047 Base-Backbone interact. energy: 1.052 local terms energy: -477.053990 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -96.266 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -136.442 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1367.272966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.272966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.388563 (E_RNA) where: Base-Base interactions energy: -923.482 where: short stacking energy: -402.369 Base-Backbone interact. energy: 2.305 local terms energy: -447.211469 where: bonds (distance) C4'-P energy: -92.887 bonds (distance) P-C4' energy: -85.081 flat angles C4'-P-C4' energy: -93.150 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -113.053 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1408.612009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.612009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.739241 (E_RNA) where: Base-Base interactions energy: -953.997 where: short stacking energy: -409.140 Base-Backbone interact. energy: 5.020 local terms energy: -461.763025 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -90.192 flat angles C4'-P-C4' energy: -105.319 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -120.667 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1321.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.874929 (E_RNA) where: Base-Base interactions energy: -902.160 where: short stacking energy: -366.223 Base-Backbone interact. energy: -0.934 local terms energy: -419.781230 where: bonds (distance) C4'-P energy: -89.125 bonds (distance) P-C4' energy: -81.063 flat angles C4'-P-C4' energy: -92.971 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -91.670 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1294.837107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.837107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.289796 (E_RNA) where: Base-Base interactions energy: -888.955 where: short stacking energy: -392.649 Base-Backbone interact. energy: 0.040 local terms energy: -408.374198 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -86.453 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -99.558 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1177.781857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.023169 (E_RNA) where: Base-Base interactions energy: -793.842 where: short stacking energy: -325.540 Base-Backbone interact. energy: -0.804 local terms energy: -384.377312 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1125.069924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.069924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.553424 (E_RNA) where: Base-Base interactions energy: -755.986 where: short stacking energy: -324.441 Base-Backbone interact. energy: 0.309 local terms energy: -371.875721 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -63.197 tors. eta vs tors. theta energy: -87.652 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1109.953566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.969558 (E_RNA) where: Base-Base interactions energy: -757.209 where: short stacking energy: -310.343 Base-Backbone interact. energy: -0.063 local terms energy: -353.697472 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -84.164 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1607.825924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.825924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.796603 (E_RNA) where: Base-Base interactions energy: -1124.718 where: short stacking energy: -490.046 Base-Backbone interact. energy: -3.541 local terms energy: -481.538213 where: bonds (distance) C4'-P energy: -73.765 bonds (distance) P-C4' energy: -92.445 flat angles C4'-P-C4' energy: -101.222 flat angles P-C4'-P energy: -70.356 tors. eta vs tors. theta energy: -143.750 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1539.786735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.786735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.139696 (E_RNA) where: Base-Base interactions energy: -1069.530 where: short stacking energy: -476.784 Base-Backbone interact. energy: -1.213 local terms energy: -470.396569 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -115.736 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -128.647 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1462.780004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.780004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.064100 (E_RNA) where: Base-Base interactions energy: -993.821 where: short stacking energy: -462.574 Base-Backbone interact. energy: -0.308 local terms energy: -469.934653 where: bonds (distance) C4'-P energy: -84.183 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -104.920 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -128.039 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1395.821009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.821009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.850374 (E_RNA) where: Base-Base interactions energy: -956.995 where: short stacking energy: -408.115 Base-Backbone interact. energy: -1.647 local terms energy: -439.207933 where: bonds (distance) C4'-P energy: -86.446 bonds (distance) P-C4' energy: -88.114 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -63.492 tors. eta vs tors. theta energy: -107.807 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1326.055164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.055164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.432985 (E_RNA) where: Base-Base interactions energy: -918.850 where: short stacking energy: -383.644 Base-Backbone interact. energy: -1.105 local terms energy: -408.477964 where: bonds (distance) C4'-P energy: -77.923 bonds (distance) P-C4' energy: -78.654 flat angles C4'-P-C4' energy: -92.003 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -99.712 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1302.278156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.278156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.010006 (E_RNA) where: Base-Base interactions energy: -872.869 where: short stacking energy: -372.399 Base-Backbone interact. energy: 3.506 local terms energy: -434.647457 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -87.433 flat angles C4'-P-C4' energy: -81.262 flat angles P-C4'-P energy: -71.679 tors. eta vs tors. theta energy: -117.420 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1300.854758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.854758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.129207 (E_RNA) where: Base-Base interactions energy: -882.244 where: short stacking energy: -370.770 Base-Backbone interact. energy: -0.086 local terms energy: -420.799379 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -87.433 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -60.762 tors. eta vs tors. theta energy: -99.661 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1153.298428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.298428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.865749 (E_RNA) where: Base-Base interactions energy: -793.839 where: short stacking energy: -343.233 Base-Backbone interact. energy: -1.224 local terms energy: -359.802743 where: bonds (distance) C4'-P energy: -77.614 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -85.928 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1116.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.612118 (E_RNA) where: Base-Base interactions energy: -765.407 where: short stacking energy: -303.959 Base-Backbone interact. energy: -1.919 local terms energy: -351.286320 where: bonds (distance) C4'-P energy: -77.850 bonds (distance) P-C4' energy: -79.334 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1126.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.736750 (E_RNA) where: Base-Base interactions energy: -754.687 where: short stacking energy: -325.415 Base-Backbone interact. energy: -2.842 local terms energy: -372.207926 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -84.306 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1605.886228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.886228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.492460 (E_RNA) where: Base-Base interactions energy: -1109.549 where: short stacking energy: -469.138 Base-Backbone interact. energy: -1.896 local terms energy: -498.046936 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -91.273 flat angles C4'-P-C4' energy: -104.645 flat angles P-C4'-P energy: -69.808 tors. eta vs tors. theta energy: -137.971 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1554.147135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.147135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.900063 (E_RNA) where: Base-Base interactions energy: -1069.694 where: short stacking energy: -471.856 Base-Backbone interact. energy: -1.399 local terms energy: -484.807482 where: bonds (distance) C4'-P energy: -87.323 bonds (distance) P-C4' energy: -97.374 flat angles C4'-P-C4' energy: -100.864 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -139.908 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1452.013614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.013614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.042456 (E_RNA) where: Base-Base interactions energy: -998.337 where: short stacking energy: -429.397 Base-Backbone interact. energy: 0.246 local terms energy: -454.951282 where: bonds (distance) C4'-P energy: -83.461 bonds (distance) P-C4' energy: -88.513 flat angles C4'-P-C4' energy: -97.670 flat angles P-C4'-P energy: -63.365 tors. eta vs tors. theta energy: -121.942 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1423.648186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.447730 (E_RNA) where: Base-Base interactions energy: -974.379 where: short stacking energy: -424.607 Base-Backbone interact. energy: 1.737 local terms energy: -451.805817 where: bonds (distance) C4'-P energy: -91.985 bonds (distance) P-C4' energy: -85.108 flat angles C4'-P-C4' energy: -85.246 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -119.994 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1335.208315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.208315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.015159 (E_RNA) where: Base-Base interactions energy: -911.700 where: short stacking energy: -411.109 Base-Backbone interact. energy: 0.253 local terms energy: -424.568393 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -83.215 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1297.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.339474 (E_RNA) where: Base-Base interactions energy: -874.305 where: short stacking energy: -375.598 Base-Backbone interact. energy: 0.679 local terms energy: -426.713093 where: bonds (distance) C4'-P energy: -79.810 bonds (distance) P-C4' energy: -89.981 flat angles C4'-P-C4' energy: -82.756 flat angles P-C4'-P energy: -68.231 tors. eta vs tors. theta energy: -105.935 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1283.703419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.703419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.299549 (E_RNA) where: Base-Base interactions energy: -889.563 where: short stacking energy: -387.805 Base-Backbone interact. energy: 2.744 local terms energy: -397.480959 where: bonds (distance) C4'-P energy: -81.507 bonds (distance) P-C4' energy: -75.969 flat angles C4'-P-C4' energy: -95.022 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1165.440868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.440868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.327315 (E_RNA) where: Base-Base interactions energy: -806.113 where: short stacking energy: -338.888 Base-Backbone interact. energy: -2.560 local terms energy: -358.654418 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -83.307 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -79.746 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1086.147110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.147110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.160658 (E_RNA) where: Base-Base interactions energy: -763.103 where: short stacking energy: -306.708 Base-Backbone interact. energy: -1.603 local terms energy: -324.454822 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1055.534592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.534592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.677172 (E_RNA) where: Base-Base interactions energy: -713.043 where: short stacking energy: -292.597 Base-Backbone interact. energy: -0.973 local terms energy: -344.661247 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -88.759 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1611.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.721611 (E_RNA) where: Base-Base interactions energy: -1109.814 where: short stacking energy: -461.899 Base-Backbone interact. energy: -3.554 local terms energy: -501.353588 where: bonds (distance) C4'-P energy: -83.640 bonds (distance) P-C4' energy: -102.096 flat angles C4'-P-C4' energy: -94.462 flat angles P-C4'-P energy: -82.814 tors. eta vs tors. theta energy: -138.342 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1564.789987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.853095 (E_RNA) where: Base-Base interactions energy: -1082.926 where: short stacking energy: -475.417 Base-Backbone interact. energy: -0.716 local terms energy: -482.211165 where: bonds (distance) C4'-P energy: -87.803 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -102.866 flat angles P-C4'-P energy: -70.322 tors. eta vs tors. theta energy: -132.792 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1466.453681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.453681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.104234 (E_RNA) where: Base-Base interactions energy: -1016.665 where: short stacking energy: -450.500 Base-Backbone interact. energy: -3.366 local terms energy: -447.073359 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -93.480 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -131.442 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1390.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.368200 (E_RNA) where: Base-Base interactions energy: -951.744 where: short stacking energy: -429.257 Base-Backbone interact. energy: -0.987 local terms energy: -439.636737 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -82.705 flat angles C4'-P-C4' energy: -100.285 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -120.556 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1421.240433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.240433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.140954 (E_RNA) where: Base-Base interactions energy: -994.556 where: short stacking energy: -427.249 Base-Backbone interact. energy: -0.898 local terms energy: -426.686691 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -92.546 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -126.912 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1300.342004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.342004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.865923 (E_RNA) where: Base-Base interactions energy: -886.952 where: short stacking energy: -407.733 Base-Backbone interact. energy: -2.019 local terms energy: -412.894330 where: bonds (distance) C4'-P energy: -76.377 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: 1.524 (S_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: 257 Temperature: 1.200000 Total energy: -1235.243016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.243016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.037647 (E_RNA) where: Base-Base interactions energy: -847.588 where: short stacking energy: -364.435 Base-Backbone interact. energy: -0.900 local terms energy: -388.549464 where: bonds (distance) C4'-P energy: -88.217 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1170.821567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.821567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.087216 (E_RNA) where: Base-Base interactions energy: -800.145 where: short stacking energy: -330.178 Base-Backbone interact. energy: -0.666 local terms energy: -371.276153 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1143.851095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.851095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.906818 (E_RNA) where: Base-Base interactions energy: -794.630 where: short stacking energy: -345.726 Base-Backbone interact. energy: 4.336 local terms energy: -357.613312 where: bonds (distance) C4'-P energy: -65.808 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1043.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.146057 (E_RNA) where: Base-Base interactions energy: -705.579 where: short stacking energy: -284.159 Base-Backbone interact. energy: -1.273 local terms energy: -338.294232 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -80.525 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1603.250870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.250870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.512547 (E_RNA) where: Base-Base interactions energy: -1125.199 where: short stacking energy: -484.892 Base-Backbone interact. energy: -0.251 local terms energy: -481.062872 where: bonds (distance) C4'-P energy: -81.544 bonds (distance) P-C4' energy: -85.403 flat angles C4'-P-C4' energy: -105.218 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -143.085 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1567.062209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.062209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.001570 (E_RNA) where: Base-Base interactions energy: -1069.928 where: short stacking energy: -488.133 Base-Backbone interact. energy: -0.560 local terms energy: -497.513315 where: bonds (distance) C4'-P energy: -83.446 bonds (distance) P-C4' energy: -92.930 flat angles C4'-P-C4' energy: -103.326 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1465.134550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.134550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.782443 (E_RNA) where: Base-Base interactions energy: -994.619 where: short stacking energy: -433.586 Base-Backbone interact. energy: 0.403 local terms energy: -471.565880 where: bonds (distance) C4'-P energy: -84.061 bonds (distance) P-C4' energy: -92.005 flat angles C4'-P-C4' energy: -99.979 flat angles P-C4'-P energy: -73.022 tors. eta vs tors. theta energy: -122.499 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1392.591402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.591402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.429548 (E_RNA) where: Base-Base interactions energy: -944.991 where: short stacking energy: -408.443 Base-Backbone interact. energy: -1.180 local terms energy: -447.258275 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -91.794 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -127.438 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1397.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.613833 (E_RNA) where: Base-Base interactions energy: -949.486 where: short stacking energy: -397.863 Base-Backbone interact. energy: -0.670 local terms energy: -448.457946 where: bonds (distance) C4'-P energy: -86.080 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -99.062 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -113.700 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1308.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.216836 (E_RNA) where: Base-Base interactions energy: -922.302 where: short stacking energy: -395.924 Base-Backbone interact. energy: -1.436 local terms energy: -385.478858 where: bonds (distance) C4'-P energy: -78.962 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -103.977 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -101.872 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1176.858001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.858001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.257314 (E_RNA) where: Base-Base interactions energy: -796.880 where: short stacking energy: -313.056 Base-Backbone interact. energy: -5.425 local terms energy: -377.952150 where: bonds (distance) C4'-P energy: -80.324 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -92.398 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1153.812806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.812806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.249363 (E_RNA) where: Base-Base interactions energy: -792.798 where: short stacking energy: -334.146 Base-Backbone interact. energy: 2.429 local terms energy: -364.880537 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1101.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.457373 (E_RNA) where: Base-Base interactions energy: -762.086 where: short stacking energy: -305.530 Base-Backbone interact. energy: 2.472 local terms energy: -345.843090 where: bonds (distance) C4'-P energy: -74.449 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -74.352 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1045.809378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.809378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.481666 (E_RNA) where: Base-Base interactions energy: -727.613 where: short stacking energy: -304.256 Base-Backbone interact. energy: 0.505 local terms energy: -324.373508 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -75.938 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1600.981347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.981347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.578720 (E_RNA) where: Base-Base interactions energy: -1110.605 where: short stacking energy: -483.190 Base-Backbone interact. energy: -2.886 local terms energy: -489.088332 where: bonds (distance) C4'-P energy: -90.760 bonds (distance) P-C4' energy: -89.247 flat angles C4'-P-C4' energy: -102.244 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -135.456 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1547.842829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.842829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.758756 (E_RNA) where: Base-Base interactions energy: -1055.535 where: short stacking energy: -453.684 Base-Backbone interact. energy: -1.107 local terms energy: -492.116618 where: bonds (distance) C4'-P energy: -98.910 bonds (distance) P-C4' energy: -94.379 flat angles C4'-P-C4' energy: -101.319 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -127.656 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1470.850689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.850689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.268800 (E_RNA) where: Base-Base interactions energy: -1015.264 where: short stacking energy: -446.743 Base-Backbone interact. energy: -2.038 local terms energy: -454.966567 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -89.989 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -121.047 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1420.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.585728 (E_RNA) where: Base-Base interactions energy: -970.559 where: short stacking energy: -412.012 Base-Backbone interact. energy: 0.398 local terms energy: -452.423840 where: bonds (distance) C4'-P energy: -91.204 bonds (distance) P-C4' energy: -79.859 flat angles C4'-P-C4' energy: -95.510 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1362.564154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.564154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.256222 (E_RNA) where: Base-Base interactions energy: -907.373 where: short stacking energy: -397.557 Base-Backbone interact. energy: -1.593 local terms energy: -457.290832 where: bonds (distance) C4'-P energy: -87.731 bonds (distance) P-C4' energy: -93.075 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -117.177 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1280.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.682350 (E_RNA) where: Base-Base interactions energy: -871.966 where: short stacking energy: -362.679 Base-Backbone interact. energy: -1.079 local terms energy: -408.637887 where: bonds (distance) C4'-P energy: -83.189 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -61.043 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1246.681968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.681968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.255254 (E_RNA) where: Base-Base interactions energy: -869.617 where: short stacking energy: -360.680 Base-Backbone interact. energy: -1.800 local terms energy: -376.838477 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -76.373 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1124.906585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.906585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.571023 (E_RNA) where: Base-Base interactions energy: -776.300 where: short stacking energy: -319.676 Base-Backbone interact. energy: -4.697 local terms energy: -345.574324 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1123.880971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.880971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.291657 (E_RNA) where: Base-Base interactions energy: -797.962 where: short stacking energy: -325.699 Base-Backbone interact. energy: 2.234 local terms energy: -329.562965 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -83.122 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1078.107748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.107748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.772166 (E_RNA) where: Base-Base interactions energy: -736.227 where: short stacking energy: -306.412 Base-Backbone interact. energy: -2.348 local terms energy: -343.196627 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -84.166 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -62.503 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1647.413593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.413593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.029182 (E_RNA) where: Base-Base interactions energy: -1106.694 where: short stacking energy: -473.279 Base-Backbone interact. energy: -3.398 local terms energy: -537.936993 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -106.034 flat angles C4'-P-C4' energy: -110.191 flat angles P-C4'-P energy: -75.902 tors. eta vs tors. theta energy: -144.102 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1536.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.259947 (E_RNA) where: Base-Base interactions energy: -1055.996 where: short stacking energy: -456.519 Base-Backbone interact. energy: -0.183 local terms energy: -482.080513 where: bonds (distance) C4'-P energy: -96.869 bonds (distance) P-C4' energy: -85.025 flat angles C4'-P-C4' energy: -101.759 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -134.152 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1490.996764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.996764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.100325 (E_RNA) where: Base-Base interactions energy: -1035.171 where: short stacking energy: -461.483 Base-Backbone interact. energy: -1.216 local terms energy: -456.712992 where: bonds (distance) C4'-P energy: -86.372 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -85.050 flat angles P-C4'-P energy: -76.511 tors. eta vs tors. theta energy: -128.908 Dist. restrs. and SS energy: 2.104 (S_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: 260 Temperature: 1.050000 Total energy: -1404.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.689317 (E_RNA) where: Base-Base interactions energy: -966.051 where: short stacking energy: -421.572 Base-Backbone interact. energy: 4.686 local terms energy: -444.323968 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -122.284 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1380.937757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.937757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.915495 (E_RNA) where: Base-Base interactions energy: -961.152 where: short stacking energy: -405.245 Base-Backbone interact. energy: 1.114 local terms energy: -422.877133 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -92.027 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -121.454 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1258.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.573683 (E_RNA) where: Base-Base interactions energy: -876.019 where: short stacking energy: -370.590 Base-Backbone interact. energy: 2.347 local terms energy: -385.901692 where: bonds (distance) C4'-P energy: -71.796 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1172.532318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.532318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.741884 (E_RNA) where: Base-Base interactions energy: -792.456 where: short stacking energy: -324.352 Base-Backbone interact. energy: -2.820 local terms energy: -378.465395 where: bonds (distance) C4'-P energy: -74.416 bonds (distance) P-C4' energy: -85.855 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1168.785068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.077118 (E_RNA) where: Base-Base interactions energy: -787.906 where: short stacking energy: -329.509 Base-Backbone interact. energy: -0.043 local terms energy: -382.128054 where: bonds (distance) C4'-P energy: -78.175 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 1.292 (S_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: 260 Temperature: 1.300000 Total energy: -1120.701954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.701954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.200628 (E_RNA) where: Base-Base interactions energy: -766.345 where: short stacking energy: -330.159 Base-Backbone interact. energy: 0.068 local terms energy: -355.924021 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1082.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.720789 (E_RNA) where: Base-Base interactions energy: -713.678 where: short stacking energy: -297.154 Base-Backbone interact. energy: -1.005 local terms energy: -370.037750 where: bonds (distance) C4'-P energy: -85.395 bonds (distance) P-C4' energy: -77.346 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1601.682390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.682390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.793374 (E_RNA) where: Base-Base interactions energy: -1117.066 where: short stacking energy: -465.965 Base-Backbone interact. energy: -2.144 local terms energy: -483.582844 where: bonds (distance) C4'-P energy: -90.110 bonds (distance) P-C4' energy: -98.894 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -68.165 tors. eta vs tors. theta energy: -128.608 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1538.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.239394 (E_RNA) where: Base-Base interactions energy: -1057.827 where: short stacking energy: -458.751 Base-Backbone interact. energy: -0.869 local terms energy: -480.543780 where: bonds (distance) C4'-P energy: -93.562 bonds (distance) P-C4' energy: -84.179 flat angles C4'-P-C4' energy: -101.750 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -133.376 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1493.581145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.581145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.377483 (E_RNA) where: Base-Base interactions energy: -1030.014 where: short stacking energy: -464.159 Base-Backbone interact. energy: -1.576 local terms energy: -464.788125 where: bonds (distance) C4'-P energy: -91.271 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -101.604 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -131.285 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1385.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.808341 (E_RNA) where: Base-Base interactions energy: -949.664 where: short stacking energy: -392.359 Base-Backbone interact. energy: -3.580 local terms energy: -434.563707 where: bonds (distance) C4'-P energy: -89.373 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -93.160 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -105.883 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1376.651401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.651401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.378980 (E_RNA) where: Base-Base interactions energy: -963.035 where: short stacking energy: -408.804 Base-Backbone interact. energy: -1.372 local terms energy: -412.971400 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -87.215 flat angles C4'-P-C4' energy: -85.216 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -115.360 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1265.694250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.694250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.698544 (E_RNA) where: Base-Base interactions energy: -859.696 where: short stacking energy: -355.743 Base-Backbone interact. energy: -0.540 local terms energy: -406.462540 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -96.392 flat angles C4'-P-C4' energy: -96.047 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1217.883674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.883674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.320337 (E_RNA) where: Base-Base interactions energy: -837.524 where: short stacking energy: -360.209 Base-Backbone interact. energy: -2.086 local terms energy: -379.710663 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -77.277 flat angles C4'-P-C4' energy: -91.104 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1133.431366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.431366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.998173 (E_RNA) where: Base-Base interactions energy: -771.829 where: short stacking energy: -331.655 Base-Backbone interact. energy: -1.957 local terms energy: -361.212484 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -76.346 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1127.424368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.424368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.515195 (E_RNA) where: Base-Base interactions energy: -786.383 where: short stacking energy: -332.513 Base-Backbone interact. energy: 5.378 local terms energy: -348.510388 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -78.343 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1057.218833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.218833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.270025 (E_RNA) where: Base-Base interactions energy: -711.390 where: short stacking energy: -293.120 Base-Backbone interact. energy: -3.570 local terms energy: -343.310209 where: bonds (distance) C4'-P energy: -79.643 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1593.456239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.456239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.864246 (E_RNA) where: Base-Base interactions energy: -1098.343 where: short stacking energy: -465.871 Base-Backbone interact. energy: -2.697 local terms energy: -493.823936 where: bonds (distance) C4'-P energy: -88.664 bonds (distance) P-C4' energy: -89.802 flat angles C4'-P-C4' energy: -98.118 flat angles P-C4'-P energy: -72.677 tors. eta vs tors. theta energy: -144.563 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1528.154465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.154465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.304044 (E_RNA) where: Base-Base interactions energy: -1055.208 where: short stacking energy: -452.293 Base-Backbone interact. energy: -0.423 local terms energy: -473.673094 where: bonds (distance) C4'-P energy: -88.591 bonds (distance) P-C4' energy: -87.450 flat angles C4'-P-C4' energy: -103.291 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -128.897 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1502.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.482144 (E_RNA) where: Base-Base interactions energy: -1035.658 where: short stacking energy: -441.938 Base-Backbone interact. energy: -3.006 local terms energy: -465.818182 where: bonds (distance) C4'-P energy: -95.189 bonds (distance) P-C4' energy: -83.873 flat angles C4'-P-C4' energy: -94.714 flat angles P-C4'-P energy: -70.544 tors. eta vs tors. theta energy: -121.498 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1424.135168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.135168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.486917 (E_RNA) where: Base-Base interactions energy: -997.004 where: short stacking energy: -413.252 Base-Backbone interact. energy: 1.050 local terms energy: -429.532902 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -97.336 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -134.213 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1363.828428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.828428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.553065 (E_RNA) where: Base-Base interactions energy: -920.742 where: short stacking energy: -399.672 Base-Backbone interact. energy: -0.068 local terms energy: -445.743509 where: bonds (distance) C4'-P energy: -88.914 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -96.723 flat angles P-C4'-P energy: -65.314 tors. eta vs tors. theta energy: -109.704 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1295.726357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.726357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.858847 (E_RNA) where: Base-Base interactions energy: -883.353 where: short stacking energy: -384.394 Base-Backbone interact. energy: -0.174 local terms energy: -413.332305 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -85.921 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: -100.606 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1187.777951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.777951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.440757 (E_RNA) where: Base-Base interactions energy: -804.873 where: short stacking energy: -332.775 Base-Backbone interact. energy: 2.243 local terms energy: -387.811349 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -77.099 flat angles C4'-P-C4' energy: -87.022 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1201.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.668405 (E_RNA) where: Base-Base interactions energy: -828.727 where: short stacking energy: -322.113 Base-Backbone interact. energy: -2.244 local terms energy: -372.696892 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -80.643 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -63.549 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1122.425455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.425455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.368533 (E_RNA) where: Base-Base interactions energy: -775.305 where: short stacking energy: -319.338 Base-Backbone interact. energy: -1.120 local terms energy: -347.943112 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -79.691 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1110.082775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.082775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.113289 (E_RNA) where: Base-Base interactions energy: -779.828 where: short stacking energy: -317.979 Base-Backbone interact. energy: 3.856 local terms energy: -336.140762 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -85.172 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1599.695588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.695588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.575904 (E_RNA) where: Base-Base interactions energy: -1107.035 where: short stacking energy: -465.075 Base-Backbone interact. energy: -4.705 local terms energy: -488.835941 where: bonds (distance) C4'-P energy: -98.140 bonds (distance) P-C4' energy: -89.904 flat angles C4'-P-C4' energy: -98.632 flat angles P-C4'-P energy: -65.635 tors. eta vs tors. theta energy: -136.525 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1529.453381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.453381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.680745 (E_RNA) where: Base-Base interactions energy: -1042.933 where: short stacking energy: -456.432 Base-Backbone interact. energy: -2.190 local terms energy: -485.556996 where: bonds (distance) C4'-P energy: -94.794 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -97.362 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1479.219981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.219981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.006972 (E_RNA) where: Base-Base interactions energy: -1018.304 where: short stacking energy: -448.928 Base-Backbone interact. energy: -0.063 local terms energy: -461.640220 where: bonds (distance) C4'-P energy: -82.354 bonds (distance) P-C4' energy: -93.006 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -73.285 tors. eta vs tors. theta energy: -123.667 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1440.930422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.641507 (E_RNA) where: Base-Base interactions energy: -979.887 where: short stacking energy: -435.237 Base-Backbone interact. energy: 1.434 local terms energy: -464.189115 where: bonds (distance) C4'-P energy: -88.442 bonds (distance) P-C4' energy: -84.523 flat angles C4'-P-C4' energy: -101.875 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -122.763 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1368.094533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.094533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.743927 (E_RNA) where: Base-Base interactions energy: -915.175 where: short stacking energy: -382.134 Base-Backbone interact. energy: -1.307 local terms energy: -454.262245 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -96.379 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -65.627 tors. eta vs tors. theta energy: -116.966 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1307.336066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.336066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.263413 (E_RNA) where: Base-Base interactions energy: -888.149 where: short stacking energy: -397.047 Base-Backbone interact. energy: 0.473 local terms energy: -422.587969 where: bonds (distance) C4'-P energy: -82.828 bonds (distance) P-C4' energy: -80.277 flat angles C4'-P-C4' energy: -78.475 flat angles P-C4'-P energy: -65.173 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 2.927 (S_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: 263 Temperature: 1.200000 Total energy: -1166.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.621232 (E_RNA) where: Base-Base interactions energy: -790.086 where: short stacking energy: -347.733 Base-Backbone interact. energy: 1.222 local terms energy: -379.756784 where: bonds (distance) C4'-P energy: -81.325 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1191.002593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.002593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.534231 (E_RNA) where: Base-Base interactions energy: -809.267 where: short stacking energy: -335.969 Base-Backbone interact. energy: 1.303 local terms energy: -383.569751 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -84.051 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1169.541265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.541265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.168641 (E_RNA) where: Base-Base interactions energy: -800.100 where: short stacking energy: -356.233 Base-Backbone interact. energy: -1.679 local terms energy: -369.389447 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -82.694 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1048.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.645662 (E_RNA) where: Base-Base interactions energy: -736.830 where: short stacking energy: -302.811 Base-Backbone interact. energy: 5.629 local terms energy: -317.444522 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1589.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.073279 (E_RNA) where: Base-Base interactions energy: -1074.874 where: short stacking energy: -451.069 Base-Backbone interact. energy: -4.267 local terms energy: -511.932702 where: bonds (distance) C4'-P energy: -99.025 bonds (distance) P-C4' energy: -91.511 flat angles C4'-P-C4' energy: -111.584 flat angles P-C4'-P energy: -78.257 tors. eta vs tors. theta energy: -131.555 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1525.639782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.639782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.965701 (E_RNA) where: Base-Base interactions energy: -1054.128 where: short stacking energy: -483.021 Base-Backbone interact. energy: -0.890 local terms energy: -470.948202 where: bonds (distance) C4'-P energy: -82.746 bonds (distance) P-C4' energy: -87.301 flat angles C4'-P-C4' energy: -93.130 flat angles P-C4'-P energy: -65.071 tors. eta vs tors. theta energy: -142.700 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1481.967646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.967646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.826465 (E_RNA) where: Base-Base interactions energy: -1008.387 where: short stacking energy: -458.012 Base-Backbone interact. energy: 0.835 local terms energy: -476.274492 where: bonds (distance) C4'-P energy: -84.722 bonds (distance) P-C4' energy: -87.988 flat angles C4'-P-C4' energy: -107.092 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -126.539 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1433.636660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.818911 (E_RNA) where: Base-Base interactions energy: -1008.602 where: short stacking energy: -453.276 Base-Backbone interact. energy: -1.241 local terms energy: -425.976351 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -82.555 flat angles C4'-P-C4' energy: -88.862 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -123.626 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1341.476315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.476315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.466656 (E_RNA) where: Base-Base interactions energy: -904.551 where: short stacking energy: -394.964 Base-Backbone interact. energy: -1.669 local terms energy: -437.246489 where: bonds (distance) C4'-P energy: -79.713 bonds (distance) P-C4' energy: -88.363 flat angles C4'-P-C4' energy: -94.523 flat angles P-C4'-P energy: -63.564 tors. eta vs tors. theta energy: -111.082 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1323.683118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.683118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.960952 (E_RNA) where: Base-Base interactions energy: -912.550 where: short stacking energy: -388.596 Base-Backbone interact. energy: 0.673 local terms energy: -415.084062 where: bonds (distance) C4'-P energy: -81.198 bonds (distance) P-C4' energy: -90.410 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -61.851 tors. eta vs tors. theta energy: -108.062 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1207.288478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.288478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.179851 (E_RNA) where: Base-Base interactions energy: -832.215 where: short stacking energy: -343.622 Base-Backbone interact. energy: 2.020 local terms energy: -378.984449 where: bonds (distance) C4'-P energy: -78.046 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -78.637 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1145.161453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.161453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.549264 (E_RNA) where: Base-Base interactions energy: -782.836 where: short stacking energy: -304.066 Base-Backbone interact. energy: 2.557 local terms energy: -366.270296 where: bonds (distance) C4'-P energy: -73.408 bonds (distance) P-C4' energy: -86.825 flat angles C4'-P-C4' energy: -76.960 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1136.890523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.890523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.864461 (E_RNA) where: Base-Base interactions energy: -780.289 where: short stacking energy: -347.264 Base-Backbone interact. energy: -3.214 local terms energy: -356.362124 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -89.331 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1088.024758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.024758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.856177 (E_RNA) where: Base-Base interactions energy: -726.056 where: short stacking energy: -305.075 Base-Backbone interact. energy: -3.782 local terms energy: -360.018269 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -95.004 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1624.073977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.073977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.177748 (E_RNA) where: Base-Base interactions energy: -1120.452 where: short stacking energy: -478.115 Base-Backbone interact. energy: 1.551 local terms energy: -506.276229 where: bonds (distance) C4'-P energy: -90.942 bonds (distance) P-C4' energy: -87.817 flat angles C4'-P-C4' energy: -114.854 flat angles P-C4'-P energy: -74.081 tors. eta vs tors. theta energy: -138.582 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1525.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.619066 (E_RNA) where: Base-Base interactions energy: -1055.367 where: short stacking energy: -477.858 Base-Backbone interact. energy: 0.205 local terms energy: -471.456610 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -97.373 flat angles P-C4'-P energy: -71.100 tors. eta vs tors. theta energy: -139.281 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1446.083575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.083575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.241412 (E_RNA) where: Base-Base interactions energy: -984.317 where: short stacking energy: -423.570 Base-Backbone interact. energy: -2.167 local terms energy: -461.758152 where: bonds (distance) C4'-P energy: -91.461 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -103.664 flat angles P-C4'-P energy: -69.250 tors. eta vs tors. theta energy: -127.092 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1432.677093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.677093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.578162 (E_RNA) where: Base-Base interactions energy: -986.656 where: short stacking energy: -422.394 Base-Backbone interact. energy: -0.864 local terms energy: -446.058595 where: bonds (distance) C4'-P energy: -85.815 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -89.379 flat angles P-C4'-P energy: -72.962 tors. eta vs tors. theta energy: -125.131 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1379.386719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.386719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.497834 (E_RNA) where: Base-Base interactions energy: -964.723 where: short stacking energy: -412.181 Base-Backbone interact. energy: -1.480 local terms energy: -414.295321 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -75.636 flat angles C4'-P-C4' energy: -86.831 flat angles P-C4'-P energy: -76.858 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1338.313760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.313760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.256852 (E_RNA) where: Base-Base interactions energy: -929.749 where: short stacking energy: -410.569 Base-Backbone interact. energy: -1.040 local terms energy: -409.468287 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -110.966 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1280.121726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.121726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.908270 (E_RNA) where: Base-Base interactions energy: -863.899 where: short stacking energy: -378.790 Base-Backbone interact. energy: -3.180 local terms energy: -416.828906 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -85.781 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1167.536901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.536901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.567005 (E_RNA) where: Base-Base interactions energy: -801.277 where: short stacking energy: -335.569 Base-Backbone interact. energy: 0.912 local terms energy: -368.202362 where: bonds (distance) C4'-P energy: -75.150 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1079.294474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.294474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.453137 (E_RNA) where: Base-Base interactions energy: -738.309 where: short stacking energy: -326.138 Base-Backbone interact. energy: 0.959 local terms energy: -343.102872 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -71.097 flat angles C4'-P-C4' energy: -87.768 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1054.255573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.255573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.128214 (E_RNA) where: Base-Base interactions energy: -744.731 where: short stacking energy: -321.385 Base-Backbone interact. energy: -1.469 local terms energy: -309.928852 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -85.007 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1607.531954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.531954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.194119 (E_RNA) where: Base-Base interactions energy: -1112.469 where: short stacking energy: -476.204 Base-Backbone interact. energy: -1.502 local terms energy: -496.223790 where: bonds (distance) C4'-P energy: -88.158 bonds (distance) P-C4' energy: -97.134 flat angles C4'-P-C4' energy: -102.203 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -138.178 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1551.795758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.795758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.485069 (E_RNA) where: Base-Base interactions energy: -1070.575 where: short stacking energy: -484.501 Base-Backbone interact. energy: -2.839 local terms energy: -480.071878 where: bonds (distance) C4'-P energy: -83.263 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -111.296 flat angles P-C4'-P energy: -60.867 tors. eta vs tors. theta energy: -138.978 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1461.508146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.508146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.924505 (E_RNA) where: Base-Base interactions energy: -1006.151 where: short stacking energy: -423.675 Base-Backbone interact. energy: -1.765 local terms energy: -456.008896 where: bonds (distance) C4'-P energy: -97.816 bonds (distance) P-C4' energy: -88.310 flat angles C4'-P-C4' energy: -96.417 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -116.895 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1424.016089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.016089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.824113 (E_RNA) where: Base-Base interactions energy: -967.111 where: short stacking energy: -431.282 Base-Backbone interact. energy: -1.031 local terms energy: -456.681641 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -85.840 flat angles C4'-P-C4' energy: -94.793 flat angles P-C4'-P energy: -72.696 tors. eta vs tors. theta energy: -130.062 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1398.093337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.093337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.784852 (E_RNA) where: Base-Base interactions energy: -955.300 where: short stacking energy: -416.397 Base-Backbone interact. energy: -1.731 local terms energy: -442.754092 where: bonds (distance) C4'-P energy: -83.245 bonds (distance) P-C4' energy: -92.218 flat angles C4'-P-C4' energy: -88.028 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -117.089 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1317.444311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.444311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.516137 (E_RNA) where: Base-Base interactions energy: -888.730 where: short stacking energy: -380.600 Base-Backbone interact. energy: -1.410 local terms energy: -429.375313 where: bonds (distance) C4'-P energy: -87.611 bonds (distance) P-C4' energy: -80.922 flat angles C4'-P-C4' energy: -95.051 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1260.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.853001 (E_RNA) where: Base-Base interactions energy: -873.935 where: short stacking energy: -351.466 Base-Backbone interact. energy: -0.614 local terms energy: -387.304015 where: bonds (distance) C4'-P energy: -73.443 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -106.899 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1170.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.048094 (E_RNA) where: Base-Base interactions energy: -798.914 where: short stacking energy: -345.972 Base-Backbone interact. energy: -0.714 local terms energy: -372.419456 where: bonds (distance) C4'-P energy: -74.284 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -79.544 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1122.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.625893 (E_RNA) where: Base-Base interactions energy: -788.556 where: short stacking energy: -338.508 Base-Backbone interact. energy: -1.953 local terms energy: -335.117098 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -72.731 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1064.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.776492 (E_RNA) where: Base-Base interactions energy: -747.269 where: short stacking energy: -299.031 Base-Backbone interact. energy: -1.443 local terms energy: -318.063851 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -69.336 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1597.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.534985 (E_RNA) where: Base-Base interactions energy: -1104.951 where: short stacking energy: -491.469 Base-Backbone interact. energy: -2.327 local terms energy: -492.256450 where: bonds (distance) C4'-P energy: -90.104 bonds (distance) P-C4' energy: -95.519 flat angles C4'-P-C4' energy: -100.541 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -136.759 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1547.717857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.717857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.860230 (E_RNA) where: Base-Base interactions energy: -1053.248 where: short stacking energy: -462.551 Base-Backbone interact. energy: -1.598 local terms energy: -494.014730 where: bonds (distance) C4'-P energy: -95.102 bonds (distance) P-C4' energy: -93.288 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -136.086 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1514.688125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.576323 (E_RNA) where: Base-Base interactions energy: -1058.815 where: short stacking energy: -449.589 Base-Backbone interact. energy: -0.670 local terms energy: -457.091427 where: bonds (distance) C4'-P energy: -83.019 bonds (distance) P-C4' energy: -79.591 flat angles C4'-P-C4' energy: -102.150 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1421.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.278319 (E_RNA) where: Base-Base interactions energy: -986.431 where: short stacking energy: -431.644 Base-Backbone interact. energy: 1.795 local terms energy: -439.642836 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -80.513 flat angles C4'-P-C4' energy: -89.795 flat angles P-C4'-P energy: -59.811 tors. eta vs tors. theta energy: -130.336 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1402.740334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.740334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.425820 (E_RNA) where: Base-Base interactions energy: -998.741 where: short stacking energy: -438.655 Base-Backbone interact. energy: -0.621 local terms energy: -406.063526 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -72.010 flat angles C4'-P-C4' energy: -89.774 flat angles P-C4'-P energy: -63.218 tors. eta vs tors. theta energy: -119.650 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1311.403524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.403524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.636597 (E_RNA) where: Base-Base interactions energy: -912.473 where: short stacking energy: -389.713 Base-Backbone interact. energy: -1.684 local terms energy: -400.479908 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -57.742 tors. eta vs tors. theta energy: -108.279 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1242.354681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.354681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.962850 (E_RNA) where: Base-Base interactions energy: -853.261 where: short stacking energy: -368.330 Base-Backbone interact. energy: -0.702 local terms energy: -390.000001 where: bonds (distance) C4'-P energy: -75.972 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -52.292 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1186.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.658939 (E_RNA) where: Base-Base interactions energy: -818.104 where: short stacking energy: -333.441 Base-Backbone interact. energy: 2.733 local terms energy: -375.287905 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1123.887795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.887795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.288982 (E_RNA) where: Base-Base interactions energy: -792.306 where: short stacking energy: -346.183 Base-Backbone interact. energy: -0.119 local terms energy: -332.864306 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1089.044898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.044898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.562459 (E_RNA) where: Base-Base interactions energy: -773.740 where: short stacking energy: -314.982 Base-Backbone interact. energy: -0.003 local terms energy: -316.819174 where: bonds (distance) C4'-P energy: -80.359 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1561.993406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.993406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.654004 (E_RNA) where: Base-Base interactions energy: -1076.275 where: short stacking energy: -501.250 Base-Backbone interact. energy: -0.419 local terms energy: -485.960396 where: bonds (distance) C4'-P energy: -80.151 bonds (distance) P-C4' energy: -89.730 flat angles C4'-P-C4' energy: -101.589 flat angles P-C4'-P energy: -81.499 tors. eta vs tors. theta energy: -132.992 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1541.137497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.137497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.402733 (E_RNA) where: Base-Base interactions energy: -1064.504 where: short stacking energy: -451.739 Base-Backbone interact. energy: -1.460 local terms energy: -479.438922 where: bonds (distance) C4'-P energy: -95.167 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -100.674 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -138.972 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1513.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.877801 (E_RNA) where: Base-Base interactions energy: -1035.677 where: short stacking energy: -456.979 Base-Backbone interact. energy: 2.339 local terms energy: -481.540405 where: bonds (distance) C4'-P energy: -102.527 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -103.929 flat angles P-C4'-P energy: -71.847 tors. eta vs tors. theta energy: -131.928 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1405.787191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.787191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.960174 (E_RNA) where: Base-Base interactions energy: -963.351 where: short stacking energy: -427.010 Base-Backbone interact. energy: 0.432 local terms energy: -444.040307 where: bonds (distance) C4'-P energy: -77.922 bonds (distance) P-C4' energy: -89.576 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1372.537141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.537141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.483609 (E_RNA) where: Base-Base interactions energy: -939.890 where: short stacking energy: -415.148 Base-Backbone interact. energy: -0.607 local terms energy: -433.987197 where: bonds (distance) C4'-P energy: -76.180 bonds (distance) P-C4' energy: -89.273 flat angles C4'-P-C4' energy: -85.560 flat angles P-C4'-P energy: -66.906 tors. eta vs tors. theta energy: -116.068 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1365.651174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.525479 (E_RNA) where: Base-Base interactions energy: -946.576 where: short stacking energy: -395.625 Base-Backbone interact. energy: -0.486 local terms energy: -420.464020 where: bonds (distance) C4'-P energy: -82.753 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -108.517 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1206.347400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.347400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.821888 (E_RNA) where: Base-Base interactions energy: -820.678 where: short stacking energy: -349.145 Base-Backbone interact. energy: -1.869 local terms energy: -385.274846 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -88.822 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1156.809697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.809697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.914086 (E_RNA) where: Base-Base interactions energy: -813.768 where: short stacking energy: -333.596 Base-Backbone interact. energy: 2.804 local terms energy: -346.950348 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1113.051413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.051413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.299743 (E_RNA) where: Base-Base interactions energy: -781.806 where: short stacking energy: -315.769 Base-Backbone interact. energy: -2.952 local terms energy: -332.542037 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -78.406 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1063.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.450464 (E_RNA) where: Base-Base interactions energy: -733.646 where: short stacking energy: -300.608 Base-Backbone interact. energy: 0.415 local terms energy: -331.219735 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1557.095816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.095816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.057430 (E_RNA) where: Base-Base interactions energy: -1066.883 where: short stacking energy: -491.260 Base-Backbone interact. energy: -2.521 local terms energy: -488.653141 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -90.759 flat angles C4'-P-C4' energy: -111.555 flat angles P-C4'-P energy: -74.848 tors. eta vs tors. theta energy: -129.079 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1552.967267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.351092 (E_RNA) where: Base-Base interactions energy: -1087.005 where: short stacking energy: -459.345 Base-Backbone interact. energy: -0.783 local terms energy: -468.563494 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -95.020 flat angles C4'-P-C4' energy: -94.667 flat angles P-C4'-P energy: -64.890 tors. eta vs tors. theta energy: -136.463 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1508.103581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.103581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.983204 (E_RNA) where: Base-Base interactions energy: -1033.796 where: short stacking energy: -453.058 Base-Backbone interact. energy: -1.531 local terms energy: -473.655290 where: bonds (distance) C4'-P energy: -92.566 bonds (distance) P-C4' energy: -92.711 flat angles C4'-P-C4' energy: -94.801 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -132.856 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1424.590101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.590101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.939840 (E_RNA) where: Base-Base interactions energy: -962.036 where: short stacking energy: -429.179 Base-Backbone interact. energy: -0.245 local terms energy: -464.659163 where: bonds (distance) C4'-P energy: -93.222 bonds (distance) P-C4' energy: -84.154 flat angles C4'-P-C4' energy: -107.991 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -114.133 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1400.384256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.384256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.609129 (E_RNA) where: Base-Base interactions energy: -974.434 where: short stacking energy: -430.402 Base-Backbone interact. energy: 0.530 local terms energy: -430.705506 where: bonds (distance) C4'-P energy: -79.618 bonds (distance) P-C4' energy: -81.656 flat angles C4'-P-C4' energy: -93.096 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -120.745 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1355.424912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.424912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.788363 (E_RNA) where: Base-Base interactions energy: -943.250 where: short stacking energy: -416.403 Base-Backbone interact. energy: -1.323 local terms energy: -413.214654 where: bonds (distance) C4'-P energy: -71.397 bonds (distance) P-C4' energy: -84.467 flat angles C4'-P-C4' energy: -94.167 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1263.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.973413 (E_RNA) where: Base-Base interactions energy: -869.145 where: short stacking energy: -391.140 Base-Backbone interact. energy: 3.205 local terms energy: -399.033219 where: bonds (distance) C4'-P energy: -81.182 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -94.602 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -94.059 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1210.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.980417 (E_RNA) where: Base-Base interactions energy: -821.692 where: short stacking energy: -351.806 Base-Backbone interact. energy: -0.758 local terms energy: -389.530162 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -99.629 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1135.668041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.668041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.090666 (E_RNA) where: Base-Base interactions energy: -790.128 where: short stacking energy: -334.147 Base-Backbone interact. energy: 1.865 local terms energy: -348.827509 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1087.728587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.728587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.061302 (E_RNA) where: Base-Base interactions energy: -763.118 where: short stacking energy: -301.754 Base-Backbone interact. energy: -1.182 local terms energy: -325.761568 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1587.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.285701 (E_RNA) where: Base-Base interactions energy: -1110.402 where: short stacking energy: -446.792 Base-Backbone interact. energy: -5.618 local terms energy: -474.265035 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -83.957 flat angles C4'-P-C4' energy: -102.257 flat angles P-C4'-P energy: -72.593 tors. eta vs tors. theta energy: -131.299 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1538.760634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.760634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.242245 (E_RNA) where: Base-Base interactions energy: -1064.265 where: short stacking energy: -467.017 Base-Backbone interact. energy: -3.508 local terms energy: -472.469367 where: bonds (distance) C4'-P energy: -86.306 bonds (distance) P-C4' energy: -81.527 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -81.569 tors. eta vs tors. theta energy: -122.989 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1525.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.974348 (E_RNA) where: Base-Base interactions energy: -1053.949 where: short stacking energy: -457.063 Base-Backbone interact. energy: -2.658 local terms energy: -469.367822 where: bonds (distance) C4'-P energy: -90.386 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -71.248 tors. eta vs tors. theta energy: -136.335 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1416.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.408483 (E_RNA) where: Base-Base interactions energy: -962.594 where: short stacking energy: -401.924 Base-Backbone interact. energy: -1.857 local terms energy: -452.956907 where: bonds (distance) C4'-P energy: -85.761 bonds (distance) P-C4' energy: -90.183 flat angles C4'-P-C4' energy: -95.231 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -122.414 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1411.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.256015 (E_RNA) where: Base-Base interactions energy: -962.684 where: short stacking energy: -429.295 Base-Backbone interact. energy: 0.429 local terms energy: -451.001756 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -132.019 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1322.540444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.540444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.734744 (E_RNA) where: Base-Base interactions energy: -916.180 where: short stacking energy: -386.574 Base-Backbone interact. energy: -0.907 local terms energy: -407.648599 where: bonds (distance) C4'-P energy: -75.548 bonds (distance) P-C4' energy: -87.368 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -107.320 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1239.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.335098 (E_RNA) where: Base-Base interactions energy: -838.991 where: short stacking energy: -365.541 Base-Backbone interact. energy: 0.897 local terms energy: -403.241015 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1177.076903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.076903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.890518 (E_RNA) where: Base-Base interactions energy: -805.377 where: short stacking energy: -328.003 Base-Backbone interact. energy: -0.538 local terms energy: -372.974772 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1110.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.288813 (E_RNA) where: Base-Base interactions energy: -764.319 where: short stacking energy: -315.888 Base-Backbone interact. energy: -0.254 local terms energy: -348.716267 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -77.029 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1114.743135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.743135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.432797 (E_RNA) where: Base-Base interactions energy: -788.880 where: short stacking energy: -316.075 Base-Backbone interact. energy: -2.412 local terms energy: -327.140758 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -85.525 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1617.016194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.554055 (E_RNA) where: Base-Base interactions energy: -1127.946 where: short stacking energy: -479.213 Base-Backbone interact. energy: 0.725 local terms energy: -492.332956 where: bonds (distance) C4'-P energy: -88.095 bonds (distance) P-C4' energy: -85.849 flat angles C4'-P-C4' energy: -105.617 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -140.017 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1535.856381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.856381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.111044 (E_RNA) where: Base-Base interactions energy: -1058.433 where: short stacking energy: -475.666 Base-Backbone interact. energy: -1.339 local terms energy: -478.338687 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -85.177 flat angles C4'-P-C4' energy: -102.158 flat angles P-C4'-P energy: -72.824 tors. eta vs tors. theta energy: -136.151 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1527.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.810654 (E_RNA) where: Base-Base interactions energy: -1072.240 where: short stacking energy: -469.862 Base-Backbone interact. energy: 2.433 local terms energy: -459.003650 where: bonds (distance) C4'-P energy: -83.810 bonds (distance) P-C4' energy: -78.368 flat angles C4'-P-C4' energy: -94.033 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -133.001 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1428.845388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.315438 (E_RNA) where: Base-Base interactions energy: -1000.310 where: short stacking energy: -436.042 Base-Backbone interact. energy: -0.806 local terms energy: -430.198824 where: bonds (distance) C4'-P energy: -88.870 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -89.584 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -123.961 Dist. restrs. and SS energy: 2.470 (S_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: 271 Temperature: 1.100000 Total energy: -1388.040494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.040494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.392723 (E_RNA) where: Base-Base interactions energy: -970.616 where: short stacking energy: -398.950 Base-Backbone interact. energy: -0.777 local terms energy: -417.999058 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -87.014 flat angles C4'-P-C4' energy: -91.890 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -121.919 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1300.599684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.599684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.606631 (E_RNA) where: Base-Base interactions energy: -901.223 where: short stacking energy: -388.050 Base-Backbone interact. energy: -1.052 local terms energy: -399.332105 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -87.244 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1239.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.062671 (E_RNA) where: Base-Base interactions energy: -848.799 where: short stacking energy: -372.333 Base-Backbone interact. energy: 2.633 local terms energy: -394.896570 where: bonds (distance) C4'-P energy: -84.299 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1200.818406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.818406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.240717 (E_RNA) where: Base-Base interactions energy: -836.763 where: short stacking energy: -359.091 Base-Backbone interact. energy: -0.306 local terms energy: -366.171391 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -80.555 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1123.946319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.946319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.756106 (E_RNA) where: Base-Base interactions energy: -786.032 where: short stacking energy: -326.453 Base-Backbone interact. energy: -1.125 local terms energy: -339.599151 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1126.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.424672 (E_RNA) where: Base-Base interactions energy: -806.670 where: short stacking energy: -344.154 Base-Backbone interact. energy: 0.555 local terms energy: -322.309512 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -81.260 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1609.335821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.335821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.430001 (E_RNA) where: Base-Base interactions energy: -1105.621 where: short stacking energy: -468.366 Base-Backbone interact. energy: -1.144 local terms energy: -503.664831 where: bonds (distance) C4'-P energy: -95.031 bonds (distance) P-C4' energy: -97.170 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -74.214 tors. eta vs tors. theta energy: -133.125 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1518.975435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.975435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.557663 (E_RNA) where: Base-Base interactions energy: -1035.909 where: short stacking energy: -474.466 Base-Backbone interact. energy: -0.214 local terms energy: -484.434413 where: bonds (distance) C4'-P energy: -77.642 bonds (distance) P-C4' energy: -98.024 flat angles C4'-P-C4' energy: -103.924 flat angles P-C4'-P energy: -71.921 tors. eta vs tors. theta energy: -132.922 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1549.622445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.622445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.154990 (E_RNA) where: Base-Base interactions energy: -1074.580 where: short stacking energy: -471.223 Base-Backbone interact. energy: -1.410 local terms energy: -475.165496 where: bonds (distance) C4'-P energy: -88.440 bonds (distance) P-C4' energy: -88.382 flat angles C4'-P-C4' energy: -98.243 flat angles P-C4'-P energy: -69.072 tors. eta vs tors. theta energy: -131.028 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1438.850276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.850276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.967063 (E_RNA) where: Base-Base interactions energy: -988.969 where: short stacking energy: -430.548 Base-Backbone interact. energy: -0.834 local terms energy: -451.163780 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -101.581 flat angles P-C4'-P energy: -67.539 tors. eta vs tors. theta energy: -127.428 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1363.133323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.133323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.046053 (E_RNA) where: Base-Base interactions energy: -913.607 where: short stacking energy: -396.442 Base-Backbone interact. energy: -1.335 local terms energy: -450.103787 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -110.023 flat angles P-C4'-P energy: -58.684 tors. eta vs tors. theta energy: -118.137 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1301.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.671562 (E_RNA) where: Base-Base interactions energy: -880.290 where: short stacking energy: -358.343 Base-Backbone interact. energy: 0.395 local terms energy: -422.776069 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -92.557 flat angles C4'-P-C4' energy: -92.343 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1222.458797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.458797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.857434 (E_RNA) where: Base-Base interactions energy: -852.481 where: short stacking energy: -377.820 Base-Backbone interact. energy: 0.691 local terms energy: -372.066640 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -94.989 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1176.420667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.420667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.796754 (E_RNA) where: Base-Base interactions energy: -809.868 where: short stacking energy: -329.747 Base-Backbone interact. energy: -0.504 local terms energy: -368.424475 where: bonds (distance) C4'-P energy: -82.294 bonds (distance) P-C4' energy: -75.250 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -86.747 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1155.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.843883 (E_RNA) where: Base-Base interactions energy: -780.568 where: short stacking energy: -324.079 Base-Backbone interact. energy: -0.151 local terms energy: -378.124895 where: bonds (distance) C4'-P energy: -78.542 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1114.566593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.566593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.926146 (E_RNA) where: Base-Base interactions energy: -765.459 where: short stacking energy: -310.583 Base-Backbone interact. energy: -1.635 local terms energy: -348.831870 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -88.178 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1615.937084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.937084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.501602 (E_RNA) where: Base-Base interactions energy: -1123.015 where: short stacking energy: -488.253 Base-Backbone interact. energy: -1.312 local terms energy: -493.174554 where: bonds (distance) C4'-P energy: -87.132 bonds (distance) P-C4' energy: -94.551 flat angles C4'-P-C4' energy: -108.918 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -135.324 Dist. restrs. and SS energy: 1.565 (S_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: 273 Temperature: 0.950000 Total energy: -1529.541765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.541765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.904170 (E_RNA) where: Base-Base interactions energy: -1056.100 where: short stacking energy: -481.060 Base-Backbone interact. energy: -0.778 local terms energy: -475.025920 where: bonds (distance) C4'-P energy: -90.411 bonds (distance) P-C4' energy: -75.110 flat angles C4'-P-C4' energy: -113.437 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -132.083 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1522.352945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.352945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.775654 (E_RNA) where: Base-Base interactions energy: -1055.955 where: short stacking energy: -448.156 Base-Backbone interact. energy: 0.789 local terms energy: -468.610297 where: bonds (distance) C4'-P energy: -86.790 bonds (distance) P-C4' energy: -84.935 flat angles C4'-P-C4' energy: -95.187 flat angles P-C4'-P energy: -71.219 tors. eta vs tors. theta energy: -130.480 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1414.674927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.674927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.911166 (E_RNA) where: Base-Base interactions energy: -950.802 where: short stacking energy: -424.003 Base-Backbone interact. energy: -1.748 local terms energy: -463.360868 where: bonds (distance) C4'-P energy: -85.922 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1350.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.633546 (E_RNA) where: Base-Base interactions energy: -946.347 where: short stacking energy: -398.602 Base-Backbone interact. energy: -0.253 local terms energy: -406.033149 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -92.118 flat angles C4'-P-C4' energy: -86.528 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -108.507 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1313.457247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.457247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.341981 (E_RNA) where: Base-Base interactions energy: -922.897 where: short stacking energy: -406.051 Base-Backbone interact. energy: -1.278 local terms energy: -392.167135 where: bonds (distance) C4'-P energy: -73.819 bonds (distance) P-C4' energy: -87.946 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -108.586 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1204.523239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.523239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.291301 (E_RNA) where: Base-Base interactions energy: -857.929 where: short stacking energy: -367.565 Base-Backbone interact. energy: -0.721 local terms energy: -350.640542 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -92.216 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -96.578 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1182.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.387943 (E_RNA) where: Base-Base interactions energy: -780.252 where: short stacking energy: -321.576 Base-Backbone interact. energy: -0.380 local terms energy: -403.756095 where: bonds (distance) C4'-P energy: -84.812 bonds (distance) P-C4' energy: -81.766 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1112.690144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.690144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.948366 (E_RNA) where: Base-Base interactions energy: -791.694 where: short stacking energy: -321.462 Base-Backbone interact. energy: -0.233 local terms energy: -324.021532 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -75.799 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1080.222159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.222159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.402086 (E_RNA) where: Base-Base interactions energy: -715.587 where: short stacking energy: -286.619 Base-Backbone interact. energy: -1.982 local terms energy: -364.833464 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -83.467 flat angles C4'-P-C4' energy: -85.819 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1621.397690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.397690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.266488 (E_RNA) where: Base-Base interactions energy: -1121.245 where: short stacking energy: -501.475 Base-Backbone interact. energy: 0.193 local terms energy: -503.214576 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -94.114 flat angles C4'-P-C4' energy: -107.480 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -148.572 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1546.475231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.475231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.064105 (E_RNA) where: Base-Base interactions energy: -1049.580 where: short stacking energy: -465.013 Base-Backbone interact. energy: -1.665 local terms energy: -496.818980 where: bonds (distance) C4'-P energy: -91.850 bonds (distance) P-C4' energy: -83.421 flat angles C4'-P-C4' energy: -108.388 flat angles P-C4'-P energy: -76.411 tors. eta vs tors. theta energy: -136.748 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1533.347085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.347085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.128797 (E_RNA) where: Base-Base interactions energy: -1063.941 where: short stacking energy: -466.474 Base-Backbone interact. energy: -2.853 local terms energy: -468.334804 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -98.955 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -140.936 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1416.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.160843 (E_RNA) where: Base-Base interactions energy: -983.358 where: short stacking energy: -439.639 Base-Backbone interact. energy: 0.387 local terms energy: -434.190557 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -80.594 flat angles C4'-P-C4' energy: -94.778 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -122.757 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1351.742431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.881588 (E_RNA) where: Base-Base interactions energy: -917.729 where: short stacking energy: -389.582 Base-Backbone interact. energy: -0.632 local terms energy: -434.520772 where: bonds (distance) C4'-P energy: -74.936 bonds (distance) P-C4' energy: -89.046 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -121.976 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1324.609757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.609757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.023069 (E_RNA) where: Base-Base interactions energy: -900.224 where: short stacking energy: -397.362 Base-Backbone interact. energy: -0.939 local terms energy: -425.860085 where: bonds (distance) C4'-P energy: -80.542 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -109.966 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1223.149421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.149421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.778269 (E_RNA) where: Base-Base interactions energy: -830.191 where: short stacking energy: -357.824 Base-Backbone interact. energy: 1.582 local terms energy: -397.169201 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -101.671 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1159.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.730971 (E_RNA) where: Base-Base interactions energy: -792.363 where: short stacking energy: -342.013 Base-Backbone interact. energy: 3.422 local terms energy: -371.789840 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -78.559 flat angles C4'-P-C4' energy: -85.877 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1091.711920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.330223 (E_RNA) where: Base-Base interactions energy: -773.887 where: short stacking energy: -326.624 Base-Backbone interact. energy: -2.437 local terms energy: -316.006780 where: bonds (distance) C4'-P energy: -77.378 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1073.524554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.524554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.028761 (E_RNA) where: Base-Base interactions energy: -741.767 where: short stacking energy: -302.263 Base-Backbone interact. energy: 1.355 local terms energy: -335.616233 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -72.684 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1610.920920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.920920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.391904 (E_RNA) where: Base-Base interactions energy: -1106.898 where: short stacking energy: -461.694 Base-Backbone interact. energy: -3.704 local terms energy: -502.789599 where: bonds (distance) C4'-P energy: -86.711 bonds (distance) P-C4' energy: -88.419 flat angles C4'-P-C4' energy: -106.782 flat angles P-C4'-P energy: -73.913 tors. eta vs tors. theta energy: -146.965 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1601.392354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.392354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.118248 (E_RNA) where: Base-Base interactions energy: -1084.982 where: short stacking energy: -465.087 Base-Backbone interact. energy: -1.801 local terms energy: -516.335081 where: bonds (distance) C4'-P energy: -96.809 bonds (distance) P-C4' energy: -107.708 flat angles C4'-P-C4' energy: -102.413 flat angles P-C4'-P energy: -72.940 tors. eta vs tors. theta energy: -136.465 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1512.041837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.041837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.434397 (E_RNA) where: Base-Base interactions energy: -1036.671 where: short stacking energy: -454.507 Base-Backbone interact. energy: -0.559 local terms energy: -476.204347 where: bonds (distance) C4'-P energy: -83.814 bonds (distance) P-C4' energy: -93.529 flat angles C4'-P-C4' energy: -102.541 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -140.835 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1401.678210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.678210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.342611 (E_RNA) where: Base-Base interactions energy: -963.373 where: short stacking energy: -411.420 Base-Backbone interact. energy: -1.249 local terms energy: -438.721011 where: bonds (distance) C4'-P energy: -85.990 bonds (distance) P-C4' energy: -91.512 flat angles C4'-P-C4' energy: -89.269 flat angles P-C4'-P energy: -57.615 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1355.510684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.510684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.793721 (E_RNA) where: Base-Base interactions energy: -911.832 where: short stacking energy: -396.955 Base-Backbone interact. energy: -1.294 local terms energy: -444.667391 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -102.091 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -113.158 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1269.784966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.784966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.924108 (E_RNA) where: Base-Base interactions energy: -865.169 where: short stacking energy: -363.590 Base-Backbone interact. energy: 1.611 local terms energy: -407.366293 where: bonds (distance) C4'-P energy: -85.378 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -98.621 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1216.262278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.614492 (E_RNA) where: Base-Base interactions energy: -836.013 where: short stacking energy: -324.187 Base-Backbone interact. energy: -2.362 local terms energy: -379.239083 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -84.391 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1183.184886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.184886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.431569 (E_RNA) where: Base-Base interactions energy: -813.602 where: short stacking energy: -348.664 Base-Backbone interact. energy: -1.794 local terms energy: -369.035595 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -93.150 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1117.073077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.073077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.869844 (E_RNA) where: Base-Base interactions energy: -776.079 where: short stacking energy: -318.087 Base-Backbone interact. energy: -0.421 local terms energy: -343.369807 where: bonds (distance) C4'-P energy: -75.383 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -74.109 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -76.606 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1105.080924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.219797 (E_RNA) where: Base-Base interactions energy: -753.609 where: short stacking energy: -307.860 Base-Backbone interact. energy: -0.272 local terms energy: -353.338851 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -87.550 flat angles C4'-P-C4' energy: -88.597 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1611.289541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.289541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.806751 (E_RNA) where: Base-Base interactions energy: -1112.124 where: short stacking energy: -476.163 Base-Backbone interact. energy: -3.820 local terms energy: -496.862725 where: bonds (distance) C4'-P energy: -89.897 bonds (distance) P-C4' energy: -95.150 flat angles C4'-P-C4' energy: -106.595 flat angles P-C4'-P energy: -66.574 tors. eta vs tors. theta energy: -138.647 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1593.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.438453 (E_RNA) where: Base-Base interactions energy: -1104.930 where: short stacking energy: -460.126 Base-Backbone interact. energy: -0.103 local terms energy: -490.405968 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -92.534 flat angles C4'-P-C4' energy: -108.706 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -143.272 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1481.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.166570 (E_RNA) where: Base-Base interactions energy: -1011.685 where: short stacking energy: -452.363 Base-Backbone interact. energy: -0.232 local terms energy: -470.249576 where: bonds (distance) C4'-P energy: -91.568 bonds (distance) P-C4' energy: -90.769 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -129.943 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1379.534436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.534436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.153027 (E_RNA) where: Base-Base interactions energy: -968.667 where: short stacking energy: -422.862 Base-Backbone interact. energy: -1.503 local terms energy: -409.982415 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -82.032 flat angles C4'-P-C4' energy: -95.174 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -105.104 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1398.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.002569 (E_RNA) where: Base-Base interactions energy: -964.600 where: short stacking energy: -417.650 Base-Backbone interact. energy: -0.093 local terms energy: -435.308869 where: bonds (distance) C4'-P energy: -71.508 bonds (distance) P-C4' energy: -85.771 flat angles C4'-P-C4' energy: -98.509 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -121.122 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1258.919831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.919831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.540564 (E_RNA) where: Base-Base interactions energy: -854.115 where: short stacking energy: -355.578 Base-Backbone interact. energy: -1.652 local terms energy: -403.773820 where: bonds (distance) C4'-P energy: -81.418 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -78.813 flat angles P-C4'-P energy: -70.716 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1232.303332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.729972 (E_RNA) where: Base-Base interactions energy: -850.738 where: short stacking energy: -356.869 Base-Backbone interact. energy: 1.346 local terms energy: -384.338022 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -92.928 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1204.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.897819 (E_RNA) where: Base-Base interactions energy: -844.959 where: short stacking energy: -364.945 Base-Backbone interact. energy: 1.192 local terms energy: -362.130750 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -90.856 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1129.195153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.195153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.331921 (E_RNA) where: Base-Base interactions energy: -752.980 where: short stacking energy: -305.009 Base-Backbone interact. energy: 0.818 local terms energy: -379.170147 where: bonds (distance) C4'-P energy: -82.309 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -86.051 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1053.129891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.129891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.819640 (E_RNA) where: Base-Base interactions energy: -715.802 where: short stacking energy: -306.122 Base-Backbone interact. energy: -1.899 local terms energy: -338.118226 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -79.819 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1597.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.773734 (E_RNA) where: Base-Base interactions energy: -1100.401 where: short stacking energy: -473.902 Base-Backbone interact. energy: -3.310 local terms energy: -496.063265 where: bonds (distance) C4'-P energy: -90.527 bonds (distance) P-C4' energy: -96.558 flat angles C4'-P-C4' energy: -103.441 flat angles P-C4'-P energy: -75.430 tors. eta vs tors. theta energy: -130.108 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1572.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.387001 (E_RNA) where: Base-Base interactions energy: -1117.229 where: short stacking energy: -475.759 Base-Backbone interact. energy: -1.588 local terms energy: -454.569829 where: bonds (distance) C4'-P energy: -80.792 bonds (distance) P-C4' energy: -84.691 flat angles C4'-P-C4' energy: -98.206 flat angles P-C4'-P energy: -57.808 tors. eta vs tors. theta energy: -133.073 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1469.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.440001 (E_RNA) where: Base-Base interactions energy: -1006.209 where: short stacking energy: -429.904 Base-Backbone interact. energy: -0.765 local terms energy: -464.466060 where: bonds (distance) C4'-P energy: -86.602 bonds (distance) P-C4' energy: -87.132 flat angles C4'-P-C4' energy: -105.025 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -121.849 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1415.298737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.298737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.397862 (E_RNA) where: Base-Base interactions energy: -957.819 where: short stacking energy: -405.705 Base-Backbone interact. energy: -4.382 local terms energy: -454.196762 where: bonds (distance) C4'-P energy: -81.155 bonds (distance) P-C4' energy: -88.030 flat angles C4'-P-C4' energy: -102.396 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -110.821 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1370.084787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.084787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.028698 (E_RNA) where: Base-Base interactions energy: -945.138 where: short stacking energy: -399.753 Base-Backbone interact. energy: -0.090 local terms energy: -427.799774 where: bonds (distance) C4'-P energy: -78.086 bonds (distance) P-C4' energy: -82.243 flat angles C4'-P-C4' energy: -100.460 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -114.625 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1298.695573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.695573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.416799 (E_RNA) where: Base-Base interactions energy: -881.063 where: short stacking energy: -387.103 Base-Backbone interact. energy: -1.711 local terms energy: -416.642944 where: bonds (distance) C4'-P energy: -90.107 bonds (distance) P-C4' energy: -82.376 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -107.915 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1162.736063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.736063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.964945 (E_RNA) where: Base-Base interactions energy: -787.351 where: short stacking energy: -340.357 Base-Backbone interact. energy: -1.476 local terms energy: -375.138476 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1206.092959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.092959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.425011 (E_RNA) where: Base-Base interactions energy: -819.366 where: short stacking energy: -329.266 Base-Backbone interact. energy: -2.931 local terms energy: -385.127353 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -91.869 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1117.289333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.289333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.967067 (E_RNA) where: Base-Base interactions energy: -777.082 where: short stacking energy: -326.396 Base-Backbone interact. energy: 1.739 local terms energy: -343.623892 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -80.080 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1036.296792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.296792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.747697 (E_RNA) where: Base-Base interactions energy: -701.266 where: short stacking energy: -300.802 Base-Backbone interact. energy: -2.152 local terms energy: -337.329424 where: bonds (distance) C4'-P energy: -68.028 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1602.906330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.906330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.196949 (E_RNA) where: Base-Base interactions energy: -1106.597 where: short stacking energy: -484.514 Base-Backbone interact. energy: -1.992 local terms energy: -495.608432 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -95.026 flat angles C4'-P-C4' energy: -102.072 flat angles P-C4'-P energy: -77.480 tors. eta vs tors. theta energy: -134.548 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1584.134480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.134480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.453284 (E_RNA) where: Base-Base interactions energy: -1098.190 where: short stacking energy: -477.465 Base-Backbone interact. energy: -4.170 local terms energy: -483.093258 where: bonds (distance) C4'-P energy: -83.057 bonds (distance) P-C4' energy: -89.750 flat angles C4'-P-C4' energy: -105.746 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -136.095 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1421.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.023117 (E_RNA) where: Base-Base interactions energy: -961.480 where: short stacking energy: -425.980 Base-Backbone interact. energy: -1.150 local terms energy: -461.393238 where: bonds (distance) C4'-P energy: -88.557 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -100.011 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1397.909415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.909415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.488105 (E_RNA) where: Base-Base interactions energy: -970.379 where: short stacking energy: -419.140 Base-Backbone interact. energy: -1.548 local terms energy: -427.560800 where: bonds (distance) C4'-P energy: -78.504 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -97.790 flat angles P-C4'-P energy: -67.947 tors. eta vs tors. theta energy: -109.854 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1342.657306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.657306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.642860 (E_RNA) where: Base-Base interactions energy: -916.992 where: short stacking energy: -392.154 Base-Backbone interact. energy: -0.747 local terms energy: -427.903937 where: bonds (distance) C4'-P energy: -85.817 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -102.193 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -114.553 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1304.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.391692 (E_RNA) where: Base-Base interactions energy: -879.170 where: short stacking energy: -387.861 Base-Backbone interact. energy: -0.517 local terms energy: -426.704473 where: bonds (distance) C4'-P energy: -82.915 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -93.739 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -110.489 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1221.119577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.119577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.415363 (E_RNA) where: Base-Base interactions energy: -836.933 where: short stacking energy: -363.570 Base-Backbone interact. energy: -2.255 local terms energy: -382.228084 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -85.153 flat angles P-C4'-P energy: -62.771 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1142.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.468657 (E_RNA) where: Base-Base interactions energy: -789.359 where: short stacking energy: -319.212 Base-Backbone interact. energy: -1.482 local terms energy: -353.627564 where: bonds (distance) C4'-P energy: -74.879 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1109.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.673870 (E_RNA) where: Base-Base interactions energy: -753.596 where: short stacking energy: -318.954 Base-Backbone interact. energy: -1.759 local terms energy: -356.319069 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -82.753 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1032.118826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.118826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.460969 (E_RNA) where: Base-Base interactions energy: -700.993 where: short stacking energy: -296.296 Base-Backbone interact. energy: -0.428 local terms energy: -335.039595 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1630.835263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.835263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.697623 (E_RNA) where: Base-Base interactions energy: -1144.692 where: short stacking energy: -510.116 Base-Backbone interact. energy: -1.921 local terms energy: -486.085495 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -92.779 flat angles C4'-P-C4' energy: -102.696 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -142.785 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1597.373626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.373626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.966603 (E_RNA) where: Base-Base interactions energy: -1125.241 where: short stacking energy: -482.954 Base-Backbone interact. energy: -1.708 local terms energy: -472.018062 where: bonds (distance) C4'-P energy: -73.885 bonds (distance) P-C4' energy: -88.511 flat angles C4'-P-C4' energy: -98.588 flat angles P-C4'-P energy: -67.074 tors. eta vs tors. theta energy: -143.960 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1432.328515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.632583 (E_RNA) where: Base-Base interactions energy: -995.983 where: short stacking energy: -432.762 Base-Backbone interact. energy: 2.116 local terms energy: -438.765713 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -84.590 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -64.007 tors. eta vs tors. theta energy: -115.137 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1365.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.720094 (E_RNA) where: Base-Base interactions energy: -927.407 where: short stacking energy: -404.866 Base-Backbone interact. energy: -0.418 local terms energy: -439.894346 where: bonds (distance) C4'-P energy: -80.170 bonds (distance) P-C4' energy: -91.288 flat angles C4'-P-C4' energy: -96.059 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -117.492 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1361.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.936515 (E_RNA) where: Base-Base interactions energy: -930.651 where: short stacking energy: -400.085 Base-Backbone interact. energy: -2.547 local terms energy: -430.738525 where: bonds (distance) C4'-P energy: -81.694 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -90.894 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -102.991 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1291.775555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.775555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.508612 (E_RNA) where: Base-Base interactions energy: -880.098 where: short stacking energy: -379.256 Base-Backbone interact. energy: 1.295 local terms energy: -414.705742 where: bonds (distance) C4'-P energy: -83.421 bonds (distance) P-C4' energy: -84.818 flat angles C4'-P-C4' energy: -88.312 flat angles P-C4'-P energy: -64.360 tors. eta vs tors. theta energy: -93.795 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1202.589073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.420512 (E_RNA) where: Base-Base interactions energy: -830.094 where: short stacking energy: -346.474 Base-Backbone interact. energy: -1.431 local terms energy: -373.895595 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -77.853 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -93.128 Dist. restrs. and SS energy: 2.831 (S_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: 279 Temperature: 1.250000 Total energy: -1164.047000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.047000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.042900 (E_RNA) where: Base-Base interactions energy: -822.162 where: short stacking energy: -347.876 Base-Backbone interact. energy: 1.538 local terms energy: -344.418821 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1090.981860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.981860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.132292 (E_RNA) where: Base-Base interactions energy: -747.896 where: short stacking energy: -302.428 Base-Backbone interact. energy: -1.224 local terms energy: -344.013072 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -77.087 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1009.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.674712 (E_RNA) where: Base-Base interactions energy: -690.977 where: short stacking energy: -304.299 Base-Backbone interact. energy: 3.872 local terms energy: -328.569980 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1619.820471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.575282 (E_RNA) where: Base-Base interactions energy: -1141.834 where: short stacking energy: -484.979 Base-Backbone interact. energy: -1.820 local terms energy: -476.920711 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -91.469 flat angles C4'-P-C4' energy: -98.820 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -143.554 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1587.338532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.338532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.122244 (E_RNA) where: Base-Base interactions energy: -1085.524 where: short stacking energy: -470.913 Base-Backbone interact. energy: -2.340 local terms energy: -501.258839 where: bonds (distance) C4'-P energy: -87.612 bonds (distance) P-C4' energy: -107.792 flat angles C4'-P-C4' energy: -96.167 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -141.052 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1451.522551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.522551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.958630 (E_RNA) where: Base-Base interactions energy: -982.101 where: short stacking energy: -428.790 Base-Backbone interact. energy: -1.547 local terms energy: -469.310586 where: bonds (distance) C4'-P energy: -79.056 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -102.631 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -138.119 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1383.557680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.557680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.675332 (E_RNA) where: Base-Base interactions energy: -913.727 where: short stacking energy: -418.727 Base-Backbone interact. energy: -0.050 local terms energy: -471.899108 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -91.478 flat angles C4'-P-C4' energy: -100.120 flat angles P-C4'-P energy: -67.966 tors. eta vs tors. theta energy: -120.829 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1375.923578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.923578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.085521 (E_RNA) where: Base-Base interactions energy: -937.303 where: short stacking energy: -402.194 Base-Backbone interact. energy: -0.414 local terms energy: -439.368562 where: bonds (distance) C4'-P energy: -90.091 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -94.511 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -113.655 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1276.161642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.161642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.158095 (E_RNA) where: Base-Base interactions energy: -867.593 where: short stacking energy: -380.878 Base-Backbone interact. energy: 0.475 local terms energy: -411.040080 where: bonds (distance) C4'-P energy: -87.747 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -84.103 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -106.727 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1216.510549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.510549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.358528 (E_RNA) where: Base-Base interactions energy: -817.265 where: short stacking energy: -362.223 Base-Backbone interact. energy: -0.196 local terms energy: -400.897922 where: bonds (distance) C4'-P energy: -82.445 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -101.096 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1144.217616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.217616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.264864 (E_RNA) where: Base-Base interactions energy: -786.004 where: short stacking energy: -319.889 Base-Backbone interact. energy: 0.666 local terms energy: -361.927033 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -87.315 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1128.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.271967 (E_RNA) where: Base-Base interactions energy: -802.830 where: short stacking energy: -334.862 Base-Backbone interact. energy: 4.348 local terms energy: -330.789852 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1032.841604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.841604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.638705 (E_RNA) where: Base-Base interactions energy: -689.451 where: short stacking energy: -294.120 Base-Backbone interact. energy: -1.020 local terms energy: -346.168117 where: bonds (distance) C4'-P energy: -80.523 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1597.432750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.432750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.466465 (E_RNA) where: Base-Base interactions energy: -1109.249 where: short stacking energy: -473.741 Base-Backbone interact. energy: -0.302 local terms energy: -489.914886 where: bonds (distance) C4'-P energy: -80.666 bonds (distance) P-C4' energy: -105.917 flat angles C4'-P-C4' energy: -104.946 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -132.936 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1580.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.203648 (E_RNA) where: Base-Base interactions energy: -1087.499 where: short stacking energy: -453.753 Base-Backbone interact. energy: -1.281 local terms energy: -493.423418 where: bonds (distance) C4'-P energy: -88.398 bonds (distance) P-C4' energy: -96.694 flat angles C4'-P-C4' energy: -107.931 flat angles P-C4'-P energy: -72.900 tors. eta vs tors. theta energy: -127.501 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1480.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.802775 (E_RNA) where: Base-Base interactions energy: -1025.674 where: short stacking energy: -453.205 Base-Backbone interact. energy: -0.962 local terms energy: -456.166566 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -86.825 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -130.439 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1426.356741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.356741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.188942 (E_RNA) where: Base-Base interactions energy: -981.906 where: short stacking energy: -429.065 Base-Backbone interact. energy: -1.110 local terms energy: -444.173075 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -98.382 flat angles P-C4'-P energy: -62.829 tors. eta vs tors. theta energy: -115.489 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1352.871031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.871031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.977368 (E_RNA) where: Base-Base interactions energy: -936.122 where: short stacking energy: -409.631 Base-Backbone interact. energy: -0.732 local terms energy: -417.122810 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -110.255 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1286.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.043762 (E_RNA) where: Base-Base interactions energy: -863.105 where: short stacking energy: -386.005 Base-Backbone interact. energy: -2.331 local terms energy: -422.608197 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -93.153 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -61.762 tors. eta vs tors. theta energy: -115.367 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1218.007756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.007756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.705755 (E_RNA) where: Base-Base interactions energy: -832.893 where: short stacking energy: -346.827 Base-Backbone interact. energy: 0.464 local terms energy: -387.276993 where: bonds (distance) C4'-P energy: -79.548 bonds (distance) P-C4' energy: -75.969 flat angles C4'-P-C4' energy: -94.335 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -88.708 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1122.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.081426 (E_RNA) where: Base-Base interactions energy: -763.345 where: short stacking energy: -307.189 Base-Backbone interact. energy: 0.012 local terms energy: -359.748281 where: bonds (distance) C4'-P energy: -78.043 bonds (distance) P-C4' energy: -88.193 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1117.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.956233 (E_RNA) where: Base-Base interactions energy: -768.817 where: short stacking energy: -321.203 Base-Backbone interact. energy: -1.178 local terms energy: -349.961073 where: bonds (distance) C4'-P energy: -84.504 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1021.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.494308 (E_RNA) where: Base-Base interactions energy: -690.686 where: short stacking energy: -287.063 Base-Backbone interact. energy: -0.821 local terms energy: -332.986674 where: bonds (distance) C4'-P energy: -78.291 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -67.119 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1582.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.265342 (E_RNA) where: Base-Base interactions energy: -1099.128 where: short stacking energy: -473.603 Base-Backbone interact. energy: -3.341 local terms energy: -481.795796 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -87.222 flat angles C4'-P-C4' energy: -107.692 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -130.691 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1544.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.935924 (E_RNA) where: Base-Base interactions energy: -1078.688 where: short stacking energy: -466.447 Base-Backbone interact. energy: -4.144 local terms energy: -463.103134 where: bonds (distance) C4'-P energy: -80.726 bonds (distance) P-C4' energy: -82.799 flat angles C4'-P-C4' energy: -100.040 flat angles P-C4'-P energy: -57.439 tors. eta vs tors. theta energy: -142.099 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1443.881648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.881648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.742000 (E_RNA) where: Base-Base interactions energy: -1005.095 where: short stacking energy: -431.178 Base-Backbone interact. energy: -2.801 local terms energy: -438.845893 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -83.191 flat angles C4'-P-C4' energy: -95.837 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -124.114 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1425.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.512635 (E_RNA) where: Base-Base interactions energy: -971.457 where: short stacking energy: -430.796 Base-Backbone interact. energy: -1.486 local terms energy: -453.569863 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -85.154 flat angles C4'-P-C4' energy: -98.348 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -129.333 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1384.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.220395 (E_RNA) where: Base-Base interactions energy: -952.214 where: short stacking energy: -420.522 Base-Backbone interact. energy: -0.830 local terms energy: -432.176318 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -97.577 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -115.006 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1281.829571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.829571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.908846 (E_RNA) where: Base-Base interactions energy: -873.809 where: short stacking energy: -370.299 Base-Backbone interact. energy: -3.209 local terms energy: -405.890464 where: bonds (distance) C4'-P energy: -83.192 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -96.874 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1211.795508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.795508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.381934 (E_RNA) where: Base-Base interactions energy: -840.856 where: short stacking energy: -370.991 Base-Backbone interact. energy: -0.933 local terms energy: -376.593574 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -95.721 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1142.100972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.100972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.573305 (E_RNA) where: Base-Base interactions energy: -767.416 where: short stacking energy: -336.426 Base-Backbone interact. energy: 0.475 local terms energy: -376.632115 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -90.806 flat angles C4'-P-C4' energy: -81.770 flat angles P-C4'-P energy: -60.113 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1089.425369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.425369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.146361 (E_RNA) where: Base-Base interactions energy: -757.422 where: short stacking energy: -317.406 Base-Backbone interact. energy: 1.339 local terms energy: -336.062568 where: bonds (distance) C4'-P energy: -79.580 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1040.622835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.622835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.256424 (E_RNA) where: Base-Base interactions energy: -706.105 where: short stacking energy: -278.329 Base-Backbone interact. energy: 0.160 local terms energy: -336.311255 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1590.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.287721 (E_RNA) where: Base-Base interactions energy: -1092.587 where: short stacking energy: -472.668 Base-Backbone interact. energy: -3.481 local terms energy: -495.219605 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -93.459 flat angles C4'-P-C4' energy: -100.092 flat angles P-C4'-P energy: -80.279 tors. eta vs tors. theta energy: -128.463 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1566.657604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.657604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.216614 (E_RNA) where: Base-Base interactions energy: -1080.040 where: short stacking energy: -483.240 Base-Backbone interact. energy: -0.342 local terms energy: -488.834458 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -96.156 flat angles C4'-P-C4' energy: -106.471 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -136.770 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1448.362823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.362823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.266725 (E_RNA) where: Base-Base interactions energy: -981.394 where: short stacking energy: -425.540 Base-Backbone interact. energy: -0.921 local terms energy: -467.951549 where: bonds (distance) C4'-P energy: -100.773 bonds (distance) P-C4' energy: -85.191 flat angles C4'-P-C4' energy: -99.843 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -120.859 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1427.409593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.409593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.914730 (E_RNA) where: Base-Base interactions energy: -970.097 where: short stacking energy: -411.468 Base-Backbone interact. energy: 0.161 local terms energy: -459.978858 where: bonds (distance) C4'-P energy: -90.808 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -99.230 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -130.454 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1337.448517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.448517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.333544 (E_RNA) where: Base-Base interactions energy: -901.238 where: short stacking energy: -381.909 Base-Backbone interact. energy: -0.681 local terms energy: -438.414754 where: bonds (distance) C4'-P energy: -83.466 bonds (distance) P-C4' energy: -83.886 flat angles C4'-P-C4' energy: -103.156 flat angles P-C4'-P energy: -64.336 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1257.477322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.477322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.757267 (E_RNA) where: Base-Base interactions energy: -863.212 where: short stacking energy: -375.804 Base-Backbone interact. energy: -1.209 local terms energy: -394.335810 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -83.816 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -96.859 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1229.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.244112 (E_RNA) where: Base-Base interactions energy: -856.562 where: short stacking energy: -348.633 Base-Backbone interact. energy: 0.720 local terms energy: -374.402795 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1175.608389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.608389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.047289 (E_RNA) where: Base-Base interactions energy: -793.019 where: short stacking energy: -334.090 Base-Backbone interact. energy: -0.866 local terms energy: -383.162335 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -61.841 tors. eta vs tors. theta energy: -79.839 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1109.752241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.752241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.963539 (E_RNA) where: Base-Base interactions energy: -772.332 where: short stacking energy: -315.841 Base-Backbone interact. energy: -1.114 local terms energy: -338.517719 where: bonds (distance) C4'-P energy: -75.962 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1075.188664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.188664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.402445 (E_RNA) where: Base-Base interactions energy: -734.574 where: short stacking energy: -296.957 Base-Backbone interact. energy: 3.117 local terms energy: -349.945449 where: bonds (distance) C4'-P energy: -79.140 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -79.241 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1603.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.573152 (E_RNA) where: Base-Base interactions energy: -1099.210 where: short stacking energy: -500.331 Base-Backbone interact. energy: -2.740 local terms energy: -503.623892 where: bonds (distance) C4'-P energy: -98.742 bonds (distance) P-C4' energy: -83.636 flat angles C4'-P-C4' energy: -110.440 flat angles P-C4'-P energy: -70.649 tors. eta vs tors. theta energy: -140.158 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1581.350265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.350265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.631828 (E_RNA) where: Base-Base interactions energy: -1092.386 where: short stacking energy: -466.147 Base-Backbone interact. energy: -0.424 local terms energy: -489.822217 where: bonds (distance) C4'-P energy: -93.038 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -104.904 flat angles P-C4'-P energy: -68.109 tors. eta vs tors. theta energy: -135.970 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1480.908558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.908558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.398849 (E_RNA) where: Base-Base interactions energy: -1008.688 where: short stacking energy: -457.108 Base-Backbone interact. energy: -1.502 local terms energy: -473.208807 where: bonds (distance) C4'-P energy: -81.384 bonds (distance) P-C4' energy: -97.475 flat angles C4'-P-C4' energy: -97.695 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -131.560 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1396.780138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.079615 (E_RNA) where: Base-Base interactions energy: -965.568 where: short stacking energy: -426.986 Base-Backbone interact. energy: -0.301 local terms energy: -433.210900 where: bonds (distance) C4'-P energy: -82.510 bonds (distance) P-C4' energy: -77.274 flat angles C4'-P-C4' energy: -99.328 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -115.920 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1346.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.507797 (E_RNA) where: Base-Base interactions energy: -910.433 where: short stacking energy: -408.402 Base-Backbone interact. energy: -1.754 local terms energy: -436.320274 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -84.042 flat angles C4'-P-C4' energy: -107.329 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -111.636 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1238.507359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.507359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.524595 (E_RNA) where: Base-Base interactions energy: -857.222 where: short stacking energy: -360.657 Base-Backbone interact. energy: 0.398 local terms energy: -385.700935 where: bonds (distance) C4'-P energy: -77.089 bonds (distance) P-C4' energy: -88.377 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1221.589344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.589344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.936316 (E_RNA) where: Base-Base interactions energy: -840.183 where: short stacking energy: -336.437 Base-Backbone interact. energy: 2.501 local terms energy: -385.254497 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -93.351 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1148.775420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.775420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.748463 (E_RNA) where: Base-Base interactions energy: -806.951 where: short stacking energy: -324.985 Base-Backbone interact. energy: 3.295 local terms energy: -346.093087 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -68.981 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1176.788054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.788054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.782088 (E_RNA) where: Base-Base interactions energy: -819.921 where: short stacking energy: -375.113 Base-Backbone interact. energy: 0.681 local terms energy: -359.541446 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -92.002 flat angles C4'-P-C4' energy: -79.756 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1118.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.473993 (E_RNA) where: Base-Base interactions energy: -761.835 where: short stacking energy: -324.785 Base-Backbone interact. energy: -0.849 local terms energy: -359.790370 where: bonds (distance) C4'-P energy: -76.652 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1608.829793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.829793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.283835 (E_RNA) where: Base-Base interactions energy: -1121.978 where: short stacking energy: -460.205 Base-Backbone interact. energy: 0.693 local terms energy: -490.998737 where: bonds (distance) C4'-P energy: -92.801 bonds (distance) P-C4' energy: -86.164 flat angles C4'-P-C4' energy: -108.557 flat angles P-C4'-P energy: -69.909 tors. eta vs tors. theta energy: -133.568 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1513.822741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.822741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.640520 (E_RNA) where: Base-Base interactions energy: -1052.105 where: short stacking energy: -453.776 Base-Backbone interact. energy: -0.823 local terms energy: -462.713457 where: bonds (distance) C4'-P energy: -82.086 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -102.728 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -128.497 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1525.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.881676 (E_RNA) where: Base-Base interactions energy: -1055.089 where: short stacking energy: -459.084 Base-Backbone interact. energy: 0.625 local terms energy: -473.417097 where: bonds (distance) C4'-P energy: -87.689 bonds (distance) P-C4' energy: -84.248 flat angles C4'-P-C4' energy: -101.715 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -134.396 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1416.771734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.771734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.084187 (E_RNA) where: Base-Base interactions energy: -983.661 where: short stacking energy: -425.265 Base-Backbone interact. energy: -1.558 local terms energy: -432.865569 where: bonds (distance) C4'-P energy: -83.507 bonds (distance) P-C4' energy: -84.216 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -121.242 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1303.407692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.407692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.821101 (E_RNA) where: Base-Base interactions energy: -878.345 where: short stacking energy: -385.121 Base-Backbone interact. energy: -0.688 local terms energy: -426.788164 where: bonds (distance) C4'-P energy: -91.164 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -65.551 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1280.528357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.528357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.276486 (E_RNA) where: Base-Base interactions energy: -871.079 where: short stacking energy: -377.621 Base-Backbone interact. energy: -1.756 local terms energy: -408.441623 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -90.978 flat angles P-C4'-P energy: -65.038 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1212.358972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.358972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.846198 (E_RNA) where: Base-Base interactions energy: -833.867 where: short stacking energy: -379.570 Base-Backbone interact. energy: -0.355 local terms energy: -379.624308 where: bonds (distance) C4'-P energy: -75.168 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1153.171335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.171335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.584599 (E_RNA) where: Base-Base interactions energy: -789.099 where: short stacking energy: -334.764 Base-Backbone interact. energy: -0.973 local terms energy: -365.513108 where: bonds (distance) C4'-P energy: -81.261 bonds (distance) P-C4' energy: -69.469 flat angles C4'-P-C4' energy: -81.591 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -77.141 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1145.475141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.475141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.037445 (E_RNA) where: Base-Base interactions energy: -798.497 where: short stacking energy: -336.591 Base-Backbone interact. energy: 2.981 local terms energy: -350.520855 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1090.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.955643 (E_RNA) where: Base-Base interactions energy: -751.172 where: short stacking energy: -299.411 Base-Backbone interact. energy: -1.090 local terms energy: -341.692734 where: bonds (distance) C4'-P energy: -79.860 bonds (distance) P-C4' energy: -85.790 flat angles C4'-P-C4' energy: -70.178 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1588.593284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.593284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.783138 (E_RNA) where: Base-Base interactions energy: -1109.049 where: short stacking energy: -476.815 Base-Backbone interact. energy: -1.941 local terms energy: -480.793118 where: bonds (distance) C4'-P energy: -89.881 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -99.475 flat angles P-C4'-P energy: -70.336 tors. eta vs tors. theta energy: -134.974 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1507.394533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.394533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.756841 (E_RNA) where: Base-Base interactions energy: -1040.851 where: short stacking energy: -440.585 Base-Backbone interact. energy: -0.078 local terms energy: -469.827355 where: bonds (distance) C4'-P energy: -92.495 bonds (distance) P-C4' energy: -87.199 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -70.944 tors. eta vs tors. theta energy: -126.733 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1492.985346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.985346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.461983 (E_RNA) where: Base-Base interactions energy: -1012.519 where: short stacking energy: -441.859 Base-Backbone interact. energy: -0.736 local terms energy: -481.207418 where: bonds (distance) C4'-P energy: -93.361 bonds (distance) P-C4' energy: -95.035 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -64.741 tors. eta vs tors. theta energy: -131.686 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1432.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.788736 (E_RNA) where: Base-Base interactions energy: -992.364 where: short stacking energy: -412.953 Base-Backbone interact. energy: -2.450 local terms energy: -438.974420 where: bonds (distance) C4'-P energy: -88.394 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -66.663 tors. eta vs tors. theta energy: -114.369 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1321.822155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.822155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.975057 (E_RNA) where: Base-Base interactions energy: -921.400 where: short stacking energy: -401.724 Base-Backbone interact. energy: -0.565 local terms energy: -401.010622 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -91.812 flat angles P-C4'-P energy: -65.351 tors. eta vs tors. theta energy: -101.683 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1301.043376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.043376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.183046 (E_RNA) where: Base-Base interactions energy: -912.188 where: short stacking energy: -384.506 Base-Backbone interact. energy: -2.910 local terms energy: -388.084424 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -103.425 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1208.743056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.743056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.575161 (E_RNA) where: Base-Base interactions energy: -843.529 where: short stacking energy: -366.401 Base-Backbone interact. energy: -1.295 local terms energy: -366.751199 where: bonds (distance) C4'-P energy: -70.064 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -56.105 tors. eta vs tors. theta energy: -95.165 Dist. restrs. and SS energy: 2.832 (S_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: 286 Temperature: 1.250000 Total energy: -1131.444886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.444886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.884126 (E_RNA) where: Base-Base interactions energy: -769.685 where: short stacking energy: -315.442 Base-Backbone interact. energy: 2.535 local terms energy: -365.734454 where: bonds (distance) C4'-P energy: -78.682 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1132.113478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.489972 (E_RNA) where: Base-Base interactions energy: -781.017 where: short stacking energy: -314.683 Base-Backbone interact. energy: -0.869 local terms energy: -351.603164 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -90.199 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1048.340987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.340987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.813706 (E_RNA) where: Base-Base interactions energy: -741.930 where: short stacking energy: -316.783 Base-Backbone interact. energy: -1.259 local terms energy: -307.624343 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -82.832 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1609.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.578644 (E_RNA) where: Base-Base interactions energy: -1109.446 where: short stacking energy: -472.181 Base-Backbone interact. energy: -0.694 local terms energy: -502.438238 where: bonds (distance) C4'-P energy: -96.760 bonds (distance) P-C4' energy: -100.558 flat angles C4'-P-C4' energy: -102.025 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -138.185 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1502.146643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.146643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.710667 (E_RNA) where: Base-Base interactions energy: -1022.688 where: short stacking energy: -440.790 Base-Backbone interact. energy: -1.673 local terms energy: -478.350065 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -101.233 flat angles C4'-P-C4' energy: -100.415 flat angles P-C4'-P energy: -65.742 tors. eta vs tors. theta energy: -130.156 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1511.304590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.304590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.053730 (E_RNA) where: Base-Base interactions energy: -1049.763 where: short stacking energy: -473.398 Base-Backbone interact. energy: -0.696 local terms energy: -461.594249 where: bonds (distance) C4'-P energy: -80.553 bonds (distance) P-C4' energy: -89.673 flat angles C4'-P-C4' energy: -105.177 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -135.581 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1430.397056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.397056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.549916 (E_RNA) where: Base-Base interactions energy: -972.988 where: short stacking energy: -425.344 Base-Backbone interact. energy: 1.206 local terms energy: -460.768478 where: bonds (distance) C4'-P energy: -90.237 bonds (distance) P-C4' energy: -86.988 flat angles C4'-P-C4' energy: -95.055 flat angles P-C4'-P energy: -69.120 tors. eta vs tors. theta energy: -119.368 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1321.857454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.857454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.270234 (E_RNA) where: Base-Base interactions energy: -897.358 where: short stacking energy: -366.979 Base-Backbone interact. energy: -1.698 local terms energy: -424.213889 where: bonds (distance) C4'-P energy: -70.814 bonds (distance) P-C4' energy: -89.530 flat angles C4'-P-C4' energy: -95.043 flat angles P-C4'-P energy: -62.642 tors. eta vs tors. theta energy: -106.184 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1277.827907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.827907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.820013 (E_RNA) where: Base-Base interactions energy: -874.426 where: short stacking energy: -367.284 Base-Backbone interact. energy: 1.847 local terms energy: -406.241807 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -91.635 flat angles C4'-P-C4' energy: -95.830 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1226.839557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.839557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.470137 (E_RNA) where: Base-Base interactions energy: -841.668 where: short stacking energy: -370.924 Base-Backbone interact. energy: -1.281 local terms energy: -387.520650 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -87.295 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -101.933 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1186.641310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.641310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.202156 (E_RNA) where: Base-Base interactions energy: -811.556 where: short stacking energy: -325.207 Base-Backbone interact. energy: 2.114 local terms energy: -378.759604 where: bonds (distance) C4'-P energy: -86.320 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -80.301 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1140.278666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.278666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.386733 (E_RNA) where: Base-Base interactions energy: -778.723 where: short stacking energy: -316.449 Base-Backbone interact. energy: -2.393 local terms energy: -360.270867 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -95.327 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1081.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.108717 (E_RNA) where: Base-Base interactions energy: -732.150 where: short stacking energy: -304.195 Base-Backbone interact. energy: 2.287 local terms energy: -353.246136 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -66.692 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1596.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.285798 (E_RNA) where: Base-Base interactions energy: -1125.570 where: short stacking energy: -473.402 Base-Backbone interact. energy: -1.469 local terms energy: -472.247489 where: bonds (distance) C4'-P energy: -82.386 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -109.379 flat angles P-C4'-P energy: -64.656 tors. eta vs tors. theta energy: -132.817 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1493.856297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.856297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.403893 (E_RNA) where: Base-Base interactions energy: -1006.954 where: short stacking energy: -442.614 Base-Backbone interact. energy: 0.328 local terms energy: -488.777758 where: bonds (distance) C4'-P energy: -83.595 bonds (distance) P-C4' energy: -100.554 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -72.785 tors. eta vs tors. theta energy: -134.025 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1547.218638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.218638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.147995 (E_RNA) where: Base-Base interactions energy: -1080.738 where: short stacking energy: -460.483 Base-Backbone interact. energy: -2.413 local terms energy: -465.997010 where: bonds (distance) C4'-P energy: -85.248 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -99.981 flat angles P-C4'-P energy: -70.903 tors. eta vs tors. theta energy: -134.196 Dist. restrs. and SS energy: 1.929 (S_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: 288 Temperature: 1.050000 Total energy: -1430.478118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.478118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.413837 (E_RNA) where: Base-Base interactions energy: -984.225 where: short stacking energy: -418.877 Base-Backbone interact. energy: -1.508 local terms energy: -446.680446 where: bonds (distance) C4'-P energy: -77.401 bonds (distance) P-C4' energy: -83.874 flat angles C4'-P-C4' energy: -93.383 flat angles P-C4'-P energy: -72.492 tors. eta vs tors. theta energy: -119.530 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1328.654514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.654514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.840833 (E_RNA) where: Base-Base interactions energy: -908.382 where: short stacking energy: -373.713 Base-Backbone interact. energy: -2.468 local terms energy: -418.990762 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -101.801 flat angles C4'-P-C4' energy: -84.143 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -107.235 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1286.785719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.785719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.193204 (E_RNA) where: Base-Base interactions energy: -880.733 where: short stacking energy: -383.882 Base-Backbone interact. energy: 1.106 local terms energy: -408.566084 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -82.783 flat angles C4'-P-C4' energy: -87.910 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -98.385 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1219.550481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.550481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.455994 (E_RNA) where: Base-Base interactions energy: -822.909 where: short stacking energy: -363.109 Base-Backbone interact. energy: 5.385 local terms energy: -402.932798 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -84.559 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -99.615 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1173.564456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.564456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.217762 (E_RNA) where: Base-Base interactions energy: -797.230 where: short stacking energy: -329.410 Base-Backbone interact. energy: -1.489 local terms energy: -376.498206 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -95.462 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1117.800364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.383973 (E_RNA) where: Base-Base interactions energy: -771.364 where: short stacking energy: -338.841 Base-Backbone interact. energy: 0.345 local terms energy: -349.365340 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1093.061506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.061506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.892260 (E_RNA) where: Base-Base interactions energy: -766.338 where: short stacking energy: -312.484 Base-Backbone interact. energy: -0.144 local terms energy: -330.410371 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 3.831 (S_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: 289 Temperature: 0.900000 Total energy: -1603.027514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.027514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.955105 (E_RNA) where: Base-Base interactions energy: -1095.744 where: short stacking energy: -466.034 Base-Backbone interact. energy: -0.408 local terms energy: -509.803163 where: bonds (distance) C4'-P energy: -95.089 bonds (distance) P-C4' energy: -94.368 flat angles C4'-P-C4' energy: -104.169 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: -139.818 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1578.638613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.638613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.843744 (E_RNA) where: Base-Base interactions energy: -1073.543 where: short stacking energy: -471.961 Base-Backbone interact. energy: -2.110 local terms energy: -504.190653 where: bonds (distance) C4'-P energy: -94.496 bonds (distance) P-C4' energy: -99.241 flat angles C4'-P-C4' energy: -103.057 flat angles P-C4'-P energy: -64.143 tors. eta vs tors. theta energy: -143.253 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1484.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.591418 (E_RNA) where: Base-Base interactions energy: -1017.364 where: short stacking energy: -437.761 Base-Backbone interact. energy: -0.118 local terms energy: -469.108826 where: bonds (distance) C4'-P energy: -92.092 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -103.377 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -128.298 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1399.501893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.501893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.378659 (E_RNA) where: Base-Base interactions energy: -960.781 where: short stacking energy: -407.978 Base-Backbone interact. energy: -2.197 local terms energy: -439.400771 where: bonds (distance) C4'-P energy: -82.766 bonds (distance) P-C4' energy: -90.526 flat angles C4'-P-C4' energy: -92.657 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -116.475 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1312.361761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.361761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.164234 (E_RNA) where: Base-Base interactions energy: -882.879 where: short stacking energy: -382.705 Base-Backbone interact. energy: -2.562 local terms energy: -428.723619 where: bonds (distance) C4'-P energy: -86.227 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -95.058 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -106.425 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1291.621688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.621688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.138949 (E_RNA) where: Base-Base interactions energy: -895.214 where: short stacking energy: -389.712 Base-Backbone interact. energy: 0.923 local terms energy: -399.847647 where: bonds (distance) C4'-P energy: -80.351 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -99.272 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -109.834 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1239.503050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.503050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.293526 (E_RNA) where: Base-Base interactions energy: -825.720 where: short stacking energy: -370.867 Base-Backbone interact. energy: -1.732 local terms energy: -413.841409 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -92.462 flat angles C4'-P-C4' energy: -90.991 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -99.281 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1210.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.038219 (E_RNA) where: Base-Base interactions energy: -829.574 where: short stacking energy: -339.170 Base-Backbone interact. energy: 0.371 local terms energy: -382.834820 where: bonds (distance) C4'-P energy: -77.323 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1100.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.435782 (E_RNA) where: Base-Base interactions energy: -749.494 where: short stacking energy: -299.292 Base-Backbone interact. energy: -2.560 local terms energy: -349.382735 where: bonds (distance) C4'-P energy: -87.011 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1070.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.264837 (E_RNA) where: Base-Base interactions energy: -744.155 where: short stacking energy: -299.629 Base-Backbone interact. energy: -3.026 local terms energy: -325.083734 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1573.147240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.147240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.400365 (E_RNA) where: Base-Base interactions energy: -1067.068 where: short stacking energy: -468.660 Base-Backbone interact. energy: -3.567 local terms energy: -504.766087 where: bonds (distance) C4'-P energy: -91.698 bonds (distance) P-C4' energy: -99.246 flat angles C4'-P-C4' energy: -100.606 flat angles P-C4'-P energy: -80.868 tors. eta vs tors. theta energy: -132.348 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1535.444894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.444894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.797998 (E_RNA) where: Base-Base interactions energy: -1047.124 where: short stacking energy: -451.927 Base-Backbone interact. energy: -0.703 local terms energy: -488.971237 where: bonds (distance) C4'-P energy: -96.670 bonds (distance) P-C4' energy: -87.322 flat angles C4'-P-C4' energy: -97.433 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -136.287 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1462.331283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.331283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.981823 (E_RNA) where: Base-Base interactions energy: -997.771 where: short stacking energy: -427.261 Base-Backbone interact. energy: -0.922 local terms energy: -464.288635 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -104.353 flat angles C4'-P-C4' energy: -96.647 flat angles P-C4'-P energy: -64.145 tors. eta vs tors. theta energy: -115.832 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1380.714676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.714676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.456351 (E_RNA) where: Base-Base interactions energy: -949.245 where: short stacking energy: -393.795 Base-Backbone interact. energy: 1.337 local terms energy: -436.548308 where: bonds (distance) C4'-P energy: -82.759 bonds (distance) P-C4' energy: -96.929 flat angles C4'-P-C4' energy: -90.554 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -104.554 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1321.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.533761 (E_RNA) where: Base-Base interactions energy: -884.976 where: short stacking energy: -384.101 Base-Backbone interact. energy: -2.296 local terms energy: -435.261963 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -79.619 flat angles C4'-P-C4' energy: -100.558 flat angles P-C4'-P energy: -69.735 tors. eta vs tors. theta energy: -109.416 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1255.899732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.899732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.417053 (E_RNA) where: Base-Base interactions energy: -858.211 where: short stacking energy: -366.303 Base-Backbone interact. energy: 4.044 local terms energy: -403.249497 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -80.916 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -102.209 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1186.827227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.827227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.867227 (E_RNA) where: Base-Base interactions energy: -797.723 where: short stacking energy: -338.531 Base-Backbone interact. energy: -0.712 local terms energy: -389.432565 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -91.544 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1142.474978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.474978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.084973 (E_RNA) where: Base-Base interactions energy: -803.963 where: short stacking energy: -330.740 Base-Backbone interact. energy: -0.539 local terms energy: -339.583669 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -82.447 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1112.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.373695 (E_RNA) where: Base-Base interactions energy: -777.245 where: short stacking energy: -328.058 Base-Backbone interact. energy: -1.012 local terms energy: -335.117326 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -70.641 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -77.197 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1080.470625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.470625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.993332 (E_RNA) where: Base-Base interactions energy: -729.197 where: short stacking energy: -290.292 Base-Backbone interact. energy: 0.177 local terms energy: -352.974136 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -78.849 flat angles C4'-P-C4' energy: -87.519 flat angles P-C4'-P energy: -59.105 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1594.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.805406 (E_RNA) where: Base-Base interactions energy: -1103.579 where: short stacking energy: -482.131 Base-Backbone interact. energy: -3.779 local terms energy: -488.447414 where: bonds (distance) C4'-P energy: -85.236 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -104.807 flat angles P-C4'-P energy: -70.466 tors. eta vs tors. theta energy: -137.968 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1551.760640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.760640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.615870 (E_RNA) where: Base-Base interactions energy: -1074.941 where: short stacking energy: -436.002 Base-Backbone interact. energy: -1.577 local terms energy: -476.098027 where: bonds (distance) C4'-P energy: -92.607 bonds (distance) P-C4' energy: -84.259 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -124.584 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1462.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.967391 (E_RNA) where: Base-Base interactions energy: -997.118 where: short stacking energy: -459.804 Base-Backbone interact. energy: -0.887 local terms energy: -468.961823 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -86.594 flat angles C4'-P-C4' energy: -98.801 flat angles P-C4'-P energy: -74.085 tors. eta vs tors. theta energy: -133.417 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1420.116593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.116593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.409725 (E_RNA) where: Base-Base interactions energy: -971.345 where: short stacking energy: -421.162 Base-Backbone interact. energy: -0.142 local terms energy: -450.923077 where: bonds (distance) C4'-P energy: -95.429 bonds (distance) P-C4' energy: -80.201 flat angles C4'-P-C4' energy: -94.492 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -119.450 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1358.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.796380 (E_RNA) where: Base-Base interactions energy: -930.053 where: short stacking energy: -409.094 Base-Backbone interact. energy: -1.138 local terms energy: -429.605280 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -81.604 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -59.259 tors. eta vs tors. theta energy: -112.782 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1271.659818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.659818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.815445 (E_RNA) where: Base-Base interactions energy: -888.203 where: short stacking energy: -365.183 Base-Backbone interact. energy: 1.994 local terms energy: -386.606400 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -93.693 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1201.429065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.429065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.447709 (E_RNA) where: Base-Base interactions energy: -829.001 where: short stacking energy: -354.651 Base-Backbone interact. energy: 0.491 local terms energy: -373.936873 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -91.617 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -90.787 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1138.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.890160 (E_RNA) where: Base-Base interactions energy: -785.196 where: short stacking energy: -319.739 Base-Backbone interact. energy: 0.849 local terms energy: -355.543222 where: bonds (distance) C4'-P energy: -76.342 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1138.675952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.675952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.935161 (E_RNA) where: Base-Base interactions energy: -774.677 where: short stacking energy: -331.382 Base-Backbone interact. energy: -2.072 local terms energy: -369.185603 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -87.725 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1061.752756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.288096 (E_RNA) where: Base-Base interactions energy: -752.311 where: short stacking energy: -296.518 Base-Backbone interact. energy: -1.689 local terms energy: -310.288121 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1594.834975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.834975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.601618 (E_RNA) where: Base-Base interactions energy: -1096.934 where: short stacking energy: -463.947 Base-Backbone interact. energy: -3.390 local terms energy: -496.278563 where: bonds (distance) C4'-P energy: -93.704 bonds (distance) P-C4' energy: -92.140 flat angles C4'-P-C4' energy: -101.401 flat angles P-C4'-P energy: -69.393 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1560.120101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.120101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.325680 (E_RNA) where: Base-Base interactions energy: -1086.248 where: short stacking energy: -458.784 Base-Backbone interact. energy: -0.341 local terms energy: -476.737253 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -101.247 flat angles C4'-P-C4' energy: -95.508 flat angles P-C4'-P energy: -64.865 tors. eta vs tors. theta energy: -136.597 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1478.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.495504 (E_RNA) where: Base-Base interactions energy: -1030.943 where: short stacking energy: -452.457 Base-Backbone interact. energy: -0.758 local terms energy: -448.795235 where: bonds (distance) C4'-P energy: -75.549 bonds (distance) P-C4' energy: -83.774 flat angles C4'-P-C4' energy: -99.614 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -125.344 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1416.718930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.718930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.455909 (E_RNA) where: Base-Base interactions energy: -955.170 where: short stacking energy: -415.858 Base-Backbone interact. energy: -0.256 local terms energy: -463.030053 where: bonds (distance) C4'-P energy: -81.601 bonds (distance) P-C4' energy: -86.594 flat angles C4'-P-C4' energy: -94.540 flat angles P-C4'-P energy: -70.757 tors. eta vs tors. theta energy: -129.538 Dist. restrs. and SS energy: 1.737 (S_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: 292 Temperature: 1.100000 Total energy: -1346.342056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.342056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.120752 (E_RNA) where: Base-Base interactions energy: -925.748 where: short stacking energy: -405.004 Base-Backbone interact. energy: 1.467 local terms energy: -423.839903 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -87.862 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1260.453549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.453549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.539459 (E_RNA) where: Base-Base interactions energy: -840.515 where: short stacking energy: -371.529 Base-Backbone interact. energy: 0.161 local terms energy: -422.186155 where: bonds (distance) C4'-P energy: -82.847 bonds (distance) P-C4' energy: -86.632 flat angles C4'-P-C4' energy: -92.821 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1233.265800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.265800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.204607 (E_RNA) where: Base-Base interactions energy: -832.483 where: short stacking energy: -361.199 Base-Backbone interact. energy: -1.594 local terms energy: -401.127181 where: bonds (distance) C4'-P energy: -82.710 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -79.941 flat angles P-C4'-P energy: -67.092 tors. eta vs tors. theta energy: -96.943 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1181.190899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.190899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.001404 (E_RNA) where: Base-Base interactions energy: -815.932 where: short stacking energy: -339.128 Base-Backbone interact. energy: -0.979 local terms energy: -365.090784 where: bonds (distance) C4'-P energy: -79.784 bonds (distance) P-C4' energy: -82.619 flat angles C4'-P-C4' energy: -85.310 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1124.035112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.035112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.433773 (E_RNA) where: Base-Base interactions energy: -755.470 where: short stacking energy: -325.793 Base-Backbone interact. energy: 1.015 local terms energy: -374.979071 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -84.062 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1041.280066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.280066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.385564 (E_RNA) where: Base-Base interactions energy: -729.571 where: short stacking energy: -304.462 Base-Backbone interact. energy: 2.878 local terms energy: -319.691776 where: bonds (distance) C4'-P energy: -76.591 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1604.355476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.355476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.118862 (E_RNA) where: Base-Base interactions energy: -1118.524 where: short stacking energy: -492.647 Base-Backbone interact. energy: -4.641 local terms energy: -481.953454 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -63.876 tors. eta vs tors. theta energy: -151.187 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1537.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.097214 (E_RNA) where: Base-Base interactions energy: -1061.415 where: short stacking energy: -451.046 Base-Backbone interact. energy: -1.732 local terms energy: -475.950414 where: bonds (distance) C4'-P energy: -88.943 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -104.612 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -135.486 Dist. restrs. and SS energy: 1.553 (S_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: 293 Temperature: 1.000000 Total energy: -1472.590499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.590499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.525043 (E_RNA) where: Base-Base interactions energy: -1013.370 where: short stacking energy: -446.281 Base-Backbone interact. energy: -1.062 local terms energy: -459.092980 where: bonds (distance) C4'-P energy: -88.020 bonds (distance) P-C4' energy: -102.360 flat angles C4'-P-C4' energy: -92.215 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -118.397 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1448.834927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.834927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.338379 (E_RNA) where: Base-Base interactions energy: -989.729 where: short stacking energy: -436.566 Base-Backbone interact. energy: -1.522 local terms energy: -458.087423 where: bonds (distance) C4'-P energy: -81.925 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -102.778 flat angles P-C4'-P energy: -63.133 tors. eta vs tors. theta energy: -128.624 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1353.198342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.198342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.964630 (E_RNA) where: Base-Base interactions energy: -931.541 where: short stacking energy: -383.082 Base-Backbone interact. energy: -0.590 local terms energy: -423.833385 where: bonds (distance) C4'-P energy: -87.970 bonds (distance) P-C4' energy: -90.621 flat angles C4'-P-C4' energy: -80.645 flat angles P-C4'-P energy: -53.614 tors. eta vs tors. theta energy: -110.984 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1256.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.500715 (E_RNA) where: Base-Base interactions energy: -869.210 where: short stacking energy: -377.579 Base-Backbone interact. energy: 1.268 local terms energy: -390.559204 where: bonds (distance) C4'-P energy: -79.164 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -59.007 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1239.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.743632 (E_RNA) where: Base-Base interactions energy: -843.247 where: short stacking energy: -375.573 Base-Backbone interact. energy: -1.945 local terms energy: -395.551655 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -74.538 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -65.291 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1186.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.714704 (E_RNA) where: Base-Base interactions energy: -794.628 where: short stacking energy: -339.459 Base-Backbone interact. energy: 1.024 local terms energy: -395.111267 where: bonds (distance) C4'-P energy: -91.045 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1108.393746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.393746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.271574 (E_RNA) where: Base-Base interactions energy: -747.999 where: short stacking energy: -320.245 Base-Backbone interact. energy: -2.133 local terms energy: -359.140156 where: bonds (distance) C4'-P energy: -89.885 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1055.521224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.521224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.633825 (E_RNA) where: Base-Base interactions energy: -701.097 where: short stacking energy: -283.504 Base-Backbone interact. energy: 1.484 local terms energy: -361.020649 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -87.223 flat angles C4'-P-C4' energy: -89.078 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1604.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.800807 (E_RNA) where: Base-Base interactions energy: -1113.796 where: short stacking energy: -485.423 Base-Backbone interact. energy: -2.858 local terms energy: -488.146534 where: bonds (distance) C4'-P energy: -85.574 bonds (distance) P-C4' energy: -93.589 flat angles C4'-P-C4' energy: -104.496 flat angles P-C4'-P energy: -60.913 tors. eta vs tors. theta energy: -143.574 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1531.894799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.894799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.954524 (E_RNA) where: Base-Base interactions energy: -1063.381 where: short stacking energy: -427.111 Base-Backbone interact. energy: -0.917 local terms energy: -468.655801 where: bonds (distance) C4'-P energy: -102.718 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -103.771 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -123.788 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1503.677210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.677210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.250592 (E_RNA) where: Base-Base interactions energy: -1038.910 where: short stacking energy: -449.392 Base-Backbone interact. energy: 0.010 local terms energy: -466.350297 where: bonds (distance) C4'-P energy: -90.058 bonds (distance) P-C4' energy: -96.390 flat angles C4'-P-C4' energy: -92.762 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1402.005863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.005863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.843478 (E_RNA) where: Base-Base interactions energy: -949.655 where: short stacking energy: -417.212 Base-Backbone interact. energy: 3.409 local terms energy: -457.597078 where: bonds (distance) C4'-P energy: -95.184 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -95.350 flat angles P-C4'-P energy: -69.335 tors. eta vs tors. theta energy: -115.330 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1334.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.112532 (E_RNA) where: Base-Base interactions energy: -924.641 where: short stacking energy: -384.789 Base-Backbone interact. energy: 0.052 local terms energy: -411.524373 where: bonds (distance) C4'-P energy: -84.076 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -107.455 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1247.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.437514 (E_RNA) where: Base-Base interactions energy: -853.729 where: short stacking energy: -381.572 Base-Backbone interact. energy: 0.062 local terms energy: -394.770011 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -93.017 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1227.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.953356 (E_RNA) where: Base-Base interactions energy: -837.863 where: short stacking energy: -354.853 Base-Backbone interact. energy: 1.420 local terms energy: -392.510635 where: bonds (distance) C4'-P energy: -72.597 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1202.716164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.716164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.174241 (E_RNA) where: Base-Base interactions energy: -824.394 where: short stacking energy: -350.282 Base-Backbone interact. energy: -0.536 local terms energy: -380.244180 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -84.623 flat angles C4'-P-C4' energy: -89.508 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1139.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.589529 (E_RNA) where: Base-Base interactions energy: -784.483 where: short stacking energy: -331.619 Base-Backbone interact. energy: 0.790 local terms energy: -356.896691 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -94.413 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1084.950347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.950347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.335607 (E_RNA) where: Base-Base interactions energy: -726.644 where: short stacking energy: -279.341 Base-Backbone interact. energy: -0.838 local terms energy: -358.854195 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -93.715 flat angles C4'-P-C4' energy: -86.167 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1589.886012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.886012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.854042 (E_RNA) where: Base-Base interactions energy: -1117.928 where: short stacking energy: -472.054 Base-Backbone interact. energy: -0.613 local terms energy: -472.313019 where: bonds (distance) C4'-P energy: -93.211 bonds (distance) P-C4' energy: -80.703 flat angles C4'-P-C4' energy: -98.570 flat angles P-C4'-P energy: -69.656 tors. eta vs tors. theta energy: -130.174 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1527.518376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.518376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.953099 (E_RNA) where: Base-Base interactions energy: -1048.360 where: short stacking energy: -451.166 Base-Backbone interact. energy: -2.574 local terms energy: -478.019156 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -108.122 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -76.981 tors. eta vs tors. theta energy: -123.041 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1451.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.593419 (E_RNA) where: Base-Base interactions energy: -980.749 where: short stacking energy: -453.288 Base-Backbone interact. energy: 0.418 local terms energy: -472.262355 where: bonds (distance) C4'-P energy: -92.267 bonds (distance) P-C4' energy: -86.715 flat angles C4'-P-C4' energy: -91.277 flat angles P-C4'-P energy: -62.313 tors. eta vs tors. theta energy: -139.691 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1415.614934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.614934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.043591 (E_RNA) where: Base-Base interactions energy: -957.587 where: short stacking energy: -427.515 Base-Backbone interact. energy: -0.311 local terms energy: -460.146058 where: bonds (distance) C4'-P energy: -84.420 bonds (distance) P-C4' energy: -82.304 flat angles C4'-P-C4' energy: -100.399 flat angles P-C4'-P energy: -69.907 tors. eta vs tors. theta energy: -123.116 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1325.331263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.331263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.275051 (E_RNA) where: Base-Base interactions energy: -910.081 where: short stacking energy: -396.577 Base-Backbone interact. energy: -3.745 local terms energy: -413.449326 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -99.836 flat angles C4'-P-C4' energy: -90.237 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -91.861 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1263.376631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.376631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.409323 (E_RNA) where: Base-Base interactions energy: -875.309 where: short stacking energy: -391.042 Base-Backbone interact. energy: 1.379 local terms energy: -390.479050 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -84.646 flat angles C4'-P-C4' energy: -96.634 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -91.875 Dist. restrs. and SS energy: 1.033 (S_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: 295 Temperature: 1.200000 Total energy: -1182.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.676002 (E_RNA) where: Base-Base interactions energy: -794.267 where: short stacking energy: -346.901 Base-Backbone interact. energy: -1.593 local terms energy: -388.815462 where: bonds (distance) C4'-P energy: -79.456 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -99.552 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1205.500835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.500835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.609666 (E_RNA) where: Base-Base interactions energy: -843.665 where: short stacking energy: -369.110 Base-Backbone interact. energy: 2.277 local terms energy: -367.221549 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -85.341 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -92.336 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1074.333587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.333587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.568670 (E_RNA) where: Base-Base interactions energy: -734.883 where: short stacking energy: -291.473 Base-Backbone interact. energy: 0.596 local terms energy: -343.282121 where: bonds (distance) C4'-P energy: -77.470 bonds (distance) P-C4' energy: -77.612 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1066.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.766024 (E_RNA) where: Base-Base interactions energy: -726.839 where: short stacking energy: -298.654 Base-Backbone interact. energy: 2.769 local terms energy: -343.695941 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -78.210 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: 1.626 (S_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: 296 Temperature: 0.900000 Total energy: -1617.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.974194 (E_RNA) where: Base-Base interactions energy: -1123.624 where: short stacking energy: -466.890 Base-Backbone interact. energy: -3.939 local terms energy: -491.410489 where: bonds (distance) C4'-P energy: -93.238 bonds (distance) P-C4' energy: -91.923 flat angles C4'-P-C4' energy: -101.268 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -139.553 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1534.754805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.754805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.339714 (E_RNA) where: Base-Base interactions energy: -1058.410 where: short stacking energy: -449.301 Base-Backbone interact. energy: -2.127 local terms energy: -474.802203 where: bonds (distance) C4'-P energy: -96.762 bonds (distance) P-C4' energy: -90.190 flat angles C4'-P-C4' energy: -95.084 flat angles P-C4'-P energy: -64.046 tors. eta vs tors. theta energy: -128.721 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1463.018135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.018135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.897768 (E_RNA) where: Base-Base interactions energy: -983.103 where: short stacking energy: -456.511 Base-Backbone interact. energy: -1.818 local terms energy: -478.977285 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -100.738 flat angles P-C4'-P energy: -74.731 tors. eta vs tors. theta energy: -134.662 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1411.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.691119 (E_RNA) where: Base-Base interactions energy: -966.435 where: short stacking energy: -429.231 Base-Backbone interact. energy: -0.524 local terms energy: -445.731954 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -92.433 flat angles C4'-P-C4' energy: -90.057 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -127.082 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1324.157555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.157555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.770695 (E_RNA) where: Base-Base interactions energy: -899.525 where: short stacking energy: -400.500 Base-Backbone interact. energy: -1.750 local terms energy: -425.495421 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -83.910 flat angles C4'-P-C4' energy: -86.369 flat angles P-C4'-P energy: -69.334 tors. eta vs tors. theta energy: -107.540 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1274.805135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.805135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.852661 (E_RNA) where: Base-Base interactions energy: -862.482 where: short stacking energy: -373.756 Base-Backbone interact. energy: -2.037 local terms energy: -411.333223 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -81.808 flat angles C4'-P-C4' energy: -90.294 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -93.736 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1188.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.427259 (E_RNA) where: Base-Base interactions energy: -822.069 where: short stacking energy: -339.905 Base-Backbone interact. energy: -1.470 local terms energy: -365.887496 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1156.850054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.850054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.829433 (E_RNA) where: Base-Base interactions energy: -777.695 where: short stacking energy: -336.207 Base-Backbone interact. energy: -0.544 local terms energy: -380.590400 where: bonds (distance) C4'-P energy: -75.089 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -85.682 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -96.170 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1081.139472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.139472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.932483 (E_RNA) where: Base-Base interactions energy: -746.489 where: short stacking energy: -308.156 Base-Backbone interact. energy: -0.461 local terms energy: -336.982336 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -78.992 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1086.171914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.171914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.393026 (E_RNA) where: Base-Base interactions energy: -767.550 where: short stacking energy: -323.837 Base-Backbone interact. energy: 3.854 local terms energy: -323.696985 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -84.195 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1586.761903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.761903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.750928 (E_RNA) where: Base-Base interactions energy: -1086.910 where: short stacking energy: -474.067 Base-Backbone interact. energy: -2.586 local terms energy: -498.254518 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -93.093 flat angles C4'-P-C4' energy: -107.592 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -145.383 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1539.323119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.323119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.890489 (E_RNA) where: Base-Base interactions energy: -1043.712 where: short stacking energy: -438.764 Base-Backbone interact. energy: -1.984 local terms energy: -494.195041 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -94.540 flat angles C4'-P-C4' energy: -100.752 flat angles P-C4'-P energy: -83.277 tors. eta vs tors. theta energy: -127.961 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1445.376383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.516956 (E_RNA) where: Base-Base interactions energy: -974.032 where: short stacking energy: -418.326 Base-Backbone interact. energy: -1.307 local terms energy: -472.178081 where: bonds (distance) C4'-P energy: -95.149 bonds (distance) P-C4' energy: -94.837 flat angles C4'-P-C4' energy: -97.373 flat angles P-C4'-P energy: -65.634 tors. eta vs tors. theta energy: -119.185 Dist. restrs. and SS energy: 2.141 (S_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: 297 Temperature: 1.050000 Total energy: -1395.547562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.547562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.273365 (E_RNA) where: Base-Base interactions energy: -945.527 where: short stacking energy: -428.308 Base-Backbone interact. energy: -0.869 local terms energy: -450.877342 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -84.929 flat angles C4'-P-C4' energy: -98.250 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -121.996 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1371.288713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.288713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.907776 (E_RNA) where: Base-Base interactions energy: -931.237 where: short stacking energy: -418.472 Base-Backbone interact. energy: -0.696 local terms energy: -440.974916 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -86.054 flat angles C4'-P-C4' energy: -97.701 flat angles P-C4'-P energy: -63.610 tors. eta vs tors. theta energy: -117.923 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1251.363579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.363579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.367083 (E_RNA) where: Base-Base interactions energy: -871.151 where: short stacking energy: -356.195 Base-Backbone interact. energy: -0.691 local terms energy: -383.525605 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -75.471 flat angles C4'-P-C4' energy: -94.851 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -93.835 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1285.033550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.033550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.314325 (E_RNA) where: Base-Base interactions energy: -861.256 where: short stacking energy: -383.234 Base-Backbone interact. energy: 0.970 local terms energy: -427.028350 where: bonds (distance) C4'-P energy: -76.908 bonds (distance) P-C4' energy: -91.135 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -107.891 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1167.362543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.362543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.212611 (E_RNA) where: Base-Base interactions energy: -783.860 where: short stacking energy: -336.772 Base-Backbone interact. energy: -1.740 local terms energy: -384.613073 where: bonds (distance) C4'-P energy: -84.417 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1160.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.581138 (E_RNA) where: Base-Base interactions energy: -796.118 where: short stacking energy: -339.357 Base-Backbone interact. energy: -1.906 local terms energy: -364.556654 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -72.176 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1032.880726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.982554 (E_RNA) where: Base-Base interactions energy: -696.881 where: short stacking energy: -286.216 Base-Backbone interact. energy: -1.061 local terms energy: -336.040616 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -85.712 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1565.902391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.902391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.583534 (E_RNA) where: Base-Base interactions energy: -1066.890 where: short stacking energy: -474.594 Base-Backbone interact. energy: -1.410 local terms energy: -499.283873 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -94.691 flat angles C4'-P-C4' energy: -108.345 flat angles P-C4'-P energy: -72.361 tors. eta vs tors. theta energy: -136.270 Dist. restrs. and SS energy: 1.681 (S_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: 298 Temperature: 0.950000 Total energy: -1545.319423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.319423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.541692 (E_RNA) where: Base-Base interactions energy: -1042.250 where: short stacking energy: -432.730 Base-Backbone interact. energy: -0.524 local terms energy: -503.767066 where: bonds (distance) C4'-P energy: -95.405 bonds (distance) P-C4' energy: -94.311 flat angles C4'-P-C4' energy: -105.250 flat angles P-C4'-P energy: -83.606 tors. eta vs tors. theta energy: -125.195 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1451.199952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.199952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.858792 (E_RNA) where: Base-Base interactions energy: -1000.902 where: short stacking energy: -416.045 Base-Backbone interact. energy: -1.196 local terms energy: -449.760473 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -90.377 flat angles P-C4'-P energy: -77.317 tors. eta vs tors. theta energy: -118.875 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1405.529194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.529194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.999920 (E_RNA) where: Base-Base interactions energy: -941.352 where: short stacking energy: -427.488 Base-Backbone interact. energy: -0.329 local terms energy: -468.318705 where: bonds (distance) C4'-P energy: -82.242 bonds (distance) P-C4' energy: -89.354 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -129.987 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1348.041337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.041337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.525939 (E_RNA) where: Base-Base interactions energy: -927.631 where: short stacking energy: -393.726 Base-Backbone interact. energy: 0.825 local terms energy: -422.720485 where: bonds (distance) C4'-P energy: -77.055 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -98.886 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -113.943 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1276.420120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.420120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.132077 (E_RNA) where: Base-Base interactions energy: -866.113 where: short stacking energy: -386.127 Base-Backbone interact. energy: 0.580 local terms energy: -413.598625 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -77.264 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1234.784282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.784282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.118794 (E_RNA) where: Base-Base interactions energy: -830.054 where: short stacking energy: -346.491 Base-Backbone interact. energy: -0.710 local terms energy: -408.354786 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -100.737 flat angles C4'-P-C4' energy: -86.867 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1135.555245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.555245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.227595 (E_RNA) where: Base-Base interactions energy: -775.473 where: short stacking energy: -348.430 Base-Backbone interact. energy: -1.407 local terms energy: -363.347265 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1133.056508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.056508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.363935 (E_RNA) where: Base-Base interactions energy: -772.720 where: short stacking energy: -328.396 Base-Backbone interact. energy: -0.150 local terms energy: -361.494539 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -82.060 flat angles C4'-P-C4' energy: -82.742 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1066.319537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.319537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.295841 (E_RNA) where: Base-Base interactions energy: -728.238 where: short stacking energy: -320.773 Base-Backbone interact. energy: -1.066 local terms energy: -338.991680 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1597.906254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.906254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.958560 (E_RNA) where: Base-Base interactions energy: -1111.050 where: short stacking energy: -496.338 Base-Backbone interact. energy: -3.487 local terms energy: -484.421545 where: bonds (distance) C4'-P energy: -89.560 bonds (distance) P-C4' energy: -94.339 flat angles C4'-P-C4' energy: -103.775 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -136.708 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1547.091516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.287545 (E_RNA) where: Base-Base interactions energy: -1058.385 where: short stacking energy: -459.089 Base-Backbone interact. energy: -1.039 local terms energy: -488.863262 where: bonds (distance) C4'-P energy: -90.914 bonds (distance) P-C4' energy: -97.856 flat angles C4'-P-C4' energy: -92.519 flat angles P-C4'-P energy: -70.727 tors. eta vs tors. theta energy: -136.847 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1457.597737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.597737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.328042 (E_RNA) where: Base-Base interactions energy: -1009.565 where: short stacking energy: -400.379 Base-Backbone interact. energy: -2.762 local terms energy: -446.001326 where: bonds (distance) C4'-P energy: -93.883 bonds (distance) P-C4' energy: -95.118 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -110.424 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1407.231572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.231572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.214387 (E_RNA) where: Base-Base interactions energy: -985.136 where: short stacking energy: -425.455 Base-Backbone interact. energy: -2.061 local terms energy: -421.016901 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -68.811 flat angles C4'-P-C4' energy: -89.985 flat angles P-C4'-P energy: -73.480 tors. eta vs tors. theta energy: -112.718 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1344.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.838143 (E_RNA) where: Base-Base interactions energy: -901.267 where: short stacking energy: -404.857 Base-Backbone interact. energy: -1.597 local terms energy: -441.974115 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -87.950 flat angles C4'-P-C4' energy: -99.727 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -110.301 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1252.411334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.208420 (E_RNA) where: Base-Base interactions energy: -848.882 where: short stacking energy: -357.381 Base-Backbone interact. energy: -1.016 local terms energy: -404.310478 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -103.393 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1238.437815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.437815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.962304 (E_RNA) where: Base-Base interactions energy: -838.079 where: short stacking energy: -376.210 Base-Backbone interact. energy: -0.975 local terms energy: -400.907650 where: bonds (distance) C4'-P energy: -79.645 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -109.462 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1188.605133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.605133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.056483 (E_RNA) where: Base-Base interactions energy: -812.025 where: short stacking energy: -372.997 Base-Backbone interact. energy: -0.431 local terms energy: -378.600974 where: bonds (distance) C4'-P energy: -76.691 bonds (distance) P-C4' energy: -79.567 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -99.336 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1122.086306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.086306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.656956 (E_RNA) where: Base-Base interactions energy: -773.086 where: short stacking energy: -341.440 Base-Backbone interact. energy: 1.036 local terms energy: -353.607038 where: bonds (distance) C4'-P energy: -81.814 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1088.719160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.483769 (E_RNA) where: Base-Base interactions energy: -769.871 where: short stacking energy: -314.349 Base-Backbone interact. energy: -0.960 local terms energy: -318.652668 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1622.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.275623 (E_RNA) where: Base-Base interactions energy: -1120.537 where: short stacking energy: -494.922 Base-Backbone interact. energy: 1.207 local terms energy: -504.946061 where: bonds (distance) C4'-P energy: -85.516 bonds (distance) P-C4' energy: -95.602 flat angles C4'-P-C4' energy: -109.657 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -141.065 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1514.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.758893 (E_RNA) where: Base-Base interactions energy: -1043.251 where: short stacking energy: -441.979 Base-Backbone interact. energy: -1.749 local terms energy: -470.758488 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -90.628 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -124.540 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1435.532627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.532627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.106336 (E_RNA) where: Base-Base interactions energy: -979.805 where: short stacking energy: -415.583 Base-Backbone interact. energy: -1.192 local terms energy: -455.109155 where: bonds (distance) C4'-P energy: -89.298 bonds (distance) P-C4' energy: -95.856 flat angles C4'-P-C4' energy: -94.444 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -119.617 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1398.606148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.606148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.330744 (E_RNA) where: Base-Base interactions energy: -947.540 where: short stacking energy: -411.187 Base-Backbone interact. energy: -3.769 local terms energy: -449.021551 where: bonds (distance) C4'-P energy: -84.016 bonds (distance) P-C4' energy: -93.864 flat angles C4'-P-C4' energy: -98.220 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -119.492 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1344.487714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.487714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.059070 (E_RNA) where: Base-Base interactions energy: -907.128 where: short stacking energy: -376.564 Base-Backbone interact. energy: -0.342 local terms energy: -438.588713 where: bonds (distance) C4'-P energy: -77.963 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -102.011 flat angles P-C4'-P energy: -55.460 tors. eta vs tors. theta energy: -115.863 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1256.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.525378 (E_RNA) where: Base-Base interactions energy: -855.226 where: short stacking energy: -363.033 Base-Backbone interact. energy: -1.214 local terms energy: -401.085499 where: bonds (distance) C4'-P energy: -74.287 bonds (distance) P-C4' energy: -86.469 flat angles C4'-P-C4' energy: -95.739 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -92.807 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1202.070463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.070463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.984511 (E_RNA) where: Base-Base interactions energy: -849.004 where: short stacking energy: -363.604 Base-Backbone interact. energy: 1.937 local terms energy: -355.917747 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -90.384 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -90.994 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1152.528738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.528738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.805807 (E_RNA) where: Base-Base interactions energy: -789.787 where: short stacking energy: -339.183 Base-Backbone interact. energy: 0.240 local terms energy: -365.258971 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -75.127 flat angles C4'-P-C4' energy: -88.569 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1102.041869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.041869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.378025 (E_RNA) where: Base-Base interactions energy: -765.603 where: short stacking energy: -317.280 Base-Backbone interact. energy: 2.016 local terms energy: -339.790318 where: bonds (distance) C4'-P energy: -77.900 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1079.366847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.366847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.969331 (E_RNA) where: Base-Base interactions energy: -736.498 where: short stacking energy: -305.538 Base-Backbone interact. energy: 1.294 local terms energy: -345.764597 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -83.100 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1631.177639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.177639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.586621 (E_RNA) where: Base-Base interactions energy: -1135.810 where: short stacking energy: -489.100 Base-Backbone interact. energy: -1.284 local terms energy: -495.492001 where: bonds (distance) C4'-P energy: -85.611 bonds (distance) P-C4' energy: -95.262 flat angles C4'-P-C4' energy: -98.503 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -151.167 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1524.668289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.668289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.632976 (E_RNA) where: Base-Base interactions energy: -1051.569 where: short stacking energy: -445.700 Base-Backbone interact. energy: -1.480 local terms energy: -473.584392 where: bonds (distance) C4'-P energy: -95.356 bonds (distance) P-C4' energy: -85.727 flat angles C4'-P-C4' energy: -102.859 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -131.418 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1466.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.631332 (E_RNA) where: Base-Base interactions energy: -997.553 where: short stacking energy: -425.577 Base-Backbone interact. energy: -2.069 local terms energy: -468.008847 where: bonds (distance) C4'-P energy: -88.577 bonds (distance) P-C4' energy: -88.547 flat angles C4'-P-C4' energy: -101.833 flat angles P-C4'-P energy: -65.751 tors. eta vs tors. theta energy: -123.301 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1404.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.343538 (E_RNA) where: Base-Base interactions energy: -959.185 where: short stacking energy: -416.497 Base-Backbone interact. energy: 0.163 local terms energy: -447.320862 where: bonds (distance) C4'-P energy: -77.579 bonds (distance) P-C4' energy: -92.490 flat angles C4'-P-C4' energy: -103.011 flat angles P-C4'-P energy: -58.376 tors. eta vs tors. theta energy: -115.865 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1359.684522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.684522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.145862 (E_RNA) where: Base-Base interactions energy: -922.514 where: short stacking energy: -395.124 Base-Backbone interact. energy: -2.642 local terms energy: -435.989610 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -84.791 flat angles C4'-P-C4' energy: -93.833 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -110.085 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1310.666878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.666878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.059068 (E_RNA) where: Base-Base interactions energy: -890.934 where: short stacking energy: -400.676 Base-Backbone interact. energy: 1.753 local terms energy: -424.877971 where: bonds (distance) C4'-P energy: -80.317 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -91.798 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -114.459 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1222.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.349426 (E_RNA) where: Base-Base interactions energy: -838.783 where: short stacking energy: -331.584 Base-Backbone interact. energy: -0.997 local terms energy: -383.569560 where: bonds (distance) C4'-P energy: -80.623 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1181.912744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.912744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.447186 (E_RNA) where: Base-Base interactions energy: -802.359 where: short stacking energy: -327.370 Base-Backbone interact. energy: -1.433 local terms energy: -379.654716 where: bonds (distance) C4'-P energy: -82.725 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -51.530 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1099.232798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.232798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.620475 (E_RNA) where: Base-Base interactions energy: -742.105 where: short stacking energy: -317.850 Base-Backbone interact. energy: 1.054 local terms energy: -359.569002 where: bonds (distance) C4'-P energy: -74.823 bonds (distance) P-C4' energy: -71.596 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1075.865552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.865552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.725849 (E_RNA) where: Base-Base interactions energy: -725.048 where: short stacking energy: -293.411 Base-Backbone interact. energy: -0.483 local terms energy: -352.194764 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -91.110 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1636.018243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.018243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.285249 (E_RNA) where: Base-Base interactions energy: -1127.137 where: short stacking energy: -488.275 Base-Backbone interact. energy: -1.912 local terms energy: -508.236299 where: bonds (distance) C4'-P energy: -98.367 bonds (distance) P-C4' energy: -91.771 flat angles C4'-P-C4' energy: -106.323 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -147.206 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1521.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.534530 (E_RNA) where: Base-Base interactions energy: -1039.802 where: short stacking energy: -432.797 Base-Backbone interact. energy: -0.186 local terms energy: -482.546598 where: bonds (distance) C4'-P energy: -92.039 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -104.204 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -135.227 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1457.814592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.814592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.167148 (E_RNA) where: Base-Base interactions energy: -988.884 where: short stacking energy: -433.873 Base-Backbone interact. energy: -2.110 local terms energy: -469.173691 where: bonds (distance) C4'-P energy: -81.457 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -107.204 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -122.013 Dist. restrs. and SS energy: 2.353 (S_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: 302 Temperature: 1.050000 Total energy: -1414.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.166484 (E_RNA) where: Base-Base interactions energy: -945.672 where: short stacking energy: -436.719 Base-Backbone interact. energy: -1.074 local terms energy: -469.420842 where: bonds (distance) C4'-P energy: -82.010 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -108.547 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -136.064 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1365.525252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.525252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.864152 (E_RNA) where: Base-Base interactions energy: -946.842 where: short stacking energy: -398.013 Base-Backbone interact. energy: 0.096 local terms energy: -421.117539 where: bonds (distance) C4'-P energy: -81.966 bonds (distance) P-C4' energy: -75.736 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -121.323 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1330.092139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.092139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.666302 (E_RNA) where: Base-Base interactions energy: -908.928 where: short stacking energy: -393.554 Base-Backbone interact. energy: 1.592 local terms energy: -424.330031 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -80.837 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -56.055 tors. eta vs tors. theta energy: -111.736 Dist. restrs. and SS energy: 1.574 (S_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: 302 Temperature: 1.200000 Total energy: -1209.291320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.291320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.434713 (E_RNA) where: Base-Base interactions energy: -834.731 where: short stacking energy: -350.021 Base-Backbone interact. energy: 3.536 local terms energy: -379.240394 where: bonds (distance) C4'-P energy: -76.967 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1211.539846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.539846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.412397 (E_RNA) where: Base-Base interactions energy: -825.182 where: short stacking energy: -359.267 Base-Backbone interact. energy: -0.469 local terms energy: -386.761958 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -89.918 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1145.067063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.067063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.244493 (E_RNA) where: Base-Base interactions energy: -786.817 where: short stacking energy: -325.792 Base-Backbone interact. energy: 1.701 local terms energy: -362.128585 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -80.161 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1054.859300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.945146 (E_RNA) where: Base-Base interactions energy: -746.901 where: short stacking energy: -310.302 Base-Backbone interact. energy: 3.318 local terms energy: -312.362513 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1645.486771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.486771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.506378 (E_RNA) where: Base-Base interactions energy: -1157.586 where: short stacking energy: -494.138 Base-Backbone interact. energy: -0.912 local terms energy: -489.008810 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -84.268 flat angles C4'-P-C4' energy: -111.731 flat angles P-C4'-P energy: -65.782 tors. eta vs tors. theta energy: -152.207 Dist. restrs. and SS energy: 2.020 (S_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: 303 Temperature: 0.950000 Total energy: -1527.749502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.749502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.649364 (E_RNA) where: Base-Base interactions energy: -1044.856 where: short stacking energy: -450.712 Base-Backbone interact. energy: 2.310 local terms energy: -487.103271 where: bonds (distance) C4'-P energy: -87.183 bonds (distance) P-C4' energy: -89.000 flat angles C4'-P-C4' energy: -105.828 flat angles P-C4'-P energy: -71.725 tors. eta vs tors. theta energy: -133.367 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1439.239105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.239105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.703157 (E_RNA) where: Base-Base interactions energy: -991.151 where: short stacking energy: -439.655 Base-Backbone interact. energy: -1.145 local terms energy: -448.406806 where: bonds (distance) C4'-P energy: -77.687 bonds (distance) P-C4' energy: -85.033 flat angles C4'-P-C4' energy: -91.424 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -123.529 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1385.043889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.043889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.285502 (E_RNA) where: Base-Base interactions energy: -927.605 where: short stacking energy: -415.721 Base-Backbone interact. energy: -1.017 local terms energy: -457.664149 where: bonds (distance) C4'-P energy: -90.668 bonds (distance) P-C4' energy: -89.341 flat angles C4'-P-C4' energy: -96.396 flat angles P-C4'-P energy: -70.439 tors. eta vs tors. theta energy: -110.821 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1356.526777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.526777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.549008 (E_RNA) where: Base-Base interactions energy: -946.429 where: short stacking energy: -385.704 Base-Backbone interact. energy: -5.149 local terms energy: -406.971136 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -83.442 flat angles C4'-P-C4' energy: -100.648 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -105.818 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1295.673789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.673789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.707515 (E_RNA) where: Base-Base interactions energy: -899.435 where: short stacking energy: -391.389 Base-Backbone interact. energy: -0.835 local terms energy: -397.437519 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -83.253 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1184.816320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.816320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.516321 (E_RNA) where: Base-Base interactions energy: -809.418 where: short stacking energy: -337.853 Base-Backbone interact. energy: -1.806 local terms energy: -375.292036 where: bonds (distance) C4'-P energy: -68.567 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -83.130 flat angles P-C4'-P energy: -75.068 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1164.921784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.817292 (E_RNA) where: Base-Base interactions energy: -784.790 where: short stacking energy: -331.267 Base-Backbone interact. energy: -1.124 local terms energy: -380.902940 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -83.279 flat angles C4'-P-C4' energy: -82.953 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1091.345765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.345765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.980328 (E_RNA) where: Base-Base interactions energy: -735.150 where: short stacking energy: -297.271 Base-Backbone interact. energy: 0.414 local terms energy: -359.244301 where: bonds (distance) C4'-P energy: -77.942 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1048.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.794212 (E_RNA) where: Base-Base interactions energy: -740.561 where: short stacking energy: -299.168 Base-Backbone interact. energy: 2.359 local terms energy: -311.592083 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -81.013 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1631.582549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.582549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.337486 (E_RNA) where: Base-Base interactions energy: -1140.887 where: short stacking energy: -476.972 Base-Backbone interact. energy: -2.312 local terms energy: -489.138900 where: bonds (distance) C4'-P energy: -83.949 bonds (distance) P-C4' energy: -93.521 flat angles C4'-P-C4' energy: -107.806 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -145.602 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1549.697018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.697018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.344217 (E_RNA) where: Base-Base interactions energy: -1068.514 where: short stacking energy: -469.962 Base-Backbone interact. energy: -2.963 local terms energy: -479.867941 where: bonds (distance) C4'-P energy: -88.771 bonds (distance) P-C4' energy: -92.952 flat angles C4'-P-C4' energy: -101.994 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -133.779 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1449.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.529445 (E_RNA) where: Base-Base interactions energy: -969.983 where: short stacking energy: -426.765 Base-Backbone interact. energy: -2.256 local terms energy: -478.290241 where: bonds (distance) C4'-P energy: -82.271 bonds (distance) P-C4' energy: -92.487 flat angles C4'-P-C4' energy: -104.688 flat angles P-C4'-P energy: -73.393 tors. eta vs tors. theta energy: -125.451 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1404.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.491709 (E_RNA) where: Base-Base interactions energy: -946.505 where: short stacking energy: -429.662 Base-Backbone interact. energy: -1.479 local terms energy: -458.507832 where: bonds (distance) C4'-P energy: -92.475 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -97.783 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -128.608 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1356.910552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.910552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.179384 (E_RNA) where: Base-Base interactions energy: -927.220 where: short stacking energy: -388.916 Base-Backbone interact. energy: -1.254 local terms energy: -429.705300 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -81.913 flat angles C4'-P-C4' energy: -93.695 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -109.751 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1300.498079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.498079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.718593 (E_RNA) where: Base-Base interactions energy: -891.561 where: short stacking energy: -360.269 Base-Backbone interact. energy: -0.857 local terms energy: -409.300341 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -83.888 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -66.072 tors. eta vs tors. theta energy: -98.399 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1190.201438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.201438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.202628 (E_RNA) where: Base-Base interactions energy: -825.862 where: short stacking energy: -328.637 Base-Backbone interact. energy: -0.742 local terms energy: -365.598749 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -89.862 flat angles C4'-P-C4' energy: -81.865 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1143.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.581992 (E_RNA) where: Base-Base interactions energy: -802.451 where: short stacking energy: -342.977 Base-Backbone interact. energy: -0.910 local terms energy: -342.220813 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -62.147 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1091.727465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.727465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.632188 (E_RNA) where: Base-Base interactions energy: -744.517 where: short stacking energy: -307.903 Base-Backbone interact. energy: 8.610 local terms energy: -356.725563 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -89.589 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1040.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.259520 (E_RNA) where: Base-Base interactions energy: -734.181 where: short stacking energy: -281.961 Base-Backbone interact. energy: 3.810 local terms energy: -313.888786 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -75.883 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 3.698 (S_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: 305 Temperature: 0.900000 Total energy: -1641.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.093613 (E_RNA) where: Base-Base interactions energy: -1131.775 where: short stacking energy: -474.619 Base-Backbone interact. energy: -1.691 local terms energy: -510.627694 where: bonds (distance) C4'-P energy: -100.375 bonds (distance) P-C4' energy: -85.768 flat angles C4'-P-C4' energy: -107.217 flat angles P-C4'-P energy: -75.373 tors. eta vs tors. theta energy: -141.894 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1534.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.874898 (E_RNA) where: Base-Base interactions energy: -1063.071 where: short stacking energy: -454.582 Base-Backbone interact. energy: -2.079 local terms energy: -470.725506 where: bonds (distance) C4'-P energy: -89.459 bonds (distance) P-C4' energy: -88.526 flat angles C4'-P-C4' energy: -108.545 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -131.857 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1456.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.719715 (E_RNA) where: Base-Base interactions energy: -989.196 where: short stacking energy: -421.910 Base-Backbone interact. energy: -1.350 local terms energy: -467.174166 where: bonds (distance) C4'-P energy: -89.435 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -100.026 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -127.871 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1421.458836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.458836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.434121 (E_RNA) where: Base-Base interactions energy: -985.874 where: short stacking energy: -421.093 Base-Backbone interact. energy: -0.196 local terms energy: -437.364130 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -86.647 flat angles C4'-P-C4' energy: -100.406 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -117.916 Dist. restrs. and SS energy: 1.975 (S_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: 305 Temperature: 1.100000 Total energy: -1344.500522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.500522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.869945 (E_RNA) where: Base-Base interactions energy: -917.670 where: short stacking energy: -394.030 Base-Backbone interact. energy: -1.258 local terms energy: -426.942692 where: bonds (distance) C4'-P energy: -82.824 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -90.076 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -111.275 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1308.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.260415 (E_RNA) where: Base-Base interactions energy: -894.638 where: short stacking energy: -384.647 Base-Backbone interact. energy: -0.532 local terms energy: -415.090598 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -97.037 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -115.483 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1189.304003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.304003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.120574 (E_RNA) where: Base-Base interactions energy: -820.247 where: short stacking energy: -354.939 Base-Backbone interact. energy: 1.683 local terms energy: -372.557090 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -81.533 flat angles C4'-P-C4' energy: -84.367 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1192.372670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.372670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.521183 (E_RNA) where: Base-Base interactions energy: -820.949 where: short stacking energy: -334.657 Base-Backbone interact. energy: 2.806 local terms energy: -375.377794 where: bonds (distance) C4'-P energy: -79.978 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1110.166951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.166951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.307843 (E_RNA) where: Base-Base interactions energy: -745.314 where: short stacking energy: -306.305 Base-Backbone interact. energy: 0.440 local terms energy: -367.434027 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -93.774 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1061.933276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.933276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.980997 (E_RNA) where: Base-Base interactions energy: -727.845 where: short stacking energy: -305.442 Base-Backbone interact. energy: -0.001 local terms energy: -337.134767 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 3.048 (S_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: 306 Temperature: 0.900000 Total energy: -1625.217291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.217291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.613778 (E_RNA) where: Base-Base interactions energy: -1146.744 where: short stacking energy: -492.563 Base-Backbone interact. energy: -1.543 local terms energy: -478.327535 where: bonds (distance) C4'-P energy: -86.518 bonds (distance) P-C4' energy: -78.154 flat angles C4'-P-C4' energy: -100.605 flat angles P-C4'-P energy: -71.822 tors. eta vs tors. theta energy: -141.228 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1572.708890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.708890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.244027 (E_RNA) where: Base-Base interactions energy: -1085.191 where: short stacking energy: -457.220 Base-Backbone interact. energy: -0.526 local terms energy: -488.527910 where: bonds (distance) C4'-P energy: -90.234 bonds (distance) P-C4' energy: -86.134 flat angles C4'-P-C4' energy: -99.399 flat angles P-C4'-P energy: -72.450 tors. eta vs tors. theta energy: -140.311 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1461.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.446489 (E_RNA) where: Base-Base interactions energy: -1001.464 where: short stacking energy: -430.355 Base-Backbone interact. energy: 3.908 local terms energy: -464.890653 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -90.077 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -70.724 tors. eta vs tors. theta energy: -120.985 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1435.449006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.929425 (E_RNA) where: Base-Base interactions energy: -971.497 where: short stacking energy: -438.167 Base-Backbone interact. energy: -2.784 local terms energy: -462.648595 where: bonds (distance) C4'-P energy: -83.890 bonds (distance) P-C4' energy: -92.000 flat angles C4'-P-C4' energy: -87.272 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -132.633 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1362.741954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.741954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.710387 (E_RNA) where: Base-Base interactions energy: -958.923 where: short stacking energy: -405.366 Base-Backbone interact. energy: 0.561 local terms energy: -405.348610 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -117.670 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1330.153485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.153485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.503952 (E_RNA) where: Base-Base interactions energy: -917.609 where: short stacking energy: -394.742 Base-Backbone interact. energy: -0.747 local terms energy: -414.148371 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -98.300 flat angles P-C4'-P energy: -67.178 tors. eta vs tors. theta energy: -97.144 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1230.241457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.241457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.781774 (E_RNA) where: Base-Base interactions energy: -812.694 where: short stacking energy: -343.399 Base-Backbone interact. energy: 1.825 local terms energy: -420.912959 where: bonds (distance) C4'-P energy: -79.588 bonds (distance) P-C4' energy: -95.320 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1144.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.309129 (E_RNA) where: Base-Base interactions energy: -780.860 where: short stacking energy: -335.161 Base-Backbone interact. energy: -1.022 local terms energy: -366.427283 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1137.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.096360 (E_RNA) where: Base-Base interactions energy: -773.260 where: short stacking energy: -308.621 Base-Backbone interact. energy: -1.243 local terms energy: -363.592980 where: bonds (distance) C4'-P energy: -71.057 bonds (distance) P-C4' energy: -80.751 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1061.786188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.786188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.666805 (E_RNA) where: Base-Base interactions energy: -748.595 where: short stacking energy: -318.891 Base-Backbone interact. energy: 0.056 local terms energy: -314.127694 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1646.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.469826 (E_RNA) where: Base-Base interactions energy: -1136.542 where: short stacking energy: -496.117 Base-Backbone interact. energy: -2.420 local terms energy: -508.508571 where: bonds (distance) C4'-P energy: -97.670 bonds (distance) P-C4' energy: -90.233 flat angles C4'-P-C4' energy: -108.195 flat angles P-C4'-P energy: -64.630 tors. eta vs tors. theta energy: -147.780 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1562.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.446735 (E_RNA) where: Base-Base interactions energy: -1076.293 where: short stacking energy: -439.744 Base-Backbone interact. energy: -4.232 local terms energy: -483.922159 where: bonds (distance) C4'-P energy: -89.290 bonds (distance) P-C4' energy: -85.277 flat angles C4'-P-C4' energy: -98.527 flat angles P-C4'-P energy: -73.570 tors. eta vs tors. theta energy: -137.258 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1471.038003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.038003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.034596 (E_RNA) where: Base-Base interactions energy: -990.524 where: short stacking energy: -426.891 Base-Backbone interact. energy: -2.806 local terms energy: -478.704574 where: bonds (distance) C4'-P energy: -85.780 bonds (distance) P-C4' energy: -91.758 flat angles C4'-P-C4' energy: -98.876 flat angles P-C4'-P energy: -77.073 tors. eta vs tors. theta energy: -125.217 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1398.021727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.021727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.364026 (E_RNA) where: Base-Base interactions energy: -963.307 where: short stacking energy: -410.356 Base-Backbone interact. energy: -0.257 local terms energy: -435.800583 where: bonds (distance) C4'-P energy: -85.040 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -90.349 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -126.853 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1392.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.034897 (E_RNA) where: Base-Base interactions energy: -954.231 where: short stacking energy: -407.771 Base-Backbone interact. energy: 0.132 local terms energy: -439.936272 where: bonds (distance) C4'-P energy: -85.751 bonds (distance) P-C4' energy: -94.470 flat angles C4'-P-C4' energy: -94.714 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -114.204 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1284.978681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.978681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.711354 (E_RNA) where: Base-Base interactions energy: -857.311 where: short stacking energy: -379.604 Base-Backbone interact. energy: 1.051 local terms energy: -431.451467 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -92.314 flat angles C4'-P-C4' energy: -103.812 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1216.025510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.025510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.121652 (E_RNA) where: Base-Base interactions energy: -821.630 where: short stacking energy: -335.423 Base-Backbone interact. energy: -1.638 local terms energy: -393.853607 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1147.737758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.737758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.153336 (E_RNA) where: Base-Base interactions energy: -799.381 where: short stacking energy: -318.223 Base-Backbone interact. energy: 0.829 local terms energy: -349.600721 where: bonds (distance) C4'-P energy: -79.419 bonds (distance) P-C4' energy: -70.881 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1138.492755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.492755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.538812 (E_RNA) where: Base-Base interactions energy: -791.588 where: short stacking energy: -348.889 Base-Backbone interact. energy: 0.196 local terms energy: -355.147505 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -94.661 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -81.607 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1049.185896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.185896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.095496 (E_RNA) where: Base-Base interactions energy: -708.931 where: short stacking energy: -297.692 Base-Backbone interact. energy: -1.927 local terms energy: -340.237230 where: bonds (distance) C4'-P energy: -74.434 bonds (distance) P-C4' energy: -82.014 flat angles C4'-P-C4' energy: -74.735 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1623.739579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.739579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.117099 (E_RNA) where: Base-Base interactions energy: -1119.311 where: short stacking energy: -484.578 Base-Backbone interact. energy: 0.126 local terms energy: -505.932070 where: bonds (distance) C4'-P energy: -95.291 bonds (distance) P-C4' energy: -97.870 flat angles C4'-P-C4' energy: -100.173 flat angles P-C4'-P energy: -69.010 tors. eta vs tors. theta energy: -143.587 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1551.147138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.147138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.484752 (E_RNA) where: Base-Base interactions energy: -1065.267 where: short stacking energy: -460.784 Base-Backbone interact. energy: -3.453 local terms energy: -485.764179 where: bonds (distance) C4'-P energy: -88.071 bonds (distance) P-C4' energy: -80.864 flat angles C4'-P-C4' energy: -111.289 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -135.803 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1462.035733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.035733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.283423 (E_RNA) where: Base-Base interactions energy: -985.979 where: short stacking energy: -439.209 Base-Backbone interact. energy: -0.701 local terms energy: -476.603334 where: bonds (distance) C4'-P energy: -84.484 bonds (distance) P-C4' energy: -87.973 flat angles C4'-P-C4' energy: -110.963 flat angles P-C4'-P energy: -58.411 tors. eta vs tors. theta energy: -134.773 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1415.938708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.938708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.304189 (E_RNA) where: Base-Base interactions energy: -975.470 where: short stacking energy: -452.648 Base-Backbone interact. energy: 0.986 local terms energy: -443.820460 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -95.153 flat angles P-C4'-P energy: -62.831 tors. eta vs tors. theta energy: -130.803 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1366.877687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.877687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.065118 (E_RNA) where: Base-Base interactions energy: -931.714 where: short stacking energy: -385.122 Base-Backbone interact. energy: 0.032 local terms energy: -437.383593 where: bonds (distance) C4'-P energy: -84.641 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -89.090 flat angles P-C4'-P energy: -70.390 tors. eta vs tors. theta energy: -106.656 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1276.545685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.545685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.733549 (E_RNA) where: Base-Base interactions energy: -874.940 where: short stacking energy: -363.700 Base-Backbone interact. energy: -1.494 local terms energy: -401.299447 where: bonds (distance) C4'-P energy: -92.256 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -92.083 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1216.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.343072 (E_RNA) where: Base-Base interactions energy: -841.264 where: short stacking energy: -370.847 Base-Backbone interact. energy: -2.650 local terms energy: -374.428307 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -83.226 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -95.101 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1101.318175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.318175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.771324 (E_RNA) where: Base-Base interactions energy: -752.690 where: short stacking energy: -322.722 Base-Backbone interact. energy: 0.373 local terms energy: -350.454300 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1112.473407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.473407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.739675 (E_RNA) where: Base-Base interactions energy: -763.066 where: short stacking energy: -306.162 Base-Backbone interact. energy: 0.730 local terms energy: -353.404236 where: bonds (distance) C4'-P energy: -72.966 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1062.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.705381 (E_RNA) where: Base-Base interactions energy: -737.713 where: short stacking energy: -288.124 Base-Backbone interact. energy: -2.549 local terms energy: -326.443364 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -83.091 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 3.835 (S_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: 309 Temperature: 0.900000 Total energy: -1618.556140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.556140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.318312 (E_RNA) where: Base-Base interactions energy: -1115.704 where: short stacking energy: -457.753 Base-Backbone interact. energy: -3.378 local terms energy: -501.236392 where: bonds (distance) C4'-P energy: -96.547 bonds (distance) P-C4' energy: -97.772 flat angles C4'-P-C4' energy: -103.917 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -148.419 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1549.931873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.931873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.587060 (E_RNA) where: Base-Base interactions energy: -1059.448 where: short stacking energy: -444.719 Base-Backbone interact. energy: -2.020 local terms energy: -490.119718 where: bonds (distance) C4'-P energy: -92.420 bonds (distance) P-C4' energy: -99.889 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -129.272 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1468.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.796653 (E_RNA) where: Base-Base interactions energy: -1030.928 where: short stacking energy: -451.000 Base-Backbone interact. energy: 0.369 local terms energy: -439.237127 where: bonds (distance) C4'-P energy: -71.292 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -120.882 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1395.040334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.040334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.922658 (E_RNA) where: Base-Base interactions energy: -942.821 where: short stacking energy: -418.331 Base-Backbone interact. energy: -0.636 local terms energy: -454.464787 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -91.933 flat angles C4'-P-C4' energy: -105.491 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1364.294110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.294110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.511119 (E_RNA) where: Base-Base interactions energy: -921.437 where: short stacking energy: -383.291 Base-Backbone interact. energy: -1.802 local terms energy: -444.272221 where: bonds (distance) C4'-P energy: -85.951 bonds (distance) P-C4' energy: -85.595 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -117.521 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1254.469683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.469683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.701867 (E_RNA) where: Base-Base interactions energy: -861.399 where: short stacking energy: -381.765 Base-Backbone interact. energy: 0.940 local terms energy: -395.243398 where: bonds (distance) C4'-P energy: -78.629 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -91.185 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -95.090 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1213.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.549857 (E_RNA) where: Base-Base interactions energy: -830.466 where: short stacking energy: -354.808 Base-Backbone interact. energy: -2.500 local terms energy: -382.583984 where: bonds (distance) C4'-P energy: -91.350 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1103.857948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.949180 (E_RNA) where: Base-Base interactions energy: -754.259 where: short stacking energy: -316.619 Base-Backbone interact. energy: -2.596 local terms energy: -348.093835 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -91.775 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1158.233782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.333447 (E_RNA) where: Base-Base interactions energy: -767.788 where: short stacking energy: -345.537 Base-Backbone interact. energy: 1.472 local terms energy: -395.017126 where: bonds (distance) C4'-P energy: -83.877 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -94.938 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1083.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.048767 (E_RNA) where: Base-Base interactions energy: -719.441 where: short stacking energy: -313.596 Base-Backbone interact. energy: -1.331 local terms energy: -364.277191 where: bonds (distance) C4'-P energy: -81.292 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1652.788066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.788066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.906590 (E_RNA) where: Base-Base interactions energy: -1153.180 where: short stacking energy: -489.817 Base-Backbone interact. energy: -1.611 local terms energy: -499.115863 where: bonds (distance) C4'-P energy: -92.573 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -106.115 flat angles P-C4'-P energy: -77.636 tors. eta vs tors. theta energy: -135.932 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1530.868565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.868565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.557786 (E_RNA) where: Base-Base interactions energy: -1045.319 where: short stacking energy: -441.808 Base-Backbone interact. energy: -3.242 local terms energy: -484.996021 where: bonds (distance) C4'-P energy: -97.383 bonds (distance) P-C4' energy: -94.777 flat angles C4'-P-C4' energy: -95.955 flat angles P-C4'-P energy: -63.097 tors. eta vs tors. theta energy: -133.783 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1479.838868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.838868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.333407 (E_RNA) where: Base-Base interactions energy: -1021.139 where: short stacking energy: -458.451 Base-Backbone interact. energy: -2.450 local terms energy: -456.744545 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -81.007 flat angles C4'-P-C4' energy: -100.809 flat angles P-C4'-P energy: -73.213 tors. eta vs tors. theta energy: -130.042 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1380.868779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.868779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.518300 (E_RNA) where: Base-Base interactions energy: -928.415 where: short stacking energy: -419.132 Base-Backbone interact. energy: -1.143 local terms energy: -451.960483 where: bonds (distance) C4'-P energy: -84.696 bonds (distance) P-C4' energy: -92.992 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -117.944 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1348.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.499160 (E_RNA) where: Base-Base interactions energy: -937.598 where: short stacking energy: -400.223 Base-Backbone interact. energy: -0.458 local terms energy: -412.442751 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -86.014 flat angles C4'-P-C4' energy: -98.114 flat angles P-C4'-P energy: -63.673 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1250.200727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.200727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.854123 (E_RNA) where: Base-Base interactions energy: -857.411 where: short stacking energy: -376.553 Base-Backbone interact. energy: -3.403 local terms energy: -393.039872 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -86.656 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -100.897 Dist. restrs. and SS energy: 3.653 (S_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: 310 Temperature: 1.200000 Total energy: -1218.790942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.790942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.340042 (E_RNA) where: Base-Base interactions energy: -849.046 where: short stacking energy: -359.170 Base-Backbone interact. energy: -2.017 local terms energy: -369.276726 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -72.156 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -96.550 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1091.181448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.181448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.623456 (E_RNA) where: Base-Base interactions energy: -755.649 where: short stacking energy: -311.198 Base-Backbone interact. energy: -2.358 local terms energy: -334.616698 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1155.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.622730 (E_RNA) where: Base-Base interactions energy: -785.303 where: short stacking energy: -312.696 Base-Backbone interact. energy: -2.112 local terms energy: -370.207739 where: bonds (distance) C4'-P energy: -76.393 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1090.181359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.181359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.226238 (E_RNA) where: Base-Base interactions energy: -740.242 where: short stacking energy: -277.021 Base-Backbone interact. energy: -3.166 local terms energy: -350.818796 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -82.253 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -78.065 Dist. restrs. and SS energy: 4.045 (S_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: 311 Temperature: 0.900000 Total energy: -1630.102221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.102221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.539606 (E_RNA) where: Base-Base interactions energy: -1133.196 where: short stacking energy: -496.825 Base-Backbone interact. energy: -2.003 local terms energy: -496.340798 where: bonds (distance) C4'-P energy: -84.134 bonds (distance) P-C4' energy: -88.292 flat angles C4'-P-C4' energy: -108.352 flat angles P-C4'-P energy: -69.380 tors. eta vs tors. theta energy: -146.183 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1540.741979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.741979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.174473 (E_RNA) where: Base-Base interactions energy: -1046.984 where: short stacking energy: -459.680 Base-Backbone interact. energy: -1.556 local terms energy: -494.634495 where: bonds (distance) C4'-P energy: -100.910 bonds (distance) P-C4' energy: -88.787 flat angles C4'-P-C4' energy: -95.496 flat angles P-C4'-P energy: -66.030 tors. eta vs tors. theta energy: -143.411 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1491.388388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.388388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.467402 (E_RNA) where: Base-Base interactions energy: -1046.825 where: short stacking energy: -428.448 Base-Backbone interact. energy: -0.470 local terms energy: -445.173117 where: bonds (distance) C4'-P energy: -84.860 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -99.332 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -122.170 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1371.541550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.541550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.898766 (E_RNA) where: Base-Base interactions energy: -942.186 where: short stacking energy: -420.594 Base-Backbone interact. energy: -1.936 local terms energy: -428.776176 where: bonds (distance) C4'-P energy: -78.603 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -93.557 flat angles P-C4'-P energy: -61.329 tors. eta vs tors. theta energy: -121.619 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1371.748677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.748677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.565744 (E_RNA) where: Base-Base interactions energy: -962.898 where: short stacking energy: -412.136 Base-Backbone interact. energy: 1.366 local terms energy: -413.033926 where: bonds (distance) C4'-P energy: -74.729 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -82.792 flat angles P-C4'-P energy: -64.710 tors. eta vs tors. theta energy: -112.133 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1244.847143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.847143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.837600 (E_RNA) where: Base-Base interactions energy: -854.585 where: short stacking energy: -356.677 Base-Backbone interact. energy: -0.824 local terms energy: -392.428404 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -92.640 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -95.129 Dist. restrs. and SS energy: 2.990 (S_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: 311 Temperature: 1.200000 Total energy: -1219.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.759831 (E_RNA) where: Base-Base interactions energy: -831.482 where: short stacking energy: -360.864 Base-Backbone interact. energy: 0.174 local terms energy: -390.451463 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -94.469 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1161.858450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.858450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.253648 (E_RNA) where: Base-Base interactions energy: -805.542 where: short stacking energy: -346.508 Base-Backbone interact. energy: -1.236 local terms energy: -356.475609 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -80.035 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -82.686 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1090.948278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.948278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.750465 (E_RNA) where: Base-Base interactions energy: -766.906 where: short stacking energy: -329.717 Base-Backbone interact. energy: -3.069 local terms energy: -322.775228 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1081.766216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.766216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.156004 (E_RNA) where: Base-Base interactions energy: -753.253 where: short stacking energy: -313.217 Base-Backbone interact. energy: 4.081 local terms energy: -333.983996 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -83.052 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1629.374261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.374261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.401677 (E_RNA) where: Base-Base interactions energy: -1127.937 where: short stacking energy: -486.036 Base-Backbone interact. energy: -1.748 local terms energy: -500.717196 where: bonds (distance) C4'-P energy: -86.333 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -104.163 flat angles P-C4'-P energy: -79.070 tors. eta vs tors. theta energy: -140.093 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1535.713063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.713063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.308068 (E_RNA) where: Base-Base interactions energy: -1049.879 where: short stacking energy: -474.454 Base-Backbone interact. energy: -1.604 local terms energy: -485.825342 where: bonds (distance) C4'-P energy: -89.657 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -107.583 flat angles P-C4'-P energy: -62.817 tors. eta vs tors. theta energy: -135.818 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1484.315152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.315152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.291278 (E_RNA) where: Base-Base interactions energy: -1018.273 where: short stacking energy: -411.699 Base-Backbone interact. energy: -1.653 local terms energy: -465.365212 where: bonds (distance) C4'-P energy: -78.968 bonds (distance) P-C4' energy: -96.878 flat angles C4'-P-C4' energy: -105.675 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -122.131 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1357.778100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.778100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.089068 (E_RNA) where: Base-Base interactions energy: -929.219 where: short stacking energy: -414.089 Base-Backbone interact. energy: -2.876 local terms energy: -427.993681 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -93.019 flat angles C4'-P-C4' energy: -89.597 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: -103.405 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1381.169365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.169365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.357244 (E_RNA) where: Base-Base interactions energy: -959.634 where: short stacking energy: -407.234 Base-Backbone interact. energy: -1.070 local terms energy: -423.652648 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -87.078 flat angles C4'-P-C4' energy: -94.646 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -124.602 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1252.735677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.735677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.260335 (E_RNA) where: Base-Base interactions energy: -842.788 where: short stacking energy: -365.759 Base-Backbone interact. energy: -2.108 local terms energy: -409.364914 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -83.133 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -91.147 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1225.190069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.190069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.070527 (E_RNA) where: Base-Base interactions energy: -868.643 where: short stacking energy: -346.866 Base-Backbone interact. energy: -3.237 local terms energy: -356.191334 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -80.088 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. 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: -1195.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.348533 (E_RNA) where: Base-Base interactions energy: -803.579 where: short stacking energy: -336.163 Base-Backbone interact. energy: -2.004 local terms energy: -392.765624 where: bonds (distance) C4'-P energy: -88.992 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1092.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.407278 (E_RNA) where: Base-Base interactions energy: -744.914 where: short stacking energy: -299.782 Base-Backbone interact. energy: -1.685 local terms energy: -347.808873 where: bonds (distance) C4'-P energy: -72.596 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -87.428 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1073.865990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.865990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.669723 (E_RNA) where: Base-Base interactions energy: -716.294 where: short stacking energy: -311.903 Base-Backbone interact. energy: -1.166 local terms energy: -358.210185 where: bonds (distance) C4'-P energy: -79.479 bonds (distance) P-C4' energy: -80.569 flat angles C4'-P-C4' energy: -82.675 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1632.132092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.132092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.352883 (E_RNA) where: Base-Base interactions energy: -1138.243 where: short stacking energy: -484.646 Base-Backbone interact. energy: -0.563 local terms energy: -494.547317 where: bonds (distance) C4'-P energy: -87.800 bonds (distance) P-C4' energy: -91.095 flat angles C4'-P-C4' energy: -109.846 flat angles P-C4'-P energy: -69.818 tors. eta vs tors. theta energy: -135.989 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1555.318095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.318095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.449622 (E_RNA) where: Base-Base interactions energy: -1094.935 where: short stacking energy: -472.136 Base-Backbone interact. energy: -1.717 local terms energy: -459.797299 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -86.235 flat angles C4'-P-C4' energy: -96.962 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -139.643 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1479.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.934434 (E_RNA) where: Base-Base interactions energy: -997.848 where: short stacking energy: -420.014 Base-Backbone interact. energy: -1.585 local terms energy: -480.501384 where: bonds (distance) C4'-P energy: -88.483 bonds (distance) P-C4' energy: -96.452 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -77.886 tors. eta vs tors. theta energy: -119.842 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1399.557219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.557219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.200569 (E_RNA) where: Base-Base interactions energy: -952.551 where: short stacking energy: -406.220 Base-Backbone interact. energy: -0.622 local terms energy: -449.027249 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -90.252 flat angles C4'-P-C4' energy: -105.719 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -118.833 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1338.166593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.166593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.802381 (E_RNA) where: Base-Base interactions energy: -910.016 where: short stacking energy: -414.660 Base-Backbone interact. energy: 0.595 local terms energy: -430.381378 where: bonds (distance) C4'-P energy: -87.520 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -94.771 flat angles P-C4'-P energy: -60.017 tors. eta vs tors. theta energy: -111.456 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1278.340332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.340332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.346317 (E_RNA) where: Base-Base interactions energy: -877.624 where: short stacking energy: -402.960 Base-Backbone interact. energy: 2.972 local terms energy: -405.693884 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -112.797 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1216.848791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.848791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.008952 (E_RNA) where: Base-Base interactions energy: -819.419 where: short stacking energy: -351.889 Base-Backbone interact. energy: -0.087 local terms energy: -399.503282 where: bonds (distance) C4'-P energy: -72.000 bonds (distance) P-C4' energy: -83.907 flat angles C4'-P-C4' energy: -99.288 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1184.792496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.792496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.935305 (E_RNA) where: Base-Base interactions energy: -815.120 where: short stacking energy: -337.499 Base-Backbone interact. energy: -2.081 local terms energy: -369.734162 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1111.175214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.175214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.815340 (E_RNA) where: Base-Base interactions energy: -779.021 where: short stacking energy: -332.790 Base-Backbone interact. energy: -1.471 local terms energy: -332.323530 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1037.710207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.710207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.169699 (E_RNA) where: Base-Base interactions energy: -735.453 where: short stacking energy: -305.421 Base-Backbone interact. energy: 8.105 local terms energy: -312.821017 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1626.630507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.630507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.462627 (E_RNA) where: Base-Base interactions energy: -1111.609 where: short stacking energy: -476.788 Base-Backbone interact. energy: -2.259 local terms energy: -513.595492 where: bonds (distance) C4'-P energy: -88.474 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -110.210 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -144.739 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1533.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.353433 (E_RNA) where: Base-Base interactions energy: -1047.946 where: short stacking energy: -466.640 Base-Backbone interact. energy: -1.219 local terms energy: -485.188934 where: bonds (distance) C4'-P energy: -93.461 bonds (distance) P-C4' energy: -94.156 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -63.528 tors. eta vs tors. theta energy: -128.307 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1500.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.423992 (E_RNA) where: Base-Base interactions energy: -1024.996 where: short stacking energy: -445.322 Base-Backbone interact. energy: -0.910 local terms energy: -475.518046 where: bonds (distance) C4'-P energy: -86.586 bonds (distance) P-C4' energy: -93.019 flat angles C4'-P-C4' energy: -102.694 flat angles P-C4'-P energy: -69.805 tors. eta vs tors. theta energy: -123.415 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1395.464545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.464545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.032881 (E_RNA) where: Base-Base interactions energy: -943.092 where: short stacking energy: -400.936 Base-Backbone interact. energy: -0.704 local terms energy: -453.236525 where: bonds (distance) C4'-P energy: -90.156 bonds (distance) P-C4' energy: -85.635 flat angles C4'-P-C4' energy: -87.616 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -115.180 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1359.137449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.137449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.354952 (E_RNA) where: Base-Base interactions energy: -927.359 where: short stacking energy: -400.175 Base-Backbone interact. energy: -1.206 local terms energy: -431.790274 where: bonds (distance) C4'-P energy: -89.572 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -68.123 tors. eta vs tors. theta energy: -113.259 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1270.709318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.709318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.052948 (E_RNA) where: Base-Base interactions energy: -875.543 where: short stacking energy: -363.582 Base-Backbone interact. energy: -1.416 local terms energy: -396.094583 where: bonds (distance) C4'-P energy: -78.868 bonds (distance) P-C4' energy: -84.665 flat angles C4'-P-C4' energy: -87.244 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -94.878 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1199.914437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.914437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.672124 (E_RNA) where: Base-Base interactions energy: -823.638 where: short stacking energy: -328.933 Base-Backbone interact. energy: -1.447 local terms energy: -378.586895 where: bonds (distance) C4'-P energy: -80.621 bonds (distance) P-C4' energy: -80.167 flat angles C4'-P-C4' energy: -82.020 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. 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: -1170.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.561659 (E_RNA) where: Base-Base interactions energy: -798.186 where: short stacking energy: -339.991 Base-Backbone interact. energy: -0.761 local terms energy: -374.614042 where: bonds (distance) C4'-P energy: -68.282 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1165.441768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.441768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.569185 (E_RNA) where: Base-Base interactions energy: -798.870 where: short stacking energy: -344.642 Base-Backbone interact. energy: -2.752 local terms energy: -364.947562 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -91.095 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1076.823228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.823228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.446400 (E_RNA) where: Base-Base interactions energy: -760.688 where: short stacking energy: -293.001 Base-Backbone interact. energy: 0.447 local terms energy: -319.205776 where: bonds (distance) C4'-P energy: -77.581 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -85.811 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1612.852983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.852983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.295627 (E_RNA) where: Base-Base interactions energy: -1105.088 where: short stacking energy: -461.285 Base-Backbone interact. energy: -1.382 local terms energy: -507.825650 where: bonds (distance) C4'-P energy: -91.342 bonds (distance) P-C4' energy: -101.490 flat angles C4'-P-C4' energy: -105.849 flat angles P-C4'-P energy: -69.480 tors. eta vs tors. theta energy: -139.665 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. 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: -1540.304186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.592258 (E_RNA) where: Base-Base interactions energy: -1064.244 where: short stacking energy: -462.263 Base-Backbone interact. energy: -1.850 local terms energy: -476.498146 where: bonds (distance) C4'-P energy: -88.552 bonds (distance) P-C4' energy: -94.012 flat angles C4'-P-C4' energy: -99.370 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -132.735 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1508.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.634528 (E_RNA) where: Base-Base interactions energy: -1033.364 where: short stacking energy: -446.328 Base-Backbone interact. energy: -0.688 local terms energy: -475.581824 where: bonds (distance) C4'-P energy: -90.763 bonds (distance) P-C4' energy: -88.048 flat angles C4'-P-C4' energy: -98.061 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -138.235 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1442.299357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.299357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.600597 (E_RNA) where: Base-Base interactions energy: -990.771 where: short stacking energy: -417.840 Base-Backbone interact. energy: -1.678 local terms energy: -451.151945 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -98.199 flat angles C4'-P-C4' energy: -86.509 flat angles P-C4'-P energy: -67.764 tors. eta vs tors. theta energy: -119.076 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1337.512495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.650396 (E_RNA) where: Base-Base interactions energy: -905.809 where: short stacking energy: -410.190 Base-Backbone interact. energy: -0.912 local terms energy: -431.930124 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -87.743 flat angles C4'-P-C4' energy: -98.476 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -114.388 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1260.314574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.314574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.358278 (E_RNA) where: Base-Base interactions energy: -858.693 where: short stacking energy: -365.383 Base-Backbone interact. energy: -1.321 local terms energy: -401.344621 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -80.910 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1217.052018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.052018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.117841 (E_RNA) where: Base-Base interactions energy: -829.614 where: short stacking energy: -362.550 Base-Backbone interact. energy: -1.793 local terms energy: -386.710586 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -79.375 flat angles C4'-P-C4' energy: -80.185 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -98.765 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1169.992007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.992007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.271995 (E_RNA) where: Base-Base interactions energy: -797.409 where: short stacking energy: -334.251 Base-Backbone interact. energy: -1.343 local terms energy: -375.519477 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -88.136 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1140.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.025364 (E_RNA) where: Base-Base interactions energy: -776.333 where: short stacking energy: -317.717 Base-Backbone interact. energy: -1.615 local terms energy: -366.076727 where: bonds (distance) C4'-P energy: -80.971 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1118.800400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.800400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.412278 (E_RNA) where: Base-Base interactions energy: -761.800 where: short stacking energy: -305.660 Base-Backbone interact. energy: -0.887 local terms energy: -359.724551 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -87.602 flat angles C4'-P-C4' energy: -80.773 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1627.746189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.746189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.666513 (E_RNA) where: Base-Base interactions energy: -1117.623 where: short stacking energy: -478.028 Base-Backbone interact. energy: -1.901 local terms energy: -510.142552 where: bonds (distance) C4'-P energy: -91.199 bonds (distance) P-C4' energy: -99.036 flat angles C4'-P-C4' energy: -107.195 flat angles P-C4'-P energy: -76.982 tors. eta vs tors. theta energy: -135.730 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. 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: -1549.804832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.804832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.738498 (E_RNA) where: Base-Base interactions energy: -1084.002 where: short stacking energy: -459.077 Base-Backbone interact. energy: -1.086 local terms energy: -466.650949 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -95.708 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -140.256 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1469.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.493708 (E_RNA) where: Base-Base interactions energy: -1001.297 where: short stacking energy: -417.871 Base-Backbone interact. energy: -3.363 local terms energy: -466.833719 where: bonds (distance) C4'-P energy: -81.900 bonds (distance) P-C4' energy: -98.455 flat angles C4'-P-C4' energy: -99.270 flat angles P-C4'-P energy: -71.073 tors. eta vs tors. theta energy: -116.136 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1451.098558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.098558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.795171 (E_RNA) where: Base-Base interactions energy: -1007.291 where: short stacking energy: -425.993 Base-Backbone interact. energy: 0.214 local terms energy: -445.718330 where: bonds (distance) C4'-P energy: -86.946 bonds (distance) P-C4' energy: -84.342 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -121.272 Dist. restrs. and SS energy: 1.697 (S_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: 316 Temperature: 1.100000 Total energy: -1357.466585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.466585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.597683 (E_RNA) where: Base-Base interactions energy: -918.190 where: short stacking energy: -408.965 Base-Backbone interact. energy: -0.962 local terms energy: -439.446203 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -80.768 flat angles C4'-P-C4' energy: -97.854 flat angles P-C4'-P energy: -61.532 tors. eta vs tors. theta energy: -120.223 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1280.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.547333 (E_RNA) where: Base-Base interactions energy: -856.264 where: short stacking energy: -377.522 Base-Backbone interact. energy: -1.590 local terms energy: -424.693773 where: bonds (distance) C4'-P energy: -83.600 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -105.236 flat angles P-C4'-P energy: -62.575 tors. eta vs tors. theta energy: -94.511 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1212.014719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.014719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.623318 (E_RNA) where: Base-Base interactions energy: -830.113 where: short stacking energy: -350.727 Base-Backbone interact. energy: -1.507 local terms energy: -381.003803 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -87.096 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1152.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.237445 (E_RNA) where: Base-Base interactions energy: -798.529 where: short stacking energy: -337.843 Base-Backbone interact. energy: 0.727 local terms energy: -356.436086 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1137.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.618449 (E_RNA) where: Base-Base interactions energy: -778.688 where: short stacking energy: -320.019 Base-Backbone interact. energy: -1.048 local terms energy: -358.882374 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -83.638 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1044.859439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.859439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.265475 (E_RNA) where: Base-Base interactions energy: -702.187 where: short stacking energy: -282.761 Base-Backbone interact. energy: -2.658 local terms energy: -342.420284 where: bonds (distance) C4'-P energy: -84.428 bonds (distance) P-C4' energy: -86.128 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 2.406 (S_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: 317 Temperature: 0.900000 Total energy: -1636.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.113658 (E_RNA) where: Base-Base interactions energy: -1142.670 where: short stacking energy: -518.062 Base-Backbone interact. energy: -2.164 local terms energy: -492.280001 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -96.866 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -144.987 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1530.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.348448 (E_RNA) where: Base-Base interactions energy: -1053.250 where: short stacking energy: -470.879 Base-Backbone interact. energy: -1.199 local terms energy: -476.900043 where: bonds (distance) C4'-P energy: -85.421 bonds (distance) P-C4' energy: -94.190 flat angles C4'-P-C4' energy: -97.992 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -144.401 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1485.488156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.488156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.488376 (E_RNA) where: Base-Base interactions energy: -1020.131 where: short stacking energy: -414.446 Base-Backbone interact. energy: -0.762 local terms energy: -466.595545 where: bonds (distance) C4'-P energy: -87.619 bonds (distance) P-C4' energy: -91.071 flat angles C4'-P-C4' energy: -102.679 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -120.767 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1435.751211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.751211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.142306 (E_RNA) where: Base-Base interactions energy: -973.702 where: short stacking energy: -409.961 Base-Backbone interact. energy: -1.766 local terms energy: -463.673651 where: bonds (distance) C4'-P energy: -95.956 bonds (distance) P-C4' energy: -83.629 flat angles C4'-P-C4' energy: -96.339 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -120.949 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1333.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.836767 (E_RNA) where: Base-Base interactions energy: -901.677 where: short stacking energy: -393.552 Base-Backbone interact. energy: -1.121 local terms energy: -432.038973 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -88.247 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -70.344 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. 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: -1262.275889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.275889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.689471 (E_RNA) where: Base-Base interactions energy: -867.097 where: short stacking energy: -378.762 Base-Backbone interact. energy: -1.442 local terms energy: -395.150209 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -104.219 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1209.715523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.715523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.540284 (E_RNA) where: Base-Base interactions energy: -839.910 where: short stacking energy: -354.152 Base-Backbone interact. energy: 1.192 local terms energy: -372.823023 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -54.136 tors. eta vs tors. theta energy: -85.753 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1133.086769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.086769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.461447 (E_RNA) where: Base-Base interactions energy: -791.338 where: short stacking energy: -323.888 Base-Backbone interact. energy: -1.106 local terms energy: -343.017979 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -58.515 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1131.119271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.119271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.368211 (E_RNA) where: Base-Base interactions energy: -762.120 where: short stacking energy: -319.742 Base-Backbone interact. energy: 0.169 local terms energy: -371.417410 where: bonds (distance) C4'-P energy: -88.888 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -85.409 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1047.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.650947 (E_RNA) where: Base-Base interactions energy: -722.598 where: short stacking energy: -298.641 Base-Backbone interact. energy: 4.119 local terms energy: -331.172180 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -86.513 flat angles C4'-P-C4' energy: -77.573 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1621.686645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.686645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.523196 (E_RNA) where: Base-Base interactions energy: -1119.204 where: short stacking energy: -483.344 Base-Backbone interact. energy: -1.167 local terms energy: -503.151742 where: bonds (distance) C4'-P energy: -93.990 bonds (distance) P-C4' energy: -92.511 flat angles C4'-P-C4' energy: -106.613 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -140.050 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1542.651204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.651204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.100513 (E_RNA) where: Base-Base interactions energy: -1050.687 where: short stacking energy: -472.898 Base-Backbone interact. energy: -0.090 local terms energy: -493.323335 where: bonds (distance) C4'-P energy: -90.409 bonds (distance) P-C4' energy: -96.924 flat angles C4'-P-C4' energy: -98.820 flat angles P-C4'-P energy: -71.368 tors. eta vs tors. theta energy: -135.801 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1462.992879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.992879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.078877 (E_RNA) where: Base-Base interactions energy: -1034.497 where: short stacking energy: -416.084 Base-Backbone interact. energy: -1.494 local terms energy: -428.088742 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -81.360 flat angles C4'-P-C4' energy: -96.670 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1444.879998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.879998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.966384 (E_RNA) where: Base-Base interactions energy: -973.875 where: short stacking energy: -411.957 Base-Backbone interact. energy: -2.537 local terms energy: -469.554485 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -87.908 flat angles C4'-P-C4' energy: -104.866 flat angles P-C4'-P energy: -67.466 tors. eta vs tors. theta energy: -119.658 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1355.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.848245 (E_RNA) where: Base-Base interactions energy: -933.385 where: short stacking energy: -408.421 Base-Backbone interact. energy: -0.639 local terms energy: -423.824697 where: bonds (distance) C4'-P energy: -72.518 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -87.991 flat angles P-C4'-P energy: -56.125 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1300.727783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.727783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.681883 (E_RNA) where: Base-Base interactions energy: -905.660 where: short stacking energy: -384.014 Base-Backbone interact. energy: -2.487 local terms energy: -394.535508 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -106.471 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1189.532082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.532082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.772372 (E_RNA) where: Base-Base interactions energy: -804.364 where: short stacking energy: -361.989 Base-Backbone interact. energy: -1.943 local terms energy: -385.465465 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -87.933 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1158.994919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.994919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.680260 (E_RNA) where: Base-Base interactions energy: -785.387 where: short stacking energy: -309.332 Base-Backbone interact. energy: 0.084 local terms energy: -374.376790 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -83.698 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1100.249378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.249378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.823374 (E_RNA) where: Base-Base interactions energy: -775.706 where: short stacking energy: -315.793 Base-Backbone interact. energy: -2.185 local terms energy: -324.932638 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -88.439 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1027.746894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.746894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.896386 (E_RNA) where: Base-Base interactions energy: -685.266 where: short stacking energy: -283.881 Base-Backbone interact. energy: -0.076 local terms energy: -348.554637 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1609.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.511634 (E_RNA) where: Base-Base interactions energy: -1117.289 where: short stacking energy: -483.710 Base-Backbone interact. energy: -1.931 local terms energy: -491.292263 where: bonds (distance) C4'-P energy: -87.306 bonds (distance) P-C4' energy: -93.935 flat angles C4'-P-C4' energy: -105.712 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -137.631 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1516.320083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.320083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.321458 (E_RNA) where: Base-Base interactions energy: -1040.561 where: short stacking energy: -441.577 Base-Backbone interact. energy: 2.475 local terms energy: -479.235340 where: bonds (distance) C4'-P energy: -85.078 bonds (distance) P-C4' energy: -97.908 flat angles C4'-P-C4' energy: -103.208 flat angles P-C4'-P energy: -72.620 tors. eta vs tors. theta energy: -120.423 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1470.428152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.428152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.789148 (E_RNA) where: Base-Base interactions energy: -982.959 where: short stacking energy: -443.688 Base-Backbone interact. energy: -1.655 local terms energy: -487.175577 where: bonds (distance) C4'-P energy: -98.751 bonds (distance) P-C4' energy: -96.081 flat angles C4'-P-C4' energy: -103.148 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -123.004 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1469.373223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.373223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.175014 (E_RNA) where: Base-Base interactions energy: -1014.450 where: short stacking energy: -441.145 Base-Backbone interact. energy: -1.880 local terms energy: -453.845025 where: bonds (distance) C4'-P energy: -72.030 bonds (distance) P-C4' energy: -88.697 flat angles C4'-P-C4' energy: -94.008 flat angles P-C4'-P energy: -73.630 tors. eta vs tors. theta energy: -125.480 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1358.816223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.816223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.932985 (E_RNA) where: Base-Base interactions energy: -896.883 where: short stacking energy: -390.353 Base-Backbone interact. energy: 0.630 local terms energy: -464.679419 where: bonds (distance) C4'-P energy: -92.515 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -98.621 flat angles P-C4'-P energy: -57.136 tors. eta vs tors. theta energy: -122.285 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1288.671765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.671765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.786388 (E_RNA) where: Base-Base interactions energy: -865.427 where: short stacking energy: -379.129 Base-Backbone interact. energy: -2.047 local terms energy: -422.312828 where: bonds (distance) C4'-P energy: -71.393 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -100.356 flat angles P-C4'-P energy: -62.525 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1236.813189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.745141 (E_RNA) where: Base-Base interactions energy: -864.494 where: short stacking energy: -349.372 Base-Backbone interact. energy: 1.015 local terms energy: -375.265611 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -89.317 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -88.967 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1113.124220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.124220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.946547 (E_RNA) where: Base-Base interactions energy: -770.639 where: short stacking energy: -313.092 Base-Backbone interact. energy: -1.452 local terms energy: -342.855554 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1127.994996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.994996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.897287 (E_RNA) where: Base-Base interactions energy: -763.967 where: short stacking energy: -319.706 Base-Backbone interact. energy: -1.909 local terms energy: -363.021073 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -60.391 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1048.583866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.495830 (E_RNA) where: Base-Base interactions energy: -722.064 where: short stacking energy: -295.256 Base-Backbone interact. energy: -1.328 local terms energy: -331.104032 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -78.991 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1617.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.160193 (E_RNA) where: Base-Base interactions energy: -1113.998 where: short stacking energy: -491.453 Base-Backbone interact. energy: -0.539 local terms energy: -504.623608 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -88.644 flat angles C4'-P-C4' energy: -107.476 flat angles P-C4'-P energy: -73.700 tors. eta vs tors. theta energy: -142.690 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1540.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.622806 (E_RNA) where: Base-Base interactions energy: -1063.170 where: short stacking energy: -457.255 Base-Backbone interact. energy: -1.873 local terms energy: -476.579542 where: bonds (distance) C4'-P energy: -87.568 bonds (distance) P-C4' energy: -96.852 flat angles C4'-P-C4' energy: -103.229 flat angles P-C4'-P energy: -59.390 tors. eta vs tors. theta energy: -129.540 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1495.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.481893 (E_RNA) where: Base-Base interactions energy: -1039.080 where: short stacking energy: -456.701 Base-Backbone interact. energy: -2.430 local terms energy: -455.971840 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -101.173 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -126.880 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1459.256133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.256133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.497612 (E_RNA) where: Base-Base interactions energy: -1003.859 where: short stacking energy: -420.991 Base-Backbone interact. energy: 0.373 local terms energy: -458.011055 where: bonds (distance) C4'-P energy: -93.807 bonds (distance) P-C4' energy: -85.476 flat angles C4'-P-C4' energy: -93.580 flat angles P-C4'-P energy: -68.369 tors. eta vs tors. theta energy: -116.779 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1374.922765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.922765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.737406 (E_RNA) where: Base-Base interactions energy: -922.648 where: short stacking energy: -401.988 Base-Backbone interact. energy: -0.236 local terms energy: -453.853343 where: bonds (distance) C4'-P energy: -89.259 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -99.064 flat angles P-C4'-P energy: -65.692 tors. eta vs tors. theta energy: -119.198 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1289.038397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.038397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.456156 (E_RNA) where: Base-Base interactions energy: -876.046 where: short stacking energy: -377.071 Base-Backbone interact. energy: -1.613 local terms energy: -412.797019 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -91.224 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -99.755 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1227.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.456245 (E_RNA) where: Base-Base interactions energy: -854.956 where: short stacking energy: -353.939 Base-Backbone interact. energy: -2.503 local terms energy: -371.996827 where: bonds (distance) C4'-P energy: -76.172 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -55.652 tors. eta vs tors. theta energy: -88.021 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1121.912034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.912034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.460213 (E_RNA) where: Base-Base interactions energy: -770.610 where: short stacking energy: -330.365 Base-Backbone interact. energy: 0.862 local terms energy: -353.712897 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -84.602 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1126.013739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.013739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.961859 (E_RNA) where: Base-Base interactions energy: -754.513 where: short stacking energy: -321.031 Base-Backbone interact. energy: 3.010 local terms energy: -378.458369 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1092.515487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.515487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.531062 (E_RNA) where: Base-Base interactions energy: -774.102 where: short stacking energy: -341.140 Base-Backbone interact. energy: -0.126 local terms energy: -320.302515 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1603.500926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.500926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.402437 (E_RNA) where: Base-Base interactions energy: -1094.398 where: short stacking energy: -460.793 Base-Backbone interact. energy: -2.497 local terms energy: -507.507804 where: bonds (distance) C4'-P energy: -91.707 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -109.997 flat angles P-C4'-P energy: -83.382 tors. eta vs tors. theta energy: -133.268 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1522.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.470462 (E_RNA) where: Base-Base interactions energy: -1047.822 where: short stacking energy: -449.074 Base-Backbone interact. energy: -2.273 local terms energy: -473.375501 where: bonds (distance) C4'-P energy: -86.792 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -99.297 flat angles P-C4'-P energy: -71.075 tors. eta vs tors. theta energy: -125.251 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1491.633957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.633957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.358944 (E_RNA) where: Base-Base interactions energy: -1031.364 where: short stacking energy: -463.410 Base-Backbone interact. energy: -0.328 local terms energy: -460.667383 where: bonds (distance) C4'-P energy: -86.196 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -99.086 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -134.135 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1447.636938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.636938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.938237 (E_RNA) where: Base-Base interactions energy: -1000.486 where: short stacking energy: -439.284 Base-Backbone interact. energy: 0.781 local terms energy: -450.233927 where: bonds (distance) C4'-P energy: -87.074 bonds (distance) P-C4' energy: -78.621 flat angles C4'-P-C4' energy: -101.276 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -128.351 Dist. restrs. and SS energy: 2.301 (S_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: 321 Temperature: 1.100000 Total energy: -1321.054889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.054889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.106149 (E_RNA) where: Base-Base interactions energy: -902.225 where: short stacking energy: -390.364 Base-Backbone interact. energy: 1.522 local terms energy: -421.403637 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -76.711 flat angles C4'-P-C4' energy: -105.367 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1247.605134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.605134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.956892 (E_RNA) where: Base-Base interactions energy: -858.401 where: short stacking energy: -361.380 Base-Backbone interact. energy: -1.333 local terms energy: -389.223316 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -88.949 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -106.851 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1247.547326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.547326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.624056 (E_RNA) where: Base-Base interactions energy: -857.000 where: short stacking energy: -357.510 Base-Backbone interact. energy: -1.175 local terms energy: -391.448362 where: bonds (distance) C4'-P energy: -84.001 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -59.992 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1180.489308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.489308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.002812 (E_RNA) where: Base-Base interactions energy: -801.082 where: short stacking energy: -355.625 Base-Backbone interact. energy: -1.477 local terms energy: -380.444203 where: bonds (distance) C4'-P energy: -73.857 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -92.730 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1146.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.960810 (E_RNA) where: Base-Base interactions energy: -814.535 where: short stacking energy: -333.044 Base-Backbone interact. energy: 4.534 local terms energy: -338.959827 where: bonds (distance) C4'-P energy: -77.262 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1119.708367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.708367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.292006 (E_RNA) where: Base-Base interactions energy: -791.320 where: short stacking energy: -326.439 Base-Backbone interact. energy: -0.885 local terms energy: -330.087501 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -71.528 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1593.645663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.645663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.827219 (E_RNA) where: Base-Base interactions energy: -1097.079 where: short stacking energy: -478.725 Base-Backbone interact. energy: -2.795 local terms energy: -494.952966 where: bonds (distance) C4'-P energy: -91.632 bonds (distance) P-C4' energy: -92.535 flat angles C4'-P-C4' energy: -101.170 flat angles P-C4'-P energy: -72.872 tors. eta vs tors. theta energy: -136.743 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1516.965759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.965759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.024114 (E_RNA) where: Base-Base interactions energy: -1051.590 where: short stacking energy: -449.020 Base-Backbone interact. energy: -2.515 local terms energy: -464.919669 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -97.646 flat angles C4'-P-C4' energy: -95.436 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -122.068 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1492.253503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.253503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.557388 (E_RNA) where: Base-Base interactions energy: -1006.359 where: short stacking energy: -431.388 Base-Backbone interact. energy: -2.048 local terms energy: -485.150823 where: bonds (distance) C4'-P energy: -91.840 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -106.743 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -130.734 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1500.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.800496 (E_RNA) where: Base-Base interactions energy: -1046.743 where: short stacking energy: -473.355 Base-Backbone interact. energy: -0.548 local terms energy: -454.509643 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -96.929 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -137.081 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1338.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.367096 (E_RNA) where: Base-Base interactions energy: -904.190 where: short stacking energy: -384.796 Base-Backbone interact. energy: 1.817 local terms energy: -436.993799 where: bonds (distance) C4'-P energy: -84.077 bonds (distance) P-C4' energy: -87.005 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -67.260 tors. eta vs tors. theta energy: -111.156 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1268.919030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.919030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.005527 (E_RNA) where: Base-Base interactions energy: -854.482 where: short stacking energy: -362.775 Base-Backbone interact. energy: -2.413 local terms energy: -414.110170 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -90.596 flat angles P-C4'-P energy: -70.125 tors. eta vs tors. theta energy: -107.308 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1216.510018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.510018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.493678 (E_RNA) where: Base-Base interactions energy: -851.876 where: short stacking energy: -356.301 Base-Backbone interact. energy: 0.748 local terms energy: -367.366049 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -88.466 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1165.665960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.655061 (E_RNA) where: Base-Base interactions energy: -808.045 where: short stacking energy: -325.471 Base-Backbone interact. energy: 0.089 local terms energy: -358.699043 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -86.850 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1148.290376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.290376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.921677 (E_RNA) where: Base-Base interactions energy: -802.642 where: short stacking energy: -331.678 Base-Backbone interact. energy: -0.996 local terms energy: -348.283719 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1098.626717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.626717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.326941 (E_RNA) where: Base-Base interactions energy: -747.503 where: short stacking energy: -328.199 Base-Backbone interact. energy: 1.055 local terms energy: -353.879562 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1554.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.957489 (E_RNA) where: Base-Base interactions energy: -1076.444 where: short stacking energy: -472.518 Base-Backbone interact. energy: -3.292 local terms energy: -476.221288 where: bonds (distance) C4'-P energy: -95.246 bonds (distance) P-C4' energy: -79.623 flat angles C4'-P-C4' energy: -96.053 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -133.269 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1501.054687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.054687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.911849 (E_RNA) where: Base-Base interactions energy: -1037.685 where: short stacking energy: -450.568 Base-Backbone interact. energy: -2.968 local terms energy: -463.258561 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -77.714 flat angles C4'-P-C4' energy: -97.431 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -131.835 Dist. restrs. and SS energy: 2.857 (S_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: 323 Temperature: 1.000000 Total energy: -1511.308958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.308958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.230511 (E_RNA) where: Base-Base interactions energy: -1032.682 where: short stacking energy: -426.809 Base-Backbone interact. energy: -1.304 local terms energy: -478.243958 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -97.141 flat angles C4'-P-C4' energy: -107.033 flat angles P-C4'-P energy: -65.471 tors. eta vs tors. theta energy: -116.870 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1496.145193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.145193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.157317 (E_RNA) where: Base-Base interactions energy: -1038.062 where: short stacking energy: -448.702 Base-Backbone interact. energy: -1.859 local terms energy: -458.235913 where: bonds (distance) C4'-P energy: -74.055 bonds (distance) P-C4' energy: -88.254 flat angles C4'-P-C4' energy: -95.192 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -132.774 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1366.075179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.075179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.285423 (E_RNA) where: Base-Base interactions energy: -911.845 where: short stacking energy: -389.685 Base-Backbone interact. energy: -1.528 local terms energy: -453.911907 where: bonds (distance) C4'-P energy: -91.277 bonds (distance) P-C4' energy: -86.228 flat angles C4'-P-C4' energy: -99.920 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -111.658 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1299.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.983979 (E_RNA) where: Base-Base interactions energy: -894.335 where: short stacking energy: -381.123 Base-Backbone interact. energy: -2.107 local terms energy: -404.542011 where: bonds (distance) C4'-P energy: -85.704 bonds (distance) P-C4' energy: -81.335 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -91.841 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1260.613546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.613546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.299846 (E_RNA) where: Base-Base interactions energy: -853.581 where: short stacking energy: -368.870 Base-Backbone interact. energy: -0.846 local terms energy: -407.872766 where: bonds (distance) C4'-P energy: -83.229 bonds (distance) P-C4' energy: -81.369 flat angles C4'-P-C4' energy: -87.052 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1193.407996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.407996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.936911 (E_RNA) where: Base-Base interactions energy: -848.688 where: short stacking energy: -346.417 Base-Backbone interact. energy: -1.585 local terms energy: -344.664187 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1138.206518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.206518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.462380 (E_RNA) where: Base-Base interactions energy: -794.963 where: short stacking energy: -327.736 Base-Backbone interact. energy: -0.144 local terms energy: -345.355367 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -80.075 flat angles C4'-P-C4' energy: -89.252 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1059.356546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.356546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.895327 (E_RNA) where: Base-Base interactions energy: -731.387 where: short stacking energy: -295.360 Base-Backbone interact. energy: -2.150 local terms energy: -329.358608 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -71.506 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1572.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.914061 (E_RNA) where: Base-Base interactions energy: -1085.601 where: short stacking energy: -461.582 Base-Backbone interact. energy: -4.498 local terms energy: -484.815393 where: bonds (distance) C4'-P energy: -88.002 bonds (distance) P-C4' energy: -85.539 flat angles C4'-P-C4' energy: -101.765 flat angles P-C4'-P energy: -73.033 tors. eta vs tors. theta energy: -136.476 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1504.423850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.423850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.417983 (E_RNA) where: Base-Base interactions energy: -1026.188 where: short stacking energy: -442.595 Base-Backbone interact. energy: -0.899 local terms energy: -478.331437 where: bonds (distance) C4'-P energy: -75.847 bonds (distance) P-C4' energy: -100.108 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -135.650 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1539.917510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.917510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.029223 (E_RNA) where: Base-Base interactions energy: -1096.620 where: short stacking energy: -478.796 Base-Backbone interact. energy: -3.176 local terms energy: -441.232320 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -75.275 flat angles C4'-P-C4' energy: -101.134 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -139.212 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1477.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.803327 (E_RNA) where: Base-Base interactions energy: -1012.513 where: short stacking energy: -432.613 Base-Backbone interact. energy: -2.318 local terms energy: -462.972551 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -93.386 flat angles P-C4'-P energy: -68.300 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1331.330531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.330531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.455579 (E_RNA) where: Base-Base interactions energy: -918.500 where: short stacking energy: -397.812 Base-Backbone interact. energy: -0.902 local terms energy: -413.053278 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -89.017 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -114.803 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1253.410420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.410420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.043315 (E_RNA) where: Base-Base interactions energy: -846.509 where: short stacking energy: -361.791 Base-Backbone interact. energy: -3.118 local terms energy: -404.416235 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1225.905627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.905627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.662462 (E_RNA) where: Base-Base interactions energy: -833.296 where: short stacking energy: -366.538 Base-Backbone interact. energy: -0.013 local terms energy: -393.353315 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -94.751 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -59.614 tors. eta vs tors. theta energy: -82.737 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1191.135539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.135539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.793334 (E_RNA) where: Base-Base interactions energy: -823.780 where: short stacking energy: -357.392 Base-Backbone interact. energy: -1.156 local terms energy: -367.857153 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1123.431440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.431440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.329915 (E_RNA) where: Base-Base interactions energy: -781.310 where: short stacking energy: -315.771 Base-Backbone interact. energy: -2.173 local terms energy: -342.846394 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -76.417 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1047.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.269612 (E_RNA) where: Base-Base interactions energy: -696.551 where: short stacking energy: -272.331 Base-Backbone interact. energy: 0.142 local terms energy: -354.860726 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -81.884 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1593.306980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.306980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.219315 (E_RNA) where: Base-Base interactions energy: -1099.557 where: short stacking energy: -483.743 Base-Backbone interact. energy: 3.778 local terms energy: -499.440846 where: bonds (distance) C4'-P energy: -93.527 bonds (distance) P-C4' energy: -92.817 flat angles C4'-P-C4' energy: -100.529 flat angles P-C4'-P energy: -77.516 tors. eta vs tors. theta energy: -135.052 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1584.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.344214 (E_RNA) where: Base-Base interactions energy: -1078.877 where: short stacking energy: -467.812 Base-Backbone interact. energy: -1.798 local terms energy: -504.668680 where: bonds (distance) C4'-P energy: -101.582 bonds (distance) P-C4' energy: -98.284 flat angles C4'-P-C4' energy: -101.299 flat angles P-C4'-P energy: -62.581 tors. eta vs tors. theta energy: -140.923 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1480.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.980802 (E_RNA) where: Base-Base interactions energy: -1020.421 where: short stacking energy: -448.338 Base-Backbone interact. energy: -2.308 local terms energy: -458.252098 where: bonds (distance) C4'-P energy: -88.805 bonds (distance) P-C4' energy: -87.145 flat angles C4'-P-C4' energy: -94.683 flat angles P-C4'-P energy: -60.744 tors. eta vs tors. theta energy: -126.875 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1456.582826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.582826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.546389 (E_RNA) where: Base-Base interactions energy: -1007.232 where: short stacking energy: -419.371 Base-Backbone interact. energy: -2.257 local terms energy: -449.057458 where: bonds (distance) C4'-P energy: -82.922 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -111.106 flat angles P-C4'-P energy: -66.178 tors. eta vs tors. theta energy: -120.523 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1369.907027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.907027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.531512 (E_RNA) where: Base-Base interactions energy: -926.782 where: short stacking energy: -408.636 Base-Backbone interact. energy: -2.080 local terms energy: -442.669336 where: bonds (distance) C4'-P energy: -83.185 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -86.006 flat angles P-C4'-P energy: -70.173 tors. eta vs tors. theta energy: -124.606 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1275.081359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.081359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.865783 (E_RNA) where: Base-Base interactions energy: -867.955 where: short stacking energy: -361.329 Base-Backbone interact. energy: -0.652 local terms energy: -408.258625 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -89.619 flat angles C4'-P-C4' energy: -94.273 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1279.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.462081 (E_RNA) where: Base-Base interactions energy: -871.353 where: short stacking energy: -361.177 Base-Backbone interact. energy: 0.909 local terms energy: -412.018408 where: bonds (distance) C4'-P energy: -79.165 bonds (distance) P-C4' energy: -84.314 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -64.878 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1210.451733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.451733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.456877 (E_RNA) where: Base-Base interactions energy: -828.300 where: short stacking energy: -355.090 Base-Backbone interact. energy: 1.764 local terms energy: -385.920908 where: bonds (distance) C4'-P energy: -79.907 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -97.922 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1138.570548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.570548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.583725 (E_RNA) where: Base-Base interactions energy: -798.634 where: short stacking energy: -350.476 Base-Backbone interact. energy: -1.842 local terms energy: -340.107502 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -75.375 flat angles C4'-P-C4' energy: -83.854 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1013.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.759145 (E_RNA) where: Base-Base interactions energy: -686.499 where: short stacking energy: -279.754 Base-Backbone interact. energy: -0.971 local terms energy: -328.289019 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -78.735 flat angles C4'-P-C4' energy: -83.069 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 2.420 (S_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: 326 Temperature: 0.900000 Total energy: -1616.963882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.963882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.631599 (E_RNA) where: Base-Base interactions energy: -1114.841 where: short stacking energy: -490.904 Base-Backbone interact. energy: -1.672 local terms energy: -501.118260 where: bonds (distance) C4'-P energy: -81.459 bonds (distance) P-C4' energy: -95.689 flat angles C4'-P-C4' energy: -113.112 flat angles P-C4'-P energy: -72.566 tors. eta vs tors. theta energy: -138.293 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1558.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.294139 (E_RNA) where: Base-Base interactions energy: -1079.455 where: short stacking energy: -461.433 Base-Backbone interact. energy: -0.219 local terms energy: -480.620582 where: bonds (distance) C4'-P energy: -92.276 bonds (distance) P-C4' energy: -78.265 flat angles C4'-P-C4' energy: -101.591 flat angles P-C4'-P energy: -73.729 tors. eta vs tors. theta energy: -134.759 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1480.321573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.321573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.922672 (E_RNA) where: Base-Base interactions energy: -1027.749 where: short stacking energy: -465.665 Base-Backbone interact. energy: -2.708 local terms energy: -451.465893 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -90.277 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -133.583 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1420.993742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.993742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.452783 (E_RNA) where: Base-Base interactions energy: -983.163 where: short stacking energy: -402.087 Base-Backbone interact. energy: -3.475 local terms energy: -435.814836 where: bonds (distance) C4'-P energy: -74.031 bonds (distance) P-C4' energy: -93.612 flat angles C4'-P-C4' energy: -93.710 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -110.016 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1340.417442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.417442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.072742 (E_RNA) where: Base-Base interactions energy: -926.490 where: short stacking energy: -410.556 Base-Backbone interact. energy: 1.638 local terms energy: -417.220695 where: bonds (distance) C4'-P energy: -80.756 bonds (distance) P-C4' energy: -82.995 flat angles C4'-P-C4' energy: -94.699 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -100.289 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1289.621336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.621336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.187302 (E_RNA) where: Base-Base interactions energy: -861.195 where: short stacking energy: -370.648 Base-Backbone interact. energy: -1.874 local terms energy: -428.119115 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -81.274 flat angles C4'-P-C4' energy: -97.376 flat angles P-C4'-P energy: -70.997 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1275.672386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.672386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.952388 (E_RNA) where: Base-Base interactions energy: -881.865 where: short stacking energy: -375.219 Base-Backbone interact. energy: -1.315 local terms energy: -393.772210 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -77.533 flat angles C4'-P-C4' energy: -104.521 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -102.775 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1193.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.796051 (E_RNA) where: Base-Base interactions energy: -813.865 where: short stacking energy: -336.103 Base-Backbone interact. energy: -0.760 local terms energy: -380.171407 where: bonds (distance) C4'-P energy: -73.313 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -77.690 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1107.253918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.097135 (E_RNA) where: Base-Base interactions energy: -760.984 where: short stacking energy: -346.739 Base-Backbone interact. energy: -2.761 local terms energy: -345.352079 where: bonds (distance) C4'-P energy: -77.456 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -994.273093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.273093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.651444 (E_RNA) where: Base-Base interactions energy: -702.323 where: short stacking energy: -287.378 Base-Backbone interact. energy: 2.860 local terms energy: -301.187573 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1601.044231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.044231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.911990 (E_RNA) where: Base-Base interactions energy: -1109.419 where: short stacking energy: -482.768 Base-Backbone interact. energy: -2.041 local terms energy: -490.452589 where: bonds (distance) C4'-P energy: -94.903 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -99.275 flat angles P-C4'-P energy: -71.918 tors. eta vs tors. theta energy: -141.473 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1541.763226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.763226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.781135 (E_RNA) where: Base-Base interactions energy: -1077.984 where: short stacking energy: -428.538 Base-Backbone interact. energy: -2.240 local terms energy: -462.556406 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -88.701 flat angles C4'-P-C4' energy: -97.734 flat angles P-C4'-P energy: -60.611 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1490.471433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.471433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.961501 (E_RNA) where: Base-Base interactions energy: -1020.721 where: short stacking energy: -443.306 Base-Backbone interact. energy: -2.287 local terms energy: -468.953040 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -95.440 flat angles C4'-P-C4' energy: -90.006 flat angles P-C4'-P energy: -69.916 tors. eta vs tors. theta energy: -124.837 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1422.185799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.185799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.276220 (E_RNA) where: Base-Base interactions energy: -995.978 where: short stacking energy: -418.232 Base-Backbone interact. energy: 1.324 local terms energy: -428.621569 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -81.266 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -72.647 tors. eta vs tors. theta energy: -115.210 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1322.053986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.053986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.774968 (E_RNA) where: Base-Base interactions energy: -910.853 where: short stacking energy: -394.706 Base-Backbone interact. energy: -2.532 local terms energy: -410.389574 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -103.366 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1306.780006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.780006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.641364 (E_RNA) where: Base-Base interactions energy: -893.559 where: short stacking energy: -397.300 Base-Backbone interact. energy: 1.519 local terms energy: -415.601406 where: bonds (distance) C4'-P energy: -73.767 bonds (distance) P-C4' energy: -75.139 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -66.162 tors. eta vs tors. theta energy: -111.737 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1264.672760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.672760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.202667 (E_RNA) where: Base-Base interactions energy: -870.568 where: short stacking energy: -364.429 Base-Backbone interact. energy: -2.431 local terms energy: -395.203198 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -86.463 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -109.777 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1191.302002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.302002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.231180 (E_RNA) where: Base-Base interactions energy: -806.704 where: short stacking energy: -341.608 Base-Backbone interact. energy: -0.674 local terms energy: -386.853283 where: bonds (distance) C4'-P energy: -79.178 bonds (distance) P-C4' energy: -90.168 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1117.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.245315 (E_RNA) where: Base-Base interactions energy: -751.130 where: short stacking energy: -322.482 Base-Backbone interact. energy: -0.925 local terms energy: -368.190823 where: bonds (distance) C4'-P energy: -78.154 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -80.657 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1046.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.128935 (E_RNA) where: Base-Base interactions energy: -723.101 where: short stacking energy: -294.842 Base-Backbone interact. energy: 0.580 local terms energy: -325.607630 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -79.103 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1583.730835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.730835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.626815 (E_RNA) where: Base-Base interactions energy: -1106.421 where: short stacking energy: -471.014 Base-Backbone interact. energy: -1.652 local terms energy: -477.552922 where: bonds (distance) C4'-P energy: -83.519 bonds (distance) P-C4' energy: -94.458 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -68.814 tors. eta vs tors. theta energy: -127.510 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1555.276457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.276457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.722566 (E_RNA) where: Base-Base interactions energy: -1087.733 where: short stacking energy: -466.647 Base-Backbone interact. energy: -1.095 local terms energy: -467.895013 where: bonds (distance) C4'-P energy: -82.769 bonds (distance) P-C4' energy: -89.435 flat angles C4'-P-C4' energy: -103.649 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -132.101 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1473.042980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.042980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.814454 (E_RNA) where: Base-Base interactions energy: -997.602 where: short stacking energy: -442.384 Base-Backbone interact. energy: -0.532 local terms energy: -476.680674 where: bonds (distance) C4'-P energy: -89.140 bonds (distance) P-C4' energy: -89.555 flat angles C4'-P-C4' energy: -103.309 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -132.718 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1438.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.593744 (E_RNA) where: Base-Base interactions energy: -1016.448 where: short stacking energy: -409.076 Base-Backbone interact. energy: -2.365 local terms energy: -420.780576 where: bonds (distance) C4'-P energy: -79.092 bonds (distance) P-C4' energy: -78.438 flat angles C4'-P-C4' energy: -91.494 flat angles P-C4'-P energy: -64.395 tors. eta vs tors. theta energy: -107.362 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1328.174962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.174962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.967641 (E_RNA) where: Base-Base interactions energy: -909.068 where: short stacking energy: -394.130 Base-Backbone interact. energy: -1.650 local terms energy: -419.249882 where: bonds (distance) C4'-P energy: -81.057 bonds (distance) P-C4' energy: -86.151 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -59.939 tors. eta vs tors. theta energy: -102.840 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1258.762966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.762966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.416972 (E_RNA) where: Base-Base interactions energy: -857.016 where: short stacking energy: -366.656 Base-Backbone interact. energy: 6.238 local terms energy: -409.638389 where: bonds (distance) C4'-P energy: -90.416 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -68.187 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1257.067029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.067029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.882403 (E_RNA) where: Base-Base interactions energy: -839.988 where: short stacking energy: -359.577 Base-Backbone interact. energy: -1.378 local terms energy: -417.516425 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -90.084 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -99.475 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1159.912394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.390975 (E_RNA) where: Base-Base interactions energy: -801.250 where: short stacking energy: -333.302 Base-Backbone interact. energy: -0.434 local terms energy: -358.706829 where: bonds (distance) C4'-P energy: -83.585 bonds (distance) P-C4' energy: -82.070 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1124.184113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.184113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.053377 (E_RNA) where: Base-Base interactions energy: -788.781 where: short stacking energy: -324.491 Base-Backbone interact. energy: 0.754 local terms energy: -338.026066 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1091.670258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.670258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.823393 (E_RNA) where: Base-Base interactions energy: -722.305 where: short stacking energy: -275.222 Base-Backbone interact. energy: 1.597 local terms energy: -372.115728 where: bonds (distance) C4'-P energy: -83.676 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1603.204426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.204426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.453523 (E_RNA) where: Base-Base interactions energy: -1113.518 where: short stacking energy: -490.971 Base-Backbone interact. energy: 2.790 local terms energy: -493.725168 where: bonds (distance) C4'-P energy: -96.032 bonds (distance) P-C4' energy: -82.198 flat angles C4'-P-C4' energy: -104.068 flat angles P-C4'-P energy: -72.324 tors. eta vs tors. theta energy: -139.103 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1536.849271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.849271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.104535 (E_RNA) where: Base-Base interactions energy: -1061.163 where: short stacking energy: -453.964 Base-Backbone interact. energy: -1.688 local terms energy: -475.254086 where: bonds (distance) C4'-P energy: -86.495 bonds (distance) P-C4' energy: -89.084 flat angles C4'-P-C4' energy: -101.062 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -131.337 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1444.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.106635 (E_RNA) where: Base-Base interactions energy: -998.626 where: short stacking energy: -452.477 Base-Backbone interact. energy: -2.465 local terms energy: -445.015629 where: bonds (distance) C4'-P energy: -83.961 bonds (distance) P-C4' energy: -86.308 flat angles C4'-P-C4' energy: -105.718 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -111.166 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1435.921927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.921927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.090539 (E_RNA) where: Base-Base interactions energy: -1010.428 where: short stacking energy: -403.745 Base-Backbone interact. energy: -1.844 local terms energy: -425.817831 where: bonds (distance) C4'-P energy: -88.667 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -92.701 flat angles P-C4'-P energy: -64.969 tors. eta vs tors. theta energy: -102.518 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1341.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.763573 (E_RNA) where: Base-Base interactions energy: -910.156 where: short stacking energy: -411.227 Base-Backbone interact. energy: -0.074 local terms energy: -432.533435 where: bonds (distance) C4'-P energy: -90.041 bonds (distance) P-C4' energy: -81.201 flat angles C4'-P-C4' energy: -88.868 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -105.166 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1259.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.211572 (E_RNA) where: Base-Base interactions energy: -836.700 where: short stacking energy: -370.053 Base-Backbone interact. energy: -0.097 local terms energy: -424.415339 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -90.613 flat angles C4'-P-C4' energy: -108.847 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -96.925 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1227.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.597868 (E_RNA) where: Base-Base interactions energy: -834.438 where: short stacking energy: -345.758 Base-Backbone interact. energy: 2.203 local terms energy: -395.363451 where: bonds (distance) C4'-P energy: -82.742 bonds (distance) P-C4' energy: -81.985 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -83.083 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1221.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.568599 (E_RNA) where: Base-Base interactions energy: -836.186 where: short stacking energy: -364.041 Base-Backbone interact. energy: -1.557 local terms energy: -386.825206 where: bonds (distance) C4'-P energy: -87.968 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -94.470 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1172.884082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.884082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.687615 (E_RNA) where: Base-Base interactions energy: -795.239 where: short stacking energy: -355.678 Base-Backbone interact. energy: 0.392 local terms energy: -380.840871 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -81.493 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -111.224 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1085.129280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.129280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.576214 (E_RNA) where: Base-Base interactions energy: -729.090 where: short stacking energy: -311.708 Base-Backbone interact. energy: 1.664 local terms energy: -359.150056 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -88.076 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1598.818840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.818840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.045313 (E_RNA) where: Base-Base interactions energy: -1097.684 where: short stacking energy: -480.191 Base-Backbone interact. energy: -1.493 local terms energy: -500.868933 where: bonds (distance) C4'-P energy: -90.072 bonds (distance) P-C4' energy: -101.800 flat angles C4'-P-C4' energy: -107.326 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -138.631 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1535.168092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.168092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.495789 (E_RNA) where: Base-Base interactions energy: -1077.249 where: short stacking energy: -459.327 Base-Backbone interact. energy: -2.047 local terms energy: -457.199839 where: bonds (distance) C4'-P energy: -87.173 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -130.191 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1476.474066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.474066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.312101 (E_RNA) where: Base-Base interactions energy: -997.395 where: short stacking energy: -441.514 Base-Backbone interact. energy: -2.481 local terms energy: -477.436190 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -94.114 flat angles C4'-P-C4' energy: -103.169 flat angles P-C4'-P energy: -71.687 tors. eta vs tors. theta energy: -127.540 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1418.314373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.314373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.749349 (E_RNA) where: Base-Base interactions energy: -971.277 where: short stacking energy: -380.817 Base-Backbone interact. energy: -3.650 local terms energy: -445.821919 where: bonds (distance) C4'-P energy: -80.955 bonds (distance) P-C4' energy: -89.075 flat angles C4'-P-C4' energy: -112.054 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -102.838 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1320.491403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.491403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.567888 (E_RNA) where: Base-Base interactions energy: -887.298 where: short stacking energy: -372.598 Base-Backbone interact. energy: -0.629 local terms energy: -433.640704 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -80.896 flat angles C4'-P-C4' energy: -95.473 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -99.963 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1274.986967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.986967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.925856 (E_RNA) where: Base-Base interactions energy: -870.436 where: short stacking energy: -384.765 Base-Backbone interact. energy: -1.239 local terms energy: -405.250401 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -75.370 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -108.859 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1247.404307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.404307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.474390 (E_RNA) where: Base-Base interactions energy: -847.117 where: short stacking energy: -366.841 Base-Backbone interact. energy: -0.977 local terms energy: -400.381076 where: bonds (distance) C4'-P energy: -77.866 bonds (distance) P-C4' energy: -73.753 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -95.859 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1159.421214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.421214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.510692 (E_RNA) where: Base-Base interactions energy: -822.352 where: short stacking energy: -350.997 Base-Backbone interact. energy: -1.425 local terms energy: -337.733644 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -82.572 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1180.917795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.917795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.267794 (E_RNA) where: Base-Base interactions energy: -807.525 where: short stacking energy: -336.505 Base-Backbone interact. energy: -0.030 local terms energy: -374.713321 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1133.744675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.744675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.105791 (E_RNA) where: Base-Base interactions energy: -787.705 where: short stacking energy: -322.930 Base-Backbone interact. energy: -0.992 local terms energy: -346.409592 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -79.951 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1621.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.696062 (E_RNA) where: Base-Base interactions energy: -1127.660 where: short stacking energy: -493.986 Base-Backbone interact. energy: -2.586 local terms energy: -493.449930 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -96.079 flat angles C4'-P-C4' energy: -97.951 flat angles P-C4'-P energy: -75.514 tors. eta vs tors. theta energy: -138.861 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1554.314439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.314439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.899277 (E_RNA) where: Base-Base interactions energy: -1085.216 where: short stacking energy: -452.957 Base-Backbone interact. energy: -1.324 local terms energy: -468.358929 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -83.113 flat angles C4'-P-C4' energy: -99.390 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -130.399 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1450.910640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.182710 (E_RNA) where: Base-Base interactions energy: -987.663 where: short stacking energy: -436.920 Base-Backbone interact. energy: 2.808 local terms energy: -467.328424 where: bonds (distance) C4'-P energy: -79.430 bonds (distance) P-C4' energy: -92.174 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -68.007 tors. eta vs tors. theta energy: -130.272 Dist. restrs. and SS energy: 1.272 (S_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: 331 Temperature: 1.050000 Total energy: -1430.458248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.458248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.144254 (E_RNA) where: Base-Base interactions energy: -964.688 where: short stacking energy: -396.001 Base-Backbone interact. energy: -2.611 local terms energy: -464.845957 where: bonds (distance) C4'-P energy: -94.404 bonds (distance) P-C4' energy: -87.664 flat angles C4'-P-C4' energy: -99.523 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -110.243 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1315.276143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.276143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.789925 (E_RNA) where: Base-Base interactions energy: -900.396 where: short stacking energy: -368.341 Base-Backbone interact. energy: -0.467 local terms energy: -415.927499 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -86.561 flat angles C4'-P-C4' energy: -90.765 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -104.759 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1282.547121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.872090 (E_RNA) where: Base-Base interactions energy: -877.145 where: short stacking energy: -375.128 Base-Backbone interact. energy: -0.730 local terms energy: -406.996498 where: bonds (distance) C4'-P energy: -77.888 bonds (distance) P-C4' energy: -83.019 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -101.166 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1213.228382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.228382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.097942 (E_RNA) where: Base-Base interactions energy: -851.277 where: short stacking energy: -356.122 Base-Backbone interact. energy: -1.400 local terms energy: -361.420982 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -93.069 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1166.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.699726 (E_RNA) where: Base-Base interactions energy: -808.149 where: short stacking energy: -343.085 Base-Backbone interact. energy: -0.485 local terms energy: -361.065881 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1124.069992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.069992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.136737 (E_RNA) where: Base-Base interactions energy: -770.863 where: short stacking energy: -324.219 Base-Backbone interact. energy: -0.200 local terms energy: -355.074288 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -60.645 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1104.536199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.536199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.793496 (E_RNA) where: Base-Base interactions energy: -764.393 where: short stacking energy: -311.621 Base-Backbone interact. energy: -1.641 local terms energy: -341.759743 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -62.353 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1608.934991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.934991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.677519 (E_RNA) where: Base-Base interactions energy: -1126.130 where: short stacking energy: -492.873 Base-Backbone interact. energy: -2.966 local terms energy: -480.581138 where: bonds (distance) C4'-P energy: -100.454 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -97.126 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -129.554 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1546.701889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.701889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.487092 (E_RNA) where: Base-Base interactions energy: -1079.855 where: short stacking energy: -443.322 Base-Backbone interact. energy: -1.764 local terms energy: -466.867596 where: bonds (distance) C4'-P energy: -88.821 bonds (distance) P-C4' energy: -87.156 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -68.027 tors. eta vs tors. theta energy: -136.632 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1511.145398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.145398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.633308 (E_RNA) where: Base-Base interactions energy: -1038.247 where: short stacking energy: -436.412 Base-Backbone interact. energy: -0.786 local terms energy: -473.599860 where: bonds (distance) C4'-P energy: -90.784 bonds (distance) P-C4' energy: -94.749 flat angles C4'-P-C4' energy: -104.177 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -126.363 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1411.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.252778 (E_RNA) where: Base-Base interactions energy: -969.428 where: short stacking energy: -437.044 Base-Backbone interact. energy: 0.519 local terms energy: -444.343180 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -83.147 flat angles C4'-P-C4' energy: -99.650 flat angles P-C4'-P energy: -70.307 tors. eta vs tors. theta energy: -125.760 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1344.357750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.357750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.418409 (E_RNA) where: Base-Base interactions energy: -912.552 where: short stacking energy: -394.711 Base-Backbone interact. energy: -0.844 local terms energy: -432.021778 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -101.597 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -115.791 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1305.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.680365 (E_RNA) where: Base-Base interactions energy: -894.620 where: short stacking energy: -408.952 Base-Backbone interact. energy: -0.793 local terms energy: -411.267182 where: bonds (distance) C4'-P energy: -68.457 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -91.474 flat angles P-C4'-P energy: -64.138 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1197.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.688841 (E_RNA) where: Base-Base interactions energy: -806.927 where: short stacking energy: -345.705 Base-Backbone interact. energy: 3.229 local terms energy: -394.991266 where: bonds (distance) C4'-P energy: -89.319 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: 1.688 (S_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: 332 Temperature: 1.250000 Total energy: -1182.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.888822 (E_RNA) where: Base-Base interactions energy: -831.109 where: short stacking energy: -345.150 Base-Backbone interact. energy: -2.471 local terms energy: -350.309311 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1104.520567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.520567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.704191 (E_RNA) where: Base-Base interactions energy: -755.820 where: short stacking energy: -303.207 Base-Backbone interact. energy: -1.206 local terms energy: -350.678277 where: bonds (distance) C4'-P energy: -84.540 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1070.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.439265 (E_RNA) where: Base-Base interactions energy: -735.626 where: short stacking energy: -306.552 Base-Backbone interact. energy: 2.531 local terms energy: -341.344879 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -82.028 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1621.017054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.017054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.822310 (E_RNA) where: Base-Base interactions energy: -1117.117 where: short stacking energy: -475.942 Base-Backbone interact. energy: -2.288 local terms energy: -503.416689 where: bonds (distance) C4'-P energy: -97.767 bonds (distance) P-C4' energy: -86.204 flat angles C4'-P-C4' energy: -109.287 flat angles P-C4'-P energy: -68.401 tors. eta vs tors. theta energy: -141.758 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1552.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.755772 (E_RNA) where: Base-Base interactions energy: -1071.896 where: short stacking energy: -450.021 Base-Backbone interact. energy: -1.930 local terms energy: -479.929735 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -110.846 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -131.074 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1496.880817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.759728 (E_RNA) where: Base-Base interactions energy: -1031.950 where: short stacking energy: -436.105 Base-Backbone interact. energy: 0.148 local terms energy: -465.958239 where: bonds (distance) C4'-P energy: -83.913 bonds (distance) P-C4' energy: -93.268 flat angles C4'-P-C4' energy: -105.322 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -128.220 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1431.628077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.628077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.005313 (E_RNA) where: Base-Base interactions energy: -959.632 where: short stacking energy: -426.439 Base-Backbone interact. energy: -1.570 local terms energy: -471.803100 where: bonds (distance) C4'-P energy: -88.789 bonds (distance) P-C4' energy: -100.854 flat angles C4'-P-C4' energy: -95.755 flat angles P-C4'-P energy: -65.885 tors. eta vs tors. theta energy: -120.520 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1333.880408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.880408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.944262 (E_RNA) where: Base-Base interactions energy: -931.944 where: short stacking energy: -401.463 Base-Backbone interact. energy: -0.136 local terms energy: -403.864185 where: bonds (distance) C4'-P energy: -87.327 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -90.111 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -99.545 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1224.948780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.948780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.296755 (E_RNA) where: Base-Base interactions energy: -830.950 where: short stacking energy: -361.267 Base-Backbone interact. energy: -0.228 local terms energy: -398.119064 where: bonds (distance) C4'-P energy: -77.864 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -90.205 flat angles P-C4'-P energy: -67.863 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1237.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.038060 (E_RNA) where: Base-Base interactions energy: -833.309 where: short stacking energy: -362.396 Base-Backbone interact. energy: -0.031 local terms energy: -405.698994 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -99.043 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -96.036 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1160.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.999802 (E_RNA) where: Base-Base interactions energy: -802.486 where: short stacking energy: -326.169 Base-Backbone interact. energy: -0.675 local terms energy: -357.838835 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -73.573 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1111.480212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.480212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.025060 (E_RNA) where: Base-Base interactions energy: -740.816 where: short stacking energy: -303.807 Base-Backbone interact. energy: -1.764 local terms energy: -371.445091 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -88.581 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1108.196902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.196902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.458255 (E_RNA) where: Base-Base interactions energy: -758.018 where: short stacking energy: -308.277 Base-Backbone interact. energy: 3.040 local terms energy: -354.480481 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1592.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.890643 (E_RNA) where: Base-Base interactions energy: -1091.337 where: short stacking energy: -485.403 Base-Backbone interact. energy: -0.641 local terms energy: -501.912971 where: bonds (distance) C4'-P energy: -87.602 bonds (distance) P-C4' energy: -93.815 flat angles C4'-P-C4' energy: -107.427 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -136.030 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1558.401727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.401727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.564125 (E_RNA) where: Base-Base interactions energy: -1072.980 where: short stacking energy: -454.038 Base-Backbone interact. energy: -2.750 local terms energy: -483.834531 where: bonds (distance) C4'-P energy: -86.997 bonds (distance) P-C4' energy: -94.457 flat angles C4'-P-C4' energy: -102.038 flat angles P-C4'-P energy: -65.360 tors. eta vs tors. theta energy: -134.982 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1457.848687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.848687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.683268 (E_RNA) where: Base-Base interactions energy: -1006.740 where: short stacking energy: -422.603 Base-Backbone interact. energy: -3.483 local terms energy: -448.460263 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -103.656 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -115.345 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1428.721493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.721493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.587192 (E_RNA) where: Base-Base interactions energy: -965.825 where: short stacking energy: -422.660 Base-Backbone interact. energy: -1.231 local terms energy: -462.532057 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -96.071 flat angles C4'-P-C4' energy: -90.590 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -129.316 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1342.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.974780 (E_RNA) where: Base-Base interactions energy: -929.044 where: short stacking energy: -395.646 Base-Backbone interact. energy: -0.286 local terms energy: -414.645001 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -88.440 flat angles C4'-P-C4' energy: -84.899 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1258.909426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.909426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.841689 (E_RNA) where: Base-Base interactions energy: -850.884 where: short stacking energy: -382.742 Base-Backbone interact. energy: -0.766 local terms energy: -408.191292 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -94.258 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1228.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.315589 (E_RNA) where: Base-Base interactions energy: -840.086 where: short stacking energy: -362.770 Base-Backbone interact. energy: -2.153 local terms energy: -388.076923 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -95.373 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1167.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.339576 (E_RNA) where: Base-Base interactions energy: -793.975 where: short stacking energy: -335.817 Base-Backbone interact. energy: 0.163 local terms energy: -375.527524 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -91.860 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1158.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.709291 (E_RNA) where: Base-Base interactions energy: -780.528 where: short stacking energy: -338.215 Base-Backbone interact. energy: -1.963 local terms energy: -377.218468 where: bonds (distance) C4'-P energy: -77.541 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -85.326 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -84.746 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1063.265374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.265374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.191871 (E_RNA) where: Base-Base interactions energy: -742.255 where: short stacking energy: -307.567 Base-Backbone interact. energy: -1.426 local terms energy: -323.510946 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1614.656888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.656888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.847251 (E_RNA) where: Base-Base interactions energy: -1095.444 where: short stacking energy: -460.395 Base-Backbone interact. energy: -3.610 local terms energy: -516.792842 where: bonds (distance) C4'-P energy: -95.835 bonds (distance) P-C4' energy: -100.880 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -74.493 tors. eta vs tors. theta energy: -134.489 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1560.085429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.288585 (E_RNA) where: Base-Base interactions energy: -1081.491 where: short stacking energy: -467.722 Base-Backbone interact. energy: -2.597 local terms energy: -477.200597 where: bonds (distance) C4'-P energy: -85.503 bonds (distance) P-C4' energy: -86.275 flat angles C4'-P-C4' energy: -99.963 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -134.940 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1468.052214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.052214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.550023 (E_RNA) where: Base-Base interactions energy: -1032.957 where: short stacking energy: -430.456 Base-Backbone interact. energy: 5.867 local terms energy: -443.459717 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -90.649 flat angles C4'-P-C4' energy: -87.682 flat angles P-C4'-P energy: -71.600 tors. eta vs tors. theta energy: -115.006 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1409.205583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.205583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.344835 (E_RNA) where: Base-Base interactions energy: -968.356 where: short stacking energy: -413.955 Base-Backbone interact. energy: -1.531 local terms energy: -440.457900 where: bonds (distance) C4'-P energy: -72.260 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -128.344 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1353.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.242160 (E_RNA) where: Base-Base interactions energy: -922.590 where: short stacking energy: -399.737 Base-Backbone interact. energy: -0.824 local terms energy: -430.828671 where: bonds (distance) C4'-P energy: -74.350 bonds (distance) P-C4' energy: -91.075 flat angles C4'-P-C4' energy: -94.272 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -109.820 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1252.593470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.593470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.736058 (E_RNA) where: Base-Base interactions energy: -873.857 where: short stacking energy: -382.542 Base-Backbone interact. energy: 1.463 local terms energy: -381.341792 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -85.013 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -97.078 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1224.942348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.942348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.014548 (E_RNA) where: Base-Base interactions energy: -836.236 where: short stacking energy: -371.414 Base-Backbone interact. energy: -0.365 local terms energy: -393.412977 where: bonds (distance) C4'-P energy: -85.947 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -100.910 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1178.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.681133 (E_RNA) where: Base-Base interactions energy: -809.042 where: short stacking energy: -336.635 Base-Backbone interact. energy: -0.989 local terms energy: -370.649654 where: bonds (distance) C4'-P energy: -73.740 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1171.745341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.745341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.242769 (E_RNA) where: Base-Base interactions energy: -788.052 where: short stacking energy: -339.479 Base-Backbone interact. energy: -0.719 local terms energy: -384.471448 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -84.506 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1062.595481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.595481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.806854 (E_RNA) where: Base-Base interactions energy: -717.138 where: short stacking energy: -297.598 Base-Backbone interact. energy: -0.651 local terms energy: -346.018678 where: bonds (distance) C4'-P energy: -92.791 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1592.196367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.196367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.504300 (E_RNA) where: Base-Base interactions energy: -1104.471 where: short stacking energy: -478.440 Base-Backbone interact. energy: -1.572 local terms energy: -487.460958 where: bonds (distance) C4'-P energy: -86.106 bonds (distance) P-C4' energy: -90.661 flat angles C4'-P-C4' energy: -98.851 flat angles P-C4'-P energy: -77.669 tors. eta vs tors. theta energy: -134.175 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1561.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.520305 (E_RNA) where: Base-Base interactions energy: -1086.314 where: short stacking energy: -467.974 Base-Backbone interact. energy: -1.400 local terms energy: -474.806407 where: bonds (distance) C4'-P energy: -86.591 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -134.218 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1485.581905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.581905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.541942 (E_RNA) where: Base-Base interactions energy: -1038.138 where: short stacking energy: -428.270 Base-Backbone interact. energy: -0.412 local terms energy: -448.992391 where: bonds (distance) C4'-P energy: -84.199 bonds (distance) P-C4' energy: -85.652 flat angles C4'-P-C4' energy: -99.852 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -123.652 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1394.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.766656 (E_RNA) where: Base-Base interactions energy: -949.996 where: short stacking energy: -431.982 Base-Backbone interact. energy: 0.211 local terms energy: -444.981525 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -76.730 flat angles C4'-P-C4' energy: -99.561 flat angles P-C4'-P energy: -66.750 tors. eta vs tors. theta energy: -129.047 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1334.999555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.999555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.082625 (E_RNA) where: Base-Base interactions energy: -912.378 where: short stacking energy: -399.270 Base-Backbone interact. energy: 1.444 local terms energy: -426.148273 where: bonds (distance) C4'-P energy: -87.114 bonds (distance) P-C4' energy: -89.183 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -54.303 tors. eta vs tors. theta energy: -113.324 Dist. restrs. and SS energy: 2.083 (S_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: 336 Temperature: 1.150000 Total energy: -1263.699942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.699942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.780241 (E_RNA) where: Base-Base interactions energy: -876.061 where: short stacking energy: -393.791 Base-Backbone interact. energy: -0.573 local terms energy: -389.145419 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -95.126 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1254.667795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.667795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.379129 (E_RNA) where: Base-Base interactions energy: -863.327 where: short stacking energy: -353.285 Base-Backbone interact. energy: -2.255 local terms energy: -390.797147 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1231.498540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.498540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.643142 (E_RNA) where: Base-Base interactions energy: -856.979 where: short stacking energy: -365.039 Base-Backbone interact. energy: -1.260 local terms energy: -374.404226 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -81.847 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1152.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.810516 (E_RNA) where: Base-Base interactions energy: -788.623 where: short stacking energy: -333.021 Base-Backbone interact. energy: 1.079 local terms energy: -366.266215 where: bonds (distance) C4'-P energy: -85.845 bonds (distance) P-C4' energy: -76.683 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1039.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.478403 (E_RNA) where: Base-Base interactions energy: -695.571 where: short stacking energy: -291.457 Base-Backbone interact. energy: -3.353 local terms energy: -342.554176 where: bonds (distance) C4'-P energy: -84.332 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -79.974 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1594.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.821186 (E_RNA) where: Base-Base interactions energy: -1101.850 where: short stacking energy: -464.167 Base-Backbone interact. energy: -2.661 local terms energy: -493.309501 where: bonds (distance) C4'-P energy: -87.479 bonds (distance) P-C4' energy: -93.768 flat angles C4'-P-C4' energy: -106.329 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -131.299 Dist. restrs. and SS energy: 3.371 (S_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: 337 Temperature: 0.950000 Total energy: -1523.815552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.815552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.009196 (E_RNA) where: Base-Base interactions energy: -1055.443 where: short stacking energy: -446.206 Base-Backbone interact. energy: -2.450 local terms energy: -467.116276 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -86.160 flat angles C4'-P-C4' energy: -97.585 flat angles P-C4'-P energy: -67.186 tors. eta vs tors. theta energy: -127.703 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1514.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.120418 (E_RNA) where: Base-Base interactions energy: -1058.007 where: short stacking energy: -450.706 Base-Backbone interact. energy: 0.418 local terms energy: -458.530940 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -89.590 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -76.861 tors. eta vs tors. theta energy: -122.522 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1437.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.059348 (E_RNA) where: Base-Base interactions energy: -970.854 where: short stacking energy: -417.527 Base-Backbone interact. energy: -1.293 local terms energy: -465.912502 where: bonds (distance) C4'-P energy: -86.499 bonds (distance) P-C4' energy: -89.047 flat angles C4'-P-C4' energy: -102.799 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -122.054 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1341.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.445249 (E_RNA) where: Base-Base interactions energy: -897.015 where: short stacking energy: -375.904 Base-Backbone interact. energy: -1.626 local terms energy: -444.804844 where: bonds (distance) C4'-P energy: -82.501 bonds (distance) P-C4' energy: -84.218 flat angles C4'-P-C4' energy: -98.895 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -114.227 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1251.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.144485 (E_RNA) where: Base-Base interactions energy: -854.302 where: short stacking energy: -373.607 Base-Backbone interact. energy: -1.120 local terms energy: -397.722434 where: bonds (distance) C4'-P energy: -74.602 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -96.347 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -97.921 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1210.172558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.172558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.616920 (E_RNA) where: Base-Base interactions energy: -795.393 where: short stacking energy: -345.347 Base-Backbone interact. energy: -0.903 local terms energy: -415.321181 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -86.439 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 1.444 (S_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: 337 Temperature: 1.250000 Total energy: -1205.935799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.377609 (E_RNA) where: Base-Base interactions energy: -833.864 where: short stacking energy: -362.388 Base-Backbone interact. energy: -2.104 local terms energy: -371.410028 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -84.697 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -92.187 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1152.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.160931 (E_RNA) where: Base-Base interactions energy: -789.197 where: short stacking energy: -330.431 Base-Backbone interact. energy: 2.924 local terms energy: -370.887676 where: bonds (distance) C4'-P energy: -83.060 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -85.829 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1057.965168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.965168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.960125 (E_RNA) where: Base-Base interactions energy: -730.284 where: short stacking energy: -299.773 Base-Backbone interact. energy: -1.088 local terms energy: -330.588012 where: bonds (distance) C4'-P energy: -75.107 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1599.999753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.999753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.829805 (E_RNA) where: Base-Base interactions energy: -1115.022 where: short stacking energy: -483.483 Base-Backbone interact. energy: -1.922 local terms energy: -483.885967 where: bonds (distance) C4'-P energy: -92.513 bonds (distance) P-C4' energy: -94.576 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -131.689 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1561.577351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.577351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.115501 (E_RNA) where: Base-Base interactions energy: -1091.839 where: short stacking energy: -481.849 Base-Backbone interact. energy: -2.043 local terms energy: -469.233423 where: bonds (distance) C4'-P energy: -84.130 bonds (distance) P-C4' energy: -81.628 flat angles C4'-P-C4' energy: -100.094 flat angles P-C4'-P energy: -68.813 tors. eta vs tors. theta energy: -134.568 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1518.660335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.660335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.492926 (E_RNA) where: Base-Base interactions energy: -1063.650 where: short stacking energy: -437.995 Base-Backbone interact. energy: -2.577 local terms energy: -453.265317 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -119.533 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1417.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.220865 (E_RNA) where: Base-Base interactions energy: -1003.935 where: short stacking energy: -412.746 Base-Backbone interact. energy: -0.402 local terms energy: -414.883840 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -123.910 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1358.659639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.659639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.044782 (E_RNA) where: Base-Base interactions energy: -927.097 where: short stacking energy: -407.877 Base-Backbone interact. energy: -0.453 local terms energy: -433.495461 where: bonds (distance) C4'-P energy: -81.624 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -96.440 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -119.134 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1285.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.232738 (E_RNA) where: Base-Base interactions energy: -874.211 where: short stacking energy: -378.410 Base-Backbone interact. energy: 4.430 local terms energy: -417.451397 where: bonds (distance) C4'-P energy: -93.803 bonds (distance) P-C4' energy: -88.665 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -98.396 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1224.557802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.098152 (E_RNA) where: Base-Base interactions energy: -826.591 where: short stacking energy: -354.259 Base-Backbone interact. energy: 4.887 local terms energy: -405.393288 where: bonds (distance) C4'-P energy: -84.467 bonds (distance) P-C4' energy: -76.879 flat angles C4'-P-C4' energy: -90.121 flat angles P-C4'-P energy: -65.502 tors. eta vs tors. theta energy: -88.425 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1159.898668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.898668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.631721 (E_RNA) where: Base-Base interactions energy: -780.651 where: short stacking energy: -326.980 Base-Backbone interact. energy: 0.654 local terms energy: -381.634589 where: bonds (distance) C4'-P energy: -79.151 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1147.446775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.446775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.963661 (E_RNA) where: Base-Base interactions energy: -790.817 where: short stacking energy: -331.735 Base-Backbone interact. energy: 1.440 local terms energy: -364.587000 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -92.228 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1103.835538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.835538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.770606 (E_RNA) where: Base-Base interactions energy: -793.140 where: short stacking energy: -326.702 Base-Backbone interact. energy: -1.240 local terms energy: -312.389799 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1627.233589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.233589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.817719 (E_RNA) where: Base-Base interactions energy: -1134.897 where: short stacking energy: -488.486 Base-Backbone interact. energy: 4.739 local terms energy: -497.659977 where: bonds (distance) C4'-P energy: -87.212 bonds (distance) P-C4' energy: -102.077 flat angles C4'-P-C4' energy: -101.987 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -138.854 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1575.644373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.644373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.149127 (E_RNA) where: Base-Base interactions energy: -1092.062 where: short stacking energy: -473.184 Base-Backbone interact. energy: 0.572 local terms energy: -484.659460 where: bonds (distance) C4'-P energy: -77.589 bonds (distance) P-C4' energy: -87.609 flat angles C4'-P-C4' energy: -108.675 flat angles P-C4'-P energy: -65.647 tors. eta vs tors. theta energy: -145.139 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1483.550205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.521655 (E_RNA) where: Base-Base interactions energy: -1021.679 where: short stacking energy: -435.108 Base-Backbone interact. energy: -4.966 local terms energy: -457.876978 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -80.045 flat angles C4'-P-C4' energy: -106.450 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -119.795 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1426.499152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.499152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.462174 (E_RNA) where: Base-Base interactions energy: -984.153 where: short stacking energy: -445.371 Base-Backbone interact. energy: -1.164 local terms energy: -443.145442 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -94.464 flat angles C4'-P-C4' energy: -100.414 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -120.018 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1310.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.198819 (E_RNA) where: Base-Base interactions energy: -890.656 where: short stacking energy: -399.966 Base-Backbone interact. energy: -1.598 local terms energy: -420.945143 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -103.872 flat angles C4'-P-C4' energy: -86.930 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -105.928 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1239.206847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.206847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.139004 (E_RNA) where: Base-Base interactions energy: -843.140 where: short stacking energy: -366.385 Base-Backbone interact. energy: -1.094 local terms energy: -395.904861 where: bonds (distance) C4'-P energy: -80.091 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -85.778 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -101.336 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1266.541561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.541561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.786825 (E_RNA) where: Base-Base interactions energy: -865.139 where: short stacking energy: -374.050 Base-Backbone interact. energy: -0.733 local terms energy: -401.914883 where: bonds (distance) C4'-P energy: -69.877 bonds (distance) P-C4' energy: -89.916 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -101.549 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1143.897560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.897560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.562553 (E_RNA) where: Base-Base interactions energy: -801.175 where: short stacking energy: -353.875 Base-Backbone interact. energy: 0.064 local terms energy: -344.451687 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1153.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.436034 (E_RNA) where: Base-Base interactions energy: -773.702 where: short stacking energy: -321.261 Base-Backbone interact. energy: 0.398 local terms energy: -382.131415 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -76.225 flat angles C4'-P-C4' energy: -92.316 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -83.310 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1113.685820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.685820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.986764 (E_RNA) where: Base-Base interactions energy: -787.798 where: short stacking energy: -314.390 Base-Backbone interact. energy: -0.542 local terms energy: -327.646695 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1630.002733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.002733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.102628 (E_RNA) where: Base-Base interactions energy: -1137.247 where: short stacking energy: -501.333 Base-Backbone interact. energy: 1.934 local terms energy: -495.788966 where: bonds (distance) C4'-P energy: -87.367 bonds (distance) P-C4' energy: -91.052 flat angles C4'-P-C4' energy: -107.639 flat angles P-C4'-P energy: -60.280 tors. eta vs tors. theta energy: -149.450 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1561.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.894883 (E_RNA) where: Base-Base interactions energy: -1074.191 where: short stacking energy: -479.516 Base-Backbone interact. energy: -0.301 local terms energy: -488.402717 where: bonds (distance) C4'-P energy: -90.353 bonds (distance) P-C4' energy: -91.697 flat angles C4'-P-C4' energy: -106.913 flat angles P-C4'-P energy: -61.017 tors. eta vs tors. theta energy: -138.423 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1460.205312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.205312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.160816 (E_RNA) where: Base-Base interactions energy: -1013.669 where: short stacking energy: -444.760 Base-Backbone interact. energy: 2.050 local terms energy: -450.541908 where: bonds (distance) C4'-P energy: -78.621 bonds (distance) P-C4' energy: -85.835 flat angles C4'-P-C4' energy: -93.255 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -126.023 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1432.007027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.007027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.489579 (E_RNA) where: Base-Base interactions energy: -991.625 where: short stacking energy: -413.187 Base-Backbone interact. energy: 0.361 local terms energy: -442.225935 where: bonds (distance) C4'-P energy: -87.101 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -92.259 flat angles P-C4'-P energy: -64.138 tors. eta vs tors. theta energy: -107.720 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1355.879724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.879724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.575652 (E_RNA) where: Base-Base interactions energy: -927.282 where: short stacking energy: -416.436 Base-Backbone interact. energy: -1.581 local terms energy: -430.712366 where: bonds (distance) C4'-P energy: -80.610 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -98.349 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -118.922 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1292.828866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.828866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.036421 (E_RNA) where: Base-Base interactions energy: -876.309 where: short stacking energy: -399.445 Base-Backbone interact. energy: -2.741 local terms energy: -415.986633 where: bonds (distance) C4'-P energy: -74.655 bonds (distance) P-C4' energy: -89.395 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -64.468 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1240.500282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.500282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.310435 (E_RNA) where: Base-Base interactions energy: -858.642 where: short stacking energy: -377.778 Base-Backbone interact. energy: -3.012 local terms energy: -381.656233 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -93.060 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -106.290 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1149.625867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.625867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.446337 (E_RNA) where: Base-Base interactions energy: -788.044 where: short stacking energy: -327.006 Base-Backbone interact. energy: -0.984 local terms energy: -362.418933 where: bonds (distance) C4'-P energy: -79.053 bonds (distance) P-C4' energy: -81.232 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. 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: -1140.589332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.589332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.277113 (E_RNA) where: Base-Base interactions energy: -796.802 where: short stacking energy: -337.231 Base-Backbone interact. energy: -1.365 local terms energy: -346.110030 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -87.619 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1076.357159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.357159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.909414 (E_RNA) where: Base-Base interactions energy: -736.465 where: short stacking energy: -313.880 Base-Backbone interact. energy: -0.644 local terms energy: -341.799945 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1613.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.430745 (E_RNA) where: Base-Base interactions energy: -1121.337 where: short stacking energy: -498.853 Base-Backbone interact. energy: -1.251 local terms energy: -491.843364 where: bonds (distance) C4'-P energy: -86.481 bonds (distance) P-C4' energy: -90.079 flat angles C4'-P-C4' energy: -97.878 flat angles P-C4'-P energy: -74.035 tors. eta vs tors. theta energy: -143.371 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1562.931965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.931965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.491914 (E_RNA) where: Base-Base interactions energy: -1053.284 where: short stacking energy: -460.394 Base-Backbone interact. energy: -3.939 local terms energy: -508.268905 where: bonds (distance) C4'-P energy: -93.142 bonds (distance) P-C4' energy: -96.936 flat angles C4'-P-C4' energy: -105.848 flat angles P-C4'-P energy: -65.081 tors. eta vs tors. theta energy: -147.262 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1466.806372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.806372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.072206 (E_RNA) where: Base-Base interactions energy: -982.235 where: short stacking energy: -428.474 Base-Backbone interact. energy: -0.288 local terms energy: -486.549692 where: bonds (distance) C4'-P energy: -86.631 bonds (distance) P-C4' energy: -97.610 flat angles C4'-P-C4' energy: -111.110 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -124.216 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1437.827430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.827430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.820048 (E_RNA) where: Base-Base interactions energy: -997.249 where: short stacking energy: -402.322 Base-Backbone interact. energy: 0.346 local terms energy: -443.917286 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -96.985 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -118.473 Dist. restrs. and SS energy: 2.993 (S_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: 341 Temperature: 1.100000 Total energy: -1332.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.361630 (E_RNA) where: Base-Base interactions energy: -912.329 where: short stacking energy: -400.247 Base-Backbone interact. energy: -1.241 local terms energy: -421.792192 where: bonds (distance) C4'-P energy: -90.421 bonds (distance) P-C4' energy: -85.863 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1329.849740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.849740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.141498 (E_RNA) where: Base-Base interactions energy: -902.603 where: short stacking energy: -385.858 Base-Backbone interact. energy: -1.555 local terms energy: -427.983967 where: bonds (distance) C4'-P energy: -83.849 bonds (distance) P-C4' energy: -73.456 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -124.207 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1227.519154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.519154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.081937 (E_RNA) where: Base-Base interactions energy: -858.949 where: short stacking energy: -352.462 Base-Backbone interact. energy: 1.165 local terms energy: -371.297532 where: bonds (distance) C4'-P energy: -68.772 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -91.695 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -96.427 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1158.901662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.901662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.440890 (E_RNA) where: Base-Base interactions energy: -787.106 where: short stacking energy: -323.750 Base-Backbone interact. energy: -0.447 local terms energy: -373.887983 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -81.661 flat angles P-C4'-P energy: -72.641 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1156.291992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.291992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.714766 (E_RNA) where: Base-Base interactions energy: -803.714 where: short stacking energy: -340.864 Base-Backbone interact. energy: 2.877 local terms energy: -356.877952 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1079.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.166110 (E_RNA) where: Base-Base interactions energy: -746.612 where: short stacking energy: -312.194 Base-Backbone interact. energy: 0.858 local terms energy: -337.412367 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1602.902537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.902537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.757170 (E_RNA) where: Base-Base interactions energy: -1116.653 where: short stacking energy: -485.656 Base-Backbone interact. energy: -0.039 local terms energy: -488.064854 where: bonds (distance) C4'-P energy: -82.176 bonds (distance) P-C4' energy: -93.902 flat angles C4'-P-C4' energy: -101.783 flat angles P-C4'-P energy: -70.126 tors. eta vs tors. theta energy: -140.078 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1564.539331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.539331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.684853 (E_RNA) where: Base-Base interactions energy: -1081.901 where: short stacking energy: -473.635 Base-Backbone interact. energy: -0.530 local terms energy: -484.253642 where: bonds (distance) C4'-P energy: -89.242 bonds (distance) P-C4' energy: -87.620 flat angles C4'-P-C4' energy: -103.512 flat angles P-C4'-P energy: -71.967 tors. eta vs tors. theta energy: -131.913 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1448.436814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.436814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.292491 (E_RNA) where: Base-Base interactions energy: -1014.174 where: short stacking energy: -443.348 Base-Backbone interact. energy: 1.446 local terms energy: -437.564993 where: bonds (distance) C4'-P energy: -91.894 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -97.488 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -118.865 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1471.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.622930 (E_RNA) where: Base-Base interactions energy: -1016.748 where: short stacking energy: -422.809 Base-Backbone interact. energy: -2.992 local terms energy: -452.882808 where: bonds (distance) C4'-P energy: -82.959 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -98.783 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -124.917 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1313.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.985326 (E_RNA) where: Base-Base interactions energy: -900.034 where: short stacking energy: -394.185 Base-Backbone interact. energy: -2.300 local terms energy: -412.652035 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -89.969 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -112.039 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1300.169981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.169981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.690767 (E_RNA) where: Base-Base interactions energy: -916.865 where: short stacking energy: -392.510 Base-Backbone interact. energy: -2.064 local terms energy: -382.761115 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -81.452 flat angles C4'-P-C4' energy: -77.354 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -99.668 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1264.644864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.698488 (E_RNA) where: Base-Base interactions energy: -858.235 where: short stacking energy: -380.489 Base-Backbone interact. energy: -1.668 local terms energy: -407.795725 where: bonds (distance) C4'-P energy: -75.105 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -96.768 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -107.961 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1171.970878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.970878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.839410 (E_RNA) where: Base-Base interactions energy: -787.408 where: short stacking energy: -337.727 Base-Backbone interact. energy: -0.452 local terms energy: -384.979139 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -84.878 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1098.581244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.581244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.847956 (E_RNA) where: Base-Base interactions energy: -755.845 where: short stacking energy: -338.872 Base-Backbone interact. energy: -1.194 local terms energy: -342.808374 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1075.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.027108 (E_RNA) where: Base-Base interactions energy: -740.571 where: short stacking energy: -312.396 Base-Backbone interact. energy: -3.366 local terms energy: -333.089740 where: bonds (distance) C4'-P energy: -68.807 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1608.019408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.019408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.412050 (E_RNA) where: Base-Base interactions energy: -1099.995 where: short stacking energy: -469.904 Base-Backbone interact. energy: 0.203 local terms energy: -508.620701 where: bonds (distance) C4'-P energy: -95.354 bonds (distance) P-C4' energy: -96.819 flat angles C4'-P-C4' energy: -104.048 flat angles P-C4'-P energy: -76.367 tors. eta vs tors. theta energy: -136.033 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1551.920242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.920242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.861308 (E_RNA) where: Base-Base interactions energy: -1085.025 where: short stacking energy: -471.846 Base-Backbone interact. energy: -0.097 local terms energy: -467.740070 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -99.478 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -134.547 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1458.906286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.906286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.721313 (E_RNA) where: Base-Base interactions energy: -985.816 where: short stacking energy: -430.555 Base-Backbone interact. energy: -0.661 local terms energy: -474.244945 where: bonds (distance) C4'-P energy: -98.531 bonds (distance) P-C4' energy: -77.426 flat angles C4'-P-C4' energy: -107.653 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -126.413 Dist. restrs. and SS energy: 1.815 (S_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: 343 Temperature: 1.050000 Total energy: -1440.441252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.441252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.665634 (E_RNA) where: Base-Base interactions energy: -1005.867 where: short stacking energy: -406.983 Base-Backbone interact. energy: -0.470 local terms energy: -434.329112 where: bonds (distance) C4'-P energy: -85.720 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -95.232 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -124.417 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1311.011328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.011328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.377011 (E_RNA) where: Base-Base interactions energy: -903.792 where: short stacking energy: -389.042 Base-Backbone interact. energy: -1.834 local terms energy: -405.750709 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -90.356 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1313.630481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.630481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.882789 (E_RNA) where: Base-Base interactions energy: -889.435 where: short stacking energy: -365.136 Base-Backbone interact. energy: -3.578 local terms energy: -423.869605 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -88.499 flat angles C4'-P-C4' energy: -87.321 flat angles P-C4'-P energy: -67.524 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1235.948158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.645920 (E_RNA) where: Base-Base interactions energy: -883.918 where: short stacking energy: -379.087 Base-Backbone interact. energy: 2.435 local terms energy: -356.162182 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -82.562 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1169.854220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.854220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.202038 (E_RNA) where: Base-Base interactions energy: -807.807 where: short stacking energy: -350.095 Base-Backbone interact. energy: 0.298 local terms energy: -364.692237 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -87.148 flat angles C4'-P-C4' energy: -87.355 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1142.708047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.708047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.260539 (E_RNA) where: Base-Base interactions energy: -765.593 where: short stacking energy: -310.124 Base-Backbone interact. energy: 0.289 local terms energy: -378.956267 where: bonds (distance) C4'-P energy: -77.813 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1058.884185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.884185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.776443 (E_RNA) where: Base-Base interactions energy: -720.676 where: short stacking energy: -288.684 Base-Backbone interact. energy: 4.216 local terms energy: -344.316823 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -86.330 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1630.657285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.657285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.554882 (E_RNA) where: Base-Base interactions energy: -1137.178 where: short stacking energy: -484.539 Base-Backbone interact. energy: -1.662 local terms energy: -493.714511 where: bonds (distance) C4'-P energy: -95.814 bonds (distance) P-C4' energy: -88.125 flat angles C4'-P-C4' energy: -98.642 flat angles P-C4'-P energy: -75.380 tors. eta vs tors. theta energy: -135.754 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1546.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.298535 (E_RNA) where: Base-Base interactions energy: -1060.906 where: short stacking energy: -452.554 Base-Backbone interact. energy: -1.597 local terms energy: -484.795424 where: bonds (distance) C4'-P energy: -96.783 bonds (distance) P-C4' energy: -92.791 flat angles C4'-P-C4' energy: -98.866 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -132.795 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1452.009269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.009269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.458355 (E_RNA) where: Base-Base interactions energy: -989.062 where: short stacking energy: -438.078 Base-Backbone interact. energy: -0.765 local terms energy: -463.630534 where: bonds (distance) C4'-P energy: -82.553 bonds (distance) P-C4' energy: -92.552 flat angles C4'-P-C4' energy: -100.564 flat angles P-C4'-P energy: -72.995 tors. eta vs tors. theta energy: -114.967 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1433.910057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.910057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.484355 (E_RNA) where: Base-Base interactions energy: -988.806 where: short stacking energy: -426.650 Base-Backbone interact. energy: -1.716 local terms energy: -444.962614 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -88.434 flat angles P-C4'-P energy: -65.816 tors. eta vs tors. theta energy: -124.244 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1334.914721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.914721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.300318 (E_RNA) where: Base-Base interactions energy: -924.424 where: short stacking energy: -401.002 Base-Backbone interact. energy: 3.480 local terms energy: -415.355828 where: bonds (distance) C4'-P energy: -80.946 bonds (distance) P-C4' energy: -76.832 flat angles C4'-P-C4' energy: -92.888 flat angles P-C4'-P energy: -56.467 tors. eta vs tors. theta energy: -108.222 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1305.196758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.196758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.276231 (E_RNA) where: Base-Base interactions energy: -893.167 where: short stacking energy: -382.734 Base-Backbone interact. energy: -0.314 local terms energy: -412.795733 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -93.161 flat angles P-C4'-P energy: -53.333 tors. eta vs tors. theta energy: -104.132 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1208.341628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.341628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.979285 (E_RNA) where: Base-Base interactions energy: -818.007 where: short stacking energy: -360.379 Base-Backbone interact. energy: 2.764 local terms energy: -394.736368 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -84.253 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1179.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.647517 (E_RNA) where: Base-Base interactions energy: -797.114 where: short stacking energy: -354.445 Base-Backbone interact. energy: 0.417 local terms energy: -386.951095 where: bonds (distance) C4'-P energy: -87.656 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1141.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.171194 (E_RNA) where: Base-Base interactions energy: -771.429 where: short stacking energy: -338.791 Base-Backbone interact. energy: 0.349 local terms energy: -372.091965 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -86.197 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1100.264090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.707579 (E_RNA) where: Base-Base interactions energy: -765.640 where: short stacking energy: -322.076 Base-Backbone interact. energy: -0.349 local terms energy: -337.717948 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1633.976321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.976321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.340903 (E_RNA) where: Base-Base interactions energy: -1142.223 where: short stacking energy: -501.147 Base-Backbone interact. energy: -2.147 local terms energy: -491.971162 where: bonds (distance) C4'-P energy: -85.777 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -106.779 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -141.683 Dist. restrs. and SS energy: 2.365 (S_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: -1550.004865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.004865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.970788 (E_RNA) where: Base-Base interactions energy: -1061.779 where: short stacking energy: -457.819 Base-Backbone interact. energy: -1.770 local terms energy: -488.421621 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -97.375 flat angles C4'-P-C4' energy: -103.671 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -135.186 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1463.487746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.030793 (E_RNA) where: Base-Base interactions energy: -985.661 where: short stacking energy: -431.318 Base-Backbone interact. energy: -0.580 local terms energy: -478.789520 where: bonds (distance) C4'-P energy: -95.592 bonds (distance) P-C4' energy: -93.231 flat angles C4'-P-C4' energy: -105.539 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -122.318 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1438.119559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.119559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.358971 (E_RNA) where: Base-Base interactions energy: -1023.446 where: short stacking energy: -423.308 Base-Backbone interact. energy: 1.375 local terms energy: -417.287978 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -85.243 flat angles P-C4'-P energy: -58.176 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1325.773274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.773274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.291272 (E_RNA) where: Base-Base interactions energy: -927.677 where: short stacking energy: -392.456 Base-Backbone interact. energy: -1.062 local terms energy: -398.553045 where: bonds (distance) C4'-P energy: -81.104 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -88.813 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -96.461 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1292.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.995159 (E_RNA) where: Base-Base interactions energy: -908.054 where: short stacking energy: -385.654 Base-Backbone interact. energy: 0.742 local terms energy: -386.683364 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -91.327 flat angles C4'-P-C4' energy: -85.296 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -104.204 Dist. restrs. and SS energy: 1.918 (S_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: 345 Temperature: 1.200000 Total energy: -1189.791382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.791382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.557429 (E_RNA) where: Base-Base interactions energy: -822.533 where: short stacking energy: -359.349 Base-Backbone interact. energy: 2.724 local terms energy: -371.748142 where: bonds (distance) C4'-P energy: -78.948 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -93.335 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1180.284702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.284702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.721021 (E_RNA) where: Base-Base interactions energy: -799.390 where: short stacking energy: -344.809 Base-Backbone interact. energy: -0.930 local terms energy: -382.400740 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -76.162 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1134.967151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.967151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.036361 (E_RNA) where: Base-Base interactions energy: -775.160 where: short stacking energy: -324.318 Base-Backbone interact. energy: 0.061 local terms energy: -360.936988 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -84.993 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1114.824247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.739603 (E_RNA) where: Base-Base interactions energy: -775.450 where: short stacking energy: -338.559 Base-Backbone interact. energy: 1.425 local terms energy: -341.713628 where: bonds (distance) C4'-P energy: -80.059 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1634.734781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.734781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.137494 (E_RNA) where: Base-Base interactions energy: -1147.573 where: short stacking energy: -510.374 Base-Backbone interact. energy: -1.727 local terms energy: -488.837080 where: bonds (distance) C4'-P energy: -74.034 bonds (distance) P-C4' energy: -91.540 flat angles C4'-P-C4' energy: -108.042 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -151.175 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1543.707758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.707758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.668499 (E_RNA) where: Base-Base interactions energy: -1058.777 where: short stacking energy: -463.137 Base-Backbone interact. energy: -1.278 local terms energy: -484.613857 where: bonds (distance) C4'-P energy: -80.948 bonds (distance) P-C4' energy: -94.094 flat angles C4'-P-C4' energy: -96.216 flat angles P-C4'-P energy: -69.870 tors. eta vs tors. theta energy: -143.487 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1484.382864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.382864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.230544 (E_RNA) where: Base-Base interactions energy: -1029.822 where: short stacking energy: -441.445 Base-Backbone interact. energy: -2.151 local terms energy: -453.258142 where: bonds (distance) C4'-P energy: -88.006 bonds (distance) P-C4' energy: -92.162 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -62.662 tors. eta vs tors. theta energy: -126.541 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1455.892607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.892607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.200344 (E_RNA) where: Base-Base interactions energy: -992.192 where: short stacking energy: -400.511 Base-Backbone interact. energy: -1.902 local terms energy: -463.107194 where: bonds (distance) C4'-P energy: -91.289 bonds (distance) P-C4' energy: -96.264 flat angles C4'-P-C4' energy: -95.461 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -112.276 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1333.180307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.180307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.140801 (E_RNA) where: Base-Base interactions energy: -930.446 where: short stacking energy: -388.282 Base-Backbone interact. energy: -1.033 local terms energy: -404.660950 where: bonds (distance) C4'-P energy: -83.625 bonds (distance) P-C4' energy: -89.346 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -89.921 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1320.590858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.590858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.938602 (E_RNA) where: Base-Base interactions energy: -895.421 where: short stacking energy: -373.531 Base-Backbone interact. energy: -2.000 local terms energy: -424.518555 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -84.303 flat angles C4'-P-C4' energy: -90.862 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -112.554 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1238.690462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.690462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.643382 (E_RNA) where: Base-Base interactions energy: -853.481 where: short stacking energy: -372.463 Base-Backbone interact. energy: -0.378 local terms energy: -385.784793 where: bonds (distance) C4'-P energy: -82.489 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -90.658 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1188.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.471540 (E_RNA) where: Base-Base interactions energy: -803.287 where: short stacking energy: -337.414 Base-Backbone interact. energy: 1.840 local terms energy: -388.024755 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -93.290 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -88.615 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1145.085669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.085669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.851230 (E_RNA) where: Base-Base interactions energy: -783.345 where: short stacking energy: -324.433 Base-Backbone interact. energy: -1.351 local terms energy: -362.155214 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1094.680331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.680331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.755193 (E_RNA) where: Base-Base interactions energy: -785.708 where: short stacking energy: -331.616 Base-Backbone interact. energy: 1.707 local terms energy: -311.754593 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -77.146 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1638.724751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.724751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.483219 (E_RNA) where: Base-Base interactions energy: -1131.340 where: short stacking energy: -509.361 Base-Backbone interact. energy: -0.500 local terms energy: -508.643299 where: bonds (distance) C4'-P energy: -86.149 bonds (distance) P-C4' energy: -96.779 flat angles C4'-P-C4' energy: -103.425 flat angles P-C4'-P energy: -73.494 tors. eta vs tors. theta energy: -148.797 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1526.513668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.513668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.792762 (E_RNA) where: Base-Base interactions energy: -1069.928 where: short stacking energy: -446.421 Base-Backbone interact. energy: 1.442 local terms energy: -459.306315 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -94.146 flat angles C4'-P-C4' energy: -94.488 flat angles P-C4'-P energy: -65.759 tors. eta vs tors. theta energy: -126.668 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1494.116006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.116006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.179729 (E_RNA) where: Base-Base interactions energy: -1026.635 where: short stacking energy: -447.875 Base-Backbone interact. energy: -4.821 local terms energy: -463.723273 where: bonds (distance) C4'-P energy: -89.917 bonds (distance) P-C4' energy: -82.585 flat angles C4'-P-C4' energy: -104.968 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -128.147 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1439.767013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.760714 (E_RNA) where: Base-Base interactions energy: -997.037 where: short stacking energy: -422.436 Base-Backbone interact. energy: -1.425 local terms energy: -442.299281 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -91.798 flat angles C4'-P-C4' energy: -92.256 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -114.838 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1346.217541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.217541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.743843 (E_RNA) where: Base-Base interactions energy: -918.322 where: short stacking energy: -395.635 Base-Backbone interact. energy: -2.117 local terms energy: -426.304521 where: bonds (distance) C4'-P energy: -88.681 bonds (distance) P-C4' energy: -81.833 flat angles C4'-P-C4' energy: -90.360 flat angles P-C4'-P energy: -66.783 tors. eta vs tors. theta energy: -98.648 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1329.113979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.113979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.803301 (E_RNA) where: Base-Base interactions energy: -881.944 where: short stacking energy: -386.169 Base-Backbone interact. energy: 0.719 local terms energy: -449.577680 where: bonds (distance) C4'-P energy: -89.245 bonds (distance) P-C4' energy: -82.055 flat angles C4'-P-C4' energy: -105.958 flat angles P-C4'-P energy: -62.965 tors. eta vs tors. theta energy: -109.355 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1220.348113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.348113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.260832 (E_RNA) where: Base-Base interactions energy: -817.681 where: short stacking energy: -344.815 Base-Backbone interact. energy: 2.433 local terms energy: -408.012251 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -92.741 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -101.503 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1141.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.617543 (E_RNA) where: Base-Base interactions energy: -769.219 where: short stacking energy: -342.708 Base-Backbone interact. energy: -0.643 local terms energy: -372.755717 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -79.058 flat angles C4'-P-C4' energy: -95.307 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -87.735 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1161.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.905066 (E_RNA) where: Base-Base interactions energy: -763.732 where: short stacking energy: -335.217 Base-Backbone interact. energy: -2.520 local terms energy: -399.652123 where: bonds (distance) C4'-P energy: -82.108 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1068.329785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.329785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.157792 (E_RNA) where: Base-Base interactions energy: -740.474 where: short stacking energy: -307.050 Base-Backbone interact. energy: -1.091 local terms energy: -329.593058 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -79.277 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: 2.828 (S_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: 348 Temperature: 0.900000 Total energy: -1593.397078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.397078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.051830 (E_RNA) where: Base-Base interactions energy: -1095.111 where: short stacking energy: -493.253 Base-Backbone interact. energy: -0.902 local terms energy: -500.039117 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -97.171 flat angles P-C4'-P energy: -77.030 tors. eta vs tors. theta energy: -149.345 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1583.021179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.021179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.720666 (E_RNA) where: Base-Base interactions energy: -1097.397 where: short stacking energy: -461.964 Base-Backbone interact. energy: -2.125 local terms energy: -484.198505 where: bonds (distance) C4'-P energy: -89.608 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -97.066 flat angles P-C4'-P energy: -71.024 tors. eta vs tors. theta energy: -134.155 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1493.389374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.389374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.479921 (E_RNA) where: Base-Base interactions energy: -1026.990 where: short stacking energy: -429.074 Base-Backbone interact. energy: -1.318 local terms energy: -466.171814 where: bonds (distance) C4'-P energy: -87.531 bonds (distance) P-C4' energy: -92.894 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -63.298 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1437.706854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.706854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.968504 (E_RNA) where: Base-Base interactions energy: -988.298 where: short stacking energy: -448.563 Base-Backbone interact. energy: -0.839 local terms energy: -450.831694 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -87.764 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -128.297 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1351.061954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.061954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.781483 (E_RNA) where: Base-Base interactions energy: -934.893 where: short stacking energy: -420.778 Base-Backbone interact. energy: 0.704 local terms energy: -417.591909 where: bonds (distance) C4'-P energy: -78.286 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -111.612 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1313.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.408978 (E_RNA) where: Base-Base interactions energy: -896.487 where: short stacking energy: -394.099 Base-Backbone interact. energy: -1.161 local terms energy: -416.761547 where: bonds (distance) C4'-P energy: -80.320 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -111.739 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1242.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.034461 (E_RNA) where: Base-Base interactions energy: -856.738 where: short stacking energy: -386.353 Base-Backbone interact. energy: -2.151 local terms energy: -386.145840 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -67.111 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -108.082 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1163.020857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.020857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.745574 (E_RNA) where: Base-Base interactions energy: -780.858 where: short stacking energy: -331.488 Base-Backbone interact. energy: -2.852 local terms energy: -381.035655 where: bonds (distance) C4'-P energy: -84.238 bonds (distance) P-C4' energy: -79.942 flat angles C4'-P-C4' energy: -88.034 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1106.018537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.018537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.423013 (E_RNA) where: Base-Base interactions energy: -748.686 where: short stacking energy: -308.429 Base-Backbone interact. energy: 0.680 local terms energy: -359.417401 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -88.925 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1091.482840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.482840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.493048 (E_RNA) where: Base-Base interactions energy: -760.095 where: short stacking energy: -315.688 Base-Backbone interact. energy: -1.860 local terms energy: -334.538181 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 5.010 (S_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: 349 Temperature: 0.900000 Total energy: -1624.769511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.769511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.840284 (E_RNA) where: Base-Base interactions energy: -1120.988 where: short stacking energy: -501.295 Base-Backbone interact. energy: -3.627 local terms energy: -502.225363 where: bonds (distance) C4'-P energy: -82.243 bonds (distance) P-C4' energy: -97.655 flat angles C4'-P-C4' energy: -108.528 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -144.994 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1566.298189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.298189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.136260 (E_RNA) where: Base-Base interactions energy: -1083.345 where: short stacking energy: -455.941 Base-Backbone interact. energy: -3.730 local terms energy: -481.061021 where: bonds (distance) C4'-P energy: -96.580 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -101.963 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -124.509 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1523.043625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.043625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.100239 (E_RNA) where: Base-Base interactions energy: -1054.284 where: short stacking energy: -432.632 Base-Backbone interact. energy: 0.093 local terms energy: -470.909312 where: bonds (distance) C4'-P energy: -90.963 bonds (distance) P-C4' energy: -93.479 flat angles C4'-P-C4' energy: -96.975 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -127.595 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1440.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.868526 (E_RNA) where: Base-Base interactions energy: -981.190 where: short stacking energy: -420.223 Base-Backbone interact. energy: -1.961 local terms energy: -459.718348 where: bonds (distance) C4'-P energy: -75.882 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -95.669 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -133.091 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1373.381188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.381188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.218322 (E_RNA) where: Base-Base interactions energy: -941.796 where: short stacking energy: -411.191 Base-Backbone interact. energy: -0.847 local terms energy: -432.575196 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -88.868 flat angles C4'-P-C4' energy: -100.049 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -113.200 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1299.488286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.488286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.540418 (E_RNA) where: Base-Base interactions energy: -913.301 where: short stacking energy: -392.128 Base-Backbone interact. energy: -0.514 local terms energy: -386.724663 where: bonds (distance) C4'-P energy: -85.161 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -106.308 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1263.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.588831 (E_RNA) where: Base-Base interactions energy: -867.005 where: short stacking energy: -363.426 Base-Backbone interact. energy: -0.227 local terms energy: -397.357229 where: bonds (distance) C4'-P energy: -91.214 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -91.183 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1162.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.483313 (E_RNA) where: Base-Base interactions energy: -785.729 where: short stacking energy: -333.474 Base-Backbone interact. energy: -1.784 local terms energy: -376.969861 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -78.532 flat angles C4'-P-C4' energy: -91.254 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1101.856576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.856576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.649657 (E_RNA) where: Base-Base interactions energy: -745.293 where: short stacking energy: -303.492 Base-Backbone interact. energy: 4.162 local terms energy: -362.518254 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -90.486 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1075.971352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.971352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.451348 (E_RNA) where: Base-Base interactions energy: -755.024 where: short stacking energy: -309.229 Base-Backbone interact. energy: 1.283 local terms energy: -324.709908 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -78.362 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1572.459193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.459193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.983739 (E_RNA) where: Base-Base interactions energy: -1101.989 where: short stacking energy: -450.496 Base-Backbone interact. energy: -0.740 local terms energy: -471.254611 where: bonds (distance) C4'-P energy: -83.463 bonds (distance) P-C4' energy: -88.927 flat angles C4'-P-C4' energy: -102.164 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -126.602 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1552.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.473723 (E_RNA) where: Base-Base interactions energy: -1079.080 where: short stacking energy: -476.634 Base-Backbone interact. energy: -1.059 local terms energy: -472.335477 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -92.114 flat angles C4'-P-C4' energy: -104.648 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -134.574 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1511.950316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.950316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.396632 (E_RNA) where: Base-Base interactions energy: -1033.071 where: short stacking energy: -440.134 Base-Backbone interact. energy: 0.310 local terms energy: -480.635787 where: bonds (distance) C4'-P energy: -94.550 bonds (distance) P-C4' energy: -82.784 flat angles C4'-P-C4' energy: -94.412 flat angles P-C4'-P energy: -76.652 tors. eta vs tors. theta energy: -132.238 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1409.813543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.813543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.347422 (E_RNA) where: Base-Base interactions energy: -951.071 where: short stacking energy: -417.323 Base-Backbone interact. energy: -1.255 local terms energy: -459.022066 where: bonds (distance) C4'-P energy: -76.106 bonds (distance) P-C4' energy: -92.100 flat angles C4'-P-C4' energy: -107.659 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1363.039385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.039385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.221181 (E_RNA) where: Base-Base interactions energy: -935.636 where: short stacking energy: -405.662 Base-Backbone interact. energy: -0.121 local terms energy: -429.464485 where: bonds (distance) C4'-P energy: -79.146 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -111.038 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1340.193831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.193831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.230152 (E_RNA) where: Base-Base interactions energy: -915.494 where: short stacking energy: -389.129 Base-Backbone interact. energy: -1.600 local terms energy: -425.136165 where: bonds (distance) C4'-P energy: -84.788 bonds (distance) P-C4' energy: -84.588 flat angles C4'-P-C4' energy: -90.407 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -119.425 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1239.661078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.661078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.038778 (E_RNA) where: Base-Base interactions energy: -834.044 where: short stacking energy: -348.378 Base-Backbone interact. energy: -4.394 local terms energy: -404.600160 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -79.314 flat angles C4'-P-C4' energy: -86.914 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -101.912 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1140.562773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.562773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.063450 (E_RNA) where: Base-Base interactions energy: -763.418 where: short stacking energy: -319.275 Base-Backbone interact. energy: -0.928 local terms energy: -377.717744 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -85.976 flat angles C4'-P-C4' energy: -86.389 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -80.554 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1140.075191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.075191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.848926 (E_RNA) where: Base-Base interactions energy: -801.295 where: short stacking energy: -335.405 Base-Backbone interact. energy: 2.226 local terms energy: -343.779447 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -83.695 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1097.046131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.046131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.217690 (E_RNA) where: Base-Base interactions energy: -755.921 where: short stacking energy: -301.148 Base-Backbone interact. energy: 1.427 local terms energy: -347.724105 where: bonds (distance) C4'-P energy: -78.322 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1556.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.685967 (E_RNA) where: Base-Base interactions energy: -1086.496 where: short stacking energy: -445.546 Base-Backbone interact. energy: -1.762 local terms energy: -469.428349 where: bonds (distance) C4'-P energy: -94.036 bonds (distance) P-C4' energy: -91.222 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -72.649 tors. eta vs tors. theta energy: -115.167 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1536.401825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.401825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.004226 (E_RNA) where: Base-Base interactions energy: -1060.130 where: short stacking energy: -438.157 Base-Backbone interact. energy: -3.771 local terms energy: -474.103239 where: bonds (distance) C4'-P energy: -83.108 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -108.931 flat angles P-C4'-P energy: -77.486 tors. eta vs tors. theta energy: -132.290 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1535.568105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.568105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.363497 (E_RNA) where: Base-Base interactions energy: -1063.802 where: short stacking energy: -440.089 Base-Backbone interact. energy: -1.774 local terms energy: -472.787746 where: bonds (distance) C4'-P energy: -81.408 bonds (distance) P-C4' energy: -87.814 flat angles C4'-P-C4' energy: -102.279 flat angles P-C4'-P energy: -68.321 tors. eta vs tors. theta energy: -132.967 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1442.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.431805 (E_RNA) where: Base-Base interactions energy: -987.030 where: short stacking energy: -433.473 Base-Backbone interact. energy: -1.726 local terms energy: -454.675622 where: bonds (distance) C4'-P energy: -87.652 bonds (distance) P-C4' energy: -83.565 flat angles C4'-P-C4' energy: -93.717 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -125.369 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1348.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.800101 (E_RNA) where: Base-Base interactions energy: -918.546 where: short stacking energy: -411.036 Base-Backbone interact. energy: -1.825 local terms energy: -428.428796 where: bonds (distance) C4'-P energy: -78.768 bonds (distance) P-C4' energy: -87.804 flat angles C4'-P-C4' energy: -90.332 flat angles P-C4'-P energy: -59.002 tors. eta vs tors. theta energy: -112.523 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1286.334517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.036825 (E_RNA) where: Base-Base interactions energy: -875.053 where: short stacking energy: -386.675 Base-Backbone interact. energy: -1.743 local terms energy: -411.240244 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -86.551 flat angles C4'-P-C4' energy: -98.012 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1269.203137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.203137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.314437 (E_RNA) where: Base-Base interactions energy: -871.248 where: short stacking energy: -377.203 Base-Backbone interact. energy: -4.070 local terms energy: -394.995851 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1171.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.185351 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -326.841 Base-Backbone interact. energy: 0.448 local terms energy: -366.340504 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1077.639604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.639604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.410147 (E_RNA) where: Base-Base interactions energy: -764.154 where: short stacking energy: -308.048 Base-Backbone interact. energy: -0.070 local terms energy: -314.186170 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1053.295540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.295540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.455733 (E_RNA) where: Base-Base interactions energy: -722.367 where: short stacking energy: -310.992 Base-Backbone interact. energy: 2.028 local terms energy: -337.116826 where: bonds (distance) C4'-P energy: -70.580 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -51.344 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1574.703423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.703423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.261339 (E_RNA) where: Base-Base interactions energy: -1098.048 where: short stacking energy: -466.063 Base-Backbone interact. energy: -3.031 local terms energy: -477.182077 where: bonds (distance) C4'-P energy: -86.850 bonds (distance) P-C4' energy: -93.829 flat angles C4'-P-C4' energy: -99.539 flat angles P-C4'-P energy: -68.544 tors. eta vs tors. theta energy: -128.420 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1527.772964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.795212 (E_RNA) where: Base-Base interactions energy: -1057.874 where: short stacking energy: -449.547 Base-Backbone interact. energy: 0.288 local terms energy: -472.210071 where: bonds (distance) C4'-P energy: -89.677 bonds (distance) P-C4' energy: -94.913 flat angles C4'-P-C4' energy: -95.322 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -128.659 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1539.484813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.484813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.202006 (E_RNA) where: Base-Base interactions energy: -1074.705 where: short stacking energy: -448.460 Base-Backbone interact. energy: -1.997 local terms energy: -464.499547 where: bonds (distance) C4'-P energy: -84.903 bonds (distance) P-C4' energy: -83.759 flat angles C4'-P-C4' energy: -92.608 flat angles P-C4'-P energy: -70.203 tors. eta vs tors. theta energy: -133.027 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1405.789204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.789204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.496961 (E_RNA) where: Base-Base interactions energy: -968.008 where: short stacking energy: -426.429 Base-Backbone interact. energy: -0.757 local terms energy: -437.731449 where: bonds (distance) C4'-P energy: -77.547 bonds (distance) P-C4' energy: -81.187 flat angles C4'-P-C4' energy: -96.264 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -120.200 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1367.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.613635 (E_RNA) where: Base-Base interactions energy: -931.582 where: short stacking energy: -413.712 Base-Backbone interact. energy: -0.786 local terms energy: -437.245492 where: bonds (distance) C4'-P energy: -77.234 bonds (distance) P-C4' energy: -84.108 flat angles C4'-P-C4' energy: -99.365 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -120.203 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1313.124852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.124852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.839657 (E_RNA) where: Base-Base interactions energy: -894.708 where: short stacking energy: -371.557 Base-Backbone interact. energy: -2.125 local terms energy: -417.005862 where: bonds (distance) C4'-P energy: -79.173 bonds (distance) P-C4' energy: -88.598 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -110.818 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1284.258956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.258956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.933607 (E_RNA) where: Base-Base interactions energy: -881.780 where: short stacking energy: -382.382 Base-Backbone interact. energy: -2.500 local terms energy: -403.653105 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -91.984 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: -109.288 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1199.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.977435 (E_RNA) where: Base-Base interactions energy: -821.920 where: short stacking energy: -336.029 Base-Backbone interact. energy: -1.251 local terms energy: -376.807232 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -100.535 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1128.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.075054 (E_RNA) where: Base-Base interactions energy: -780.600 where: short stacking energy: -334.459 Base-Backbone interact. energy: -1.427 local terms energy: -348.047729 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1058.752535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.752535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.979888 (E_RNA) where: Base-Base interactions energy: -726.838 where: short stacking energy: -311.842 Base-Backbone interact. energy: -2.867 local terms energy: -330.274639 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1588.198739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.198739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.929099 (E_RNA) where: Base-Base interactions energy: -1125.151 where: short stacking energy: -463.107 Base-Backbone interact. energy: 3.030 local terms energy: -467.808687 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -87.328 flat angles C4'-P-C4' energy: -93.681 flat angles P-C4'-P energy: -68.776 tors. eta vs tors. theta energy: -131.119 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1520.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.910418 (E_RNA) where: Base-Base interactions energy: -1030.620 where: short stacking energy: -427.579 Base-Backbone interact. energy: -4.056 local terms energy: -488.233943 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -111.597 flat angles P-C4'-P energy: -67.745 tors. eta vs tors. theta energy: -129.177 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1507.227032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.227032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.825987 (E_RNA) where: Base-Base interactions energy: -1039.325 where: short stacking energy: -424.890 Base-Backbone interact. energy: -1.107 local terms energy: -468.393751 where: bonds (distance) C4'-P energy: -91.403 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -111.500 flat angles P-C4'-P energy: -57.793 tors. eta vs tors. theta energy: -127.727 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1397.072098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.072098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.781097 (E_RNA) where: Base-Base interactions energy: -935.685 where: short stacking energy: -424.075 Base-Backbone interact. energy: -0.281 local terms energy: -462.814359 where: bonds (distance) C4'-P energy: -94.545 bonds (distance) P-C4' energy: -92.760 flat angles C4'-P-C4' energy: -97.482 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1365.817653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.817653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.951552 (E_RNA) where: Base-Base interactions energy: -921.694 where: short stacking energy: -408.376 Base-Backbone interact. energy: 0.357 local terms energy: -445.614479 where: bonds (distance) C4'-P energy: -78.070 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -97.115 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1270.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.727037 (E_RNA) where: Base-Base interactions energy: -875.804 where: short stacking energy: -369.574 Base-Backbone interact. energy: -1.213 local terms energy: -395.710262 where: bonds (distance) C4'-P energy: -69.221 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -65.406 tors. eta vs tors. theta energy: -96.078 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1250.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.642498 (E_RNA) where: Base-Base interactions energy: -846.606 where: short stacking energy: -349.998 Base-Backbone interact. energy: 0.452 local terms energy: -407.488406 where: bonds (distance) C4'-P energy: -81.357 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -68.089 tors. eta vs tors. theta energy: -99.294 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1156.873039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.873039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.142998 (E_RNA) where: Base-Base interactions energy: -796.106 where: short stacking energy: -332.979 Base-Backbone interact. energy: -0.301 local terms energy: -363.736667 where: bonds (distance) C4'-P energy: -76.670 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -94.943 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1135.648692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.895079 (E_RNA) where: Base-Base interactions energy: -762.989 where: short stacking energy: -320.405 Base-Backbone interact. energy: 1.653 local terms energy: -375.558697 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -75.512 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1059.133913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.133913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.999156 (E_RNA) where: Base-Base interactions energy: -741.476 where: short stacking energy: -330.919 Base-Backbone interact. energy: -0.664 local terms energy: -320.859665 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -69.510 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1561.889505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.889505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.929261 (E_RNA) where: Base-Base interactions energy: -1067.327 where: short stacking energy: -453.468 Base-Backbone interact. energy: -0.510 local terms energy: -497.091899 where: bonds (distance) C4'-P energy: -85.328 bonds (distance) P-C4' energy: -97.354 flat angles C4'-P-C4' energy: -108.215 flat angles P-C4'-P energy: -78.433 tors. eta vs tors. theta energy: -127.762 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1534.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.487780 (E_RNA) where: Base-Base interactions energy: -1079.390 where: short stacking energy: -469.755 Base-Backbone interact. energy: -2.156 local terms energy: -454.941625 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -87.704 flat angles C4'-P-C4' energy: -95.850 flat angles P-C4'-P energy: -70.339 tors. eta vs tors. theta energy: -126.041 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1512.412268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.412268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.096769 (E_RNA) where: Base-Base interactions energy: -1051.443 where: short stacking energy: -457.306 Base-Backbone interact. energy: 0.034 local terms energy: -462.688615 where: bonds (distance) C4'-P energy: -85.572 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -104.740 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -136.932 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1400.867477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.867477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.004581 (E_RNA) where: Base-Base interactions energy: -948.535 where: short stacking energy: -416.645 Base-Backbone interact. energy: -0.569 local terms energy: -452.901316 where: bonds (distance) C4'-P energy: -92.175 bonds (distance) P-C4' energy: -81.809 flat angles C4'-P-C4' energy: -100.685 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1355.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.516289 (E_RNA) where: Base-Base interactions energy: -912.165 where: short stacking energy: -402.403 Base-Backbone interact. energy: -0.637 local terms energy: -446.714451 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -87.884 flat angles C4'-P-C4' energy: -95.639 flat angles P-C4'-P energy: -64.747 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1280.982266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.982266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.247065 (E_RNA) where: Base-Base interactions energy: -856.910 where: short stacking energy: -364.675 Base-Backbone interact. energy: -3.372 local terms energy: -421.965064 where: bonds (distance) C4'-P energy: -84.067 bonds (distance) P-C4' energy: -90.301 flat angles C4'-P-C4' energy: -91.839 flat angles P-C4'-P energy: -59.046 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1222.256184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.256184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.979741 (E_RNA) where: Base-Base interactions energy: -842.736 where: short stacking energy: -352.027 Base-Backbone interact. energy: -3.320 local terms energy: -377.924018 where: bonds (distance) C4'-P energy: -79.224 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -85.727 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1187.025000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.025000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.832252 (E_RNA) where: Base-Base interactions energy: -810.485 where: short stacking energy: -347.378 Base-Backbone interact. energy: 3.837 local terms energy: -381.184662 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -78.290 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -94.850 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1143.640938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.640938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.746132 (E_RNA) where: Base-Base interactions energy: -801.449 where: short stacking energy: -312.751 Base-Backbone interact. energy: -0.173 local terms energy: -344.124348 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -83.203 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1066.644759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.044756 (E_RNA) where: Base-Base interactions energy: -711.950 where: short stacking energy: -284.871 Base-Backbone interact. energy: 1.251 local terms energy: -361.346211 where: bonds (distance) C4'-P energy: -85.821 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 5.400 (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: 355 Temperature: 0.900000 Total energy: -1547.900778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.900778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.310079 (E_RNA) where: Base-Base interactions energy: -1065.651 where: short stacking energy: -463.474 Base-Backbone interact. energy: -0.675 local terms energy: -481.983593 where: bonds (distance) C4'-P energy: -95.206 bonds (distance) P-C4' energy: -90.921 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -126.461 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1505.025920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.861150 (E_RNA) where: Base-Base interactions energy: -1048.774 where: short stacking energy: -458.922 Base-Backbone interact. energy: -2.230 local terms energy: -454.857634 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -87.288 flat angles C4'-P-C4' energy: -95.336 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: -124.008 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1509.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.936956 (E_RNA) where: Base-Base interactions energy: -1036.183 where: short stacking energy: -443.009 Base-Backbone interact. energy: -2.797 local terms energy: -472.957024 where: bonds (distance) C4'-P energy: -92.772 bonds (distance) P-C4' energy: -98.227 flat angles C4'-P-C4' energy: -94.075 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -124.936 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1389.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.392245 (E_RNA) where: Base-Base interactions energy: -930.903 where: short stacking energy: -418.621 Base-Backbone interact. energy: 0.755 local terms energy: -461.243537 where: bonds (distance) C4'-P energy: -86.328 bonds (distance) P-C4' energy: -86.808 flat angles C4'-P-C4' energy: -100.217 flat angles P-C4'-P energy: -68.261 tors. eta vs tors. theta energy: -119.630 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1329.498069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.498069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.212405 (E_RNA) where: Base-Base interactions energy: -910.620 where: short stacking energy: -403.333 Base-Backbone interact. energy: 0.934 local terms energy: -423.526052 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -108.626 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1234.514042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.514042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.817205 (E_RNA) where: Base-Base interactions energy: -837.297 where: short stacking energy: -363.814 Base-Backbone interact. energy: 1.508 local terms energy: -401.028918 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -73.939 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1240.648099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.648099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.092375 (E_RNA) where: Base-Base interactions energy: -843.804 where: short stacking energy: -361.065 Base-Backbone interact. energy: 0.881 local terms energy: -398.169232 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -91.537 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1192.978010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.350876 (E_RNA) where: Base-Base interactions energy: -811.596 where: short stacking energy: -337.391 Base-Backbone interact. energy: -1.733 local terms energy: -382.022467 where: bonds (distance) C4'-P energy: -78.532 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -92.613 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1153.181162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.046304 (E_RNA) where: Base-Base interactions energy: -789.017 where: short stacking energy: -337.390 Base-Backbone interact. energy: -0.890 local terms energy: -365.139449 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1118.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.750756 (E_RNA) where: Base-Base interactions energy: -754.987 where: short stacking energy: -305.331 Base-Backbone interact. energy: 3.645 local terms energy: -368.408568 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -60.987 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1553.561701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.561701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.414067 (E_RNA) where: Base-Base interactions energy: -1082.434 where: short stacking energy: -452.504 Base-Backbone interact. energy: -2.605 local terms energy: -471.374855 where: bonds (distance) C4'-P energy: -90.859 bonds (distance) P-C4' energy: -94.686 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -67.273 tors. eta vs tors. theta energy: -122.943 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1538.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.807983 (E_RNA) where: Base-Base interactions energy: -1038.519 where: short stacking energy: -434.714 Base-Backbone interact. energy: 0.908 local terms energy: -502.197787 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -96.277 flat angles C4'-P-C4' energy: -104.993 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -139.884 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1500.558351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.558351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.608841 (E_RNA) where: Base-Base interactions energy: -1017.787 where: short stacking energy: -417.088 Base-Backbone interact. energy: -1.349 local terms energy: -483.473282 where: bonds (distance) C4'-P energy: -88.823 bonds (distance) P-C4' energy: -96.578 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -69.495 tors. eta vs tors. theta energy: -126.965 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1365.288257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.288257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.913097 (E_RNA) where: Base-Base interactions energy: -938.766 where: short stacking energy: -403.474 Base-Backbone interact. energy: -0.579 local terms energy: -426.568022 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -86.098 flat angles C4'-P-C4' energy: -95.831 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -120.060 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1344.432837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.432837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.636238 (E_RNA) where: Base-Base interactions energy: -919.077 where: short stacking energy: -400.816 Base-Backbone interact. energy: -2.362 local terms energy: -427.197623 where: bonds (distance) C4'-P energy: -74.019 bonds (distance) P-C4' energy: -88.591 flat angles C4'-P-C4' energy: -91.542 flat angles P-C4'-P energy: -67.169 tors. eta vs tors. theta energy: -105.876 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1253.226756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.226756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.762647 (E_RNA) where: Base-Base interactions energy: -867.446 where: short stacking energy: -393.553 Base-Backbone interact. energy: 1.316 local terms energy: -388.633421 where: bonds (distance) C4'-P energy: -73.398 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -100.805 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1218.279520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.279520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.265241 (E_RNA) where: Base-Base interactions energy: -822.484 where: short stacking energy: -348.520 Base-Backbone interact. energy: 0.288 local terms energy: -397.069353 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -86.460 flat angles C4'-P-C4' energy: -85.437 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -93.305 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1229.832862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.272076 (E_RNA) where: Base-Base interactions energy: -856.214 where: short stacking energy: -362.991 Base-Backbone interact. energy: 0.506 local terms energy: -375.564544 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1144.407982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.407982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.528325 (E_RNA) where: Base-Base interactions energy: -796.316 where: short stacking energy: -326.011 Base-Backbone interact. energy: -0.901 local terms energy: -349.311735 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1059.114423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.114423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.186233 (E_RNA) where: Base-Base interactions energy: -722.408 where: short stacking energy: -290.557 Base-Backbone interact. energy: -0.766 local terms energy: -338.011512 where: bonds (distance) C4'-P energy: -85.750 bonds (distance) P-C4' energy: -73.900 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1608.038102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.038102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.471840 (E_RNA) where: Base-Base interactions energy: -1117.076 where: short stacking energy: -496.877 Base-Backbone interact. energy: -2.809 local terms energy: -489.586805 where: bonds (distance) C4'-P energy: -91.257 bonds (distance) P-C4' energy: -88.104 flat angles C4'-P-C4' energy: -104.892 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -143.147 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1561.527205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.188670 (E_RNA) where: Base-Base interactions energy: -1071.492 where: short stacking energy: -448.365 Base-Backbone interact. energy: -1.043 local terms energy: -490.653417 where: bonds (distance) C4'-P energy: -94.334 bonds (distance) P-C4' energy: -97.925 flat angles C4'-P-C4' energy: -96.054 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -136.685 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1473.044489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.044489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.851444 (E_RNA) where: Base-Base interactions energy: -1022.733 where: short stacking energy: -435.159 Base-Backbone interact. energy: -2.455 local terms energy: -448.663820 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -86.246 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -65.746 tors. eta vs tors. theta energy: -118.501 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1386.909864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.909492 (E_RNA) where: Base-Base interactions energy: -943.972 where: short stacking energy: -428.114 Base-Backbone interact. energy: -0.915 local terms energy: -443.022913 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -84.376 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -120.242 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1338.543185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.543185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.505055 (E_RNA) where: Base-Base interactions energy: -918.497 where: short stacking energy: -407.577 Base-Backbone interact. energy: -0.611 local terms energy: -420.396937 where: bonds (distance) C4'-P energy: -80.225 bonds (distance) P-C4' energy: -81.326 flat angles C4'-P-C4' energy: -85.859 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -110.836 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1266.810361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.810361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.124970 (E_RNA) where: Base-Base interactions energy: -871.334 where: short stacking energy: -379.170 Base-Backbone interact. energy: -1.456 local terms energy: -397.334706 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -86.833 flat angles C4'-P-C4' energy: -92.277 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1209.634010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.634010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.583766 (E_RNA) where: Base-Base interactions energy: -820.290 where: short stacking energy: -353.116 Base-Backbone interact. energy: -1.118 local terms energy: -390.175605 where: bonds (distance) C4'-P energy: -80.840 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -83.490 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1147.945890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.945890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.980201 (E_RNA) where: Base-Base interactions energy: -790.192 where: short stacking energy: -332.640 Base-Backbone interact. energy: 0.644 local terms energy: -359.432519 where: bonds (distance) C4'-P energy: -74.486 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1094.016198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.016198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.209167 (E_RNA) where: Base-Base interactions energy: -746.885 where: short stacking energy: -297.771 Base-Backbone interact. energy: -3.175 local terms energy: -347.148898 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1070.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.457811 (E_RNA) where: Base-Base interactions energy: -746.128 where: short stacking energy: -297.443 Base-Backbone interact. energy: -1.202 local terms energy: -325.127728 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1579.076803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.076803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.166021 (E_RNA) where: Base-Base interactions energy: -1098.366 where: short stacking energy: -485.847 Base-Backbone interact. energy: -1.877 local terms energy: -479.922853 where: bonds (distance) C4'-P energy: -88.987 bonds (distance) P-C4' energy: -89.543 flat angles C4'-P-C4' energy: -99.852 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -132.166 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1535.211434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.141240 (E_RNA) where: Base-Base interactions energy: -1057.453 where: short stacking energy: -449.702 Base-Backbone interact. energy: -0.251 local terms energy: -479.437252 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -95.589 flat angles C4'-P-C4' energy: -99.040 flat angles P-C4'-P energy: -62.526 tors. eta vs tors. theta energy: -134.148 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1486.545826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.545826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.729667 (E_RNA) where: Base-Base interactions energy: -1017.374 where: short stacking energy: -437.315 Base-Backbone interact. energy: -1.098 local terms energy: -469.258097 where: bonds (distance) C4'-P energy: -82.526 bonds (distance) P-C4' energy: -89.195 flat angles C4'-P-C4' energy: -103.550 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -126.481 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1392.457877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.457877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.473966 (E_RNA) where: Base-Base interactions energy: -967.044 where: short stacking energy: -437.761 Base-Backbone interact. energy: -2.868 local terms energy: -423.561522 where: bonds (distance) C4'-P energy: -82.204 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -87.607 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -117.035 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1349.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.571102 (E_RNA) where: Base-Base interactions energy: -944.256 where: short stacking energy: -402.953 Base-Backbone interact. energy: -1.757 local terms energy: -404.557814 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -82.937 flat angles C4'-P-C4' energy: -93.444 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -113.143 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1270.792282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.792282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.863834 (E_RNA) where: Base-Base interactions energy: -856.219 where: short stacking energy: -364.880 Base-Backbone interact. energy: -0.471 local terms energy: -416.173434 where: bonds (distance) C4'-P energy: -87.911 bonds (distance) P-C4' energy: -81.379 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -93.731 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1196.206217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.206217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.678341 (E_RNA) where: Base-Base interactions energy: -822.565 where: short stacking energy: -338.030 Base-Backbone interact. energy: -1.177 local terms energy: -373.935998 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1208.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.999799 (E_RNA) where: Base-Base interactions energy: -830.602 where: short stacking energy: -354.897 Base-Backbone interact. energy: -2.455 local terms energy: -376.942546 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -95.693 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1152.810672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.645995 (E_RNA) where: Base-Base interactions energy: -794.424 where: short stacking energy: -324.622 Base-Backbone interact. energy: -0.963 local terms energy: -360.259337 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -80.374 flat angles C4'-P-C4' energy: -81.661 flat angles P-C4'-P energy: -53.119 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1090.821758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.821758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.496518 (E_RNA) where: Base-Base interactions energy: -768.461 where: short stacking energy: -323.211 Base-Backbone interact. energy: 9.583 local terms energy: -333.619409 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1611.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.746920 (E_RNA) where: Base-Base interactions energy: -1118.125 where: short stacking energy: -474.749 Base-Backbone interact. energy: -1.495 local terms energy: -493.126397 where: bonds (distance) C4'-P energy: -97.666 bonds (distance) P-C4' energy: -94.993 flat angles C4'-P-C4' energy: -102.105 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -128.577 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1497.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.744361 (E_RNA) where: Base-Base interactions energy: -1021.341 where: short stacking energy: -430.163 Base-Backbone interact. energy: -0.813 local terms energy: -477.589838 where: bonds (distance) C4'-P energy: -86.687 bonds (distance) P-C4' energy: -93.278 flat angles C4'-P-C4' energy: -106.086 flat angles P-C4'-P energy: -67.596 tors. eta vs tors. theta energy: -123.942 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1483.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.627215 (E_RNA) where: Base-Base interactions energy: -1012.112 where: short stacking energy: -429.232 Base-Backbone interact. energy: -1.215 local terms energy: -471.300090 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -94.413 flat angles C4'-P-C4' energy: -108.024 flat angles P-C4'-P energy: -66.318 tors. eta vs tors. theta energy: -121.004 Dist. restrs. and SS energy: 1.527 (S_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: -1399.635127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.635127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.131274 (E_RNA) where: Base-Base interactions energy: -942.659 where: short stacking energy: -403.027 Base-Backbone interact. energy: -1.697 local terms energy: -455.774962 where: bonds (distance) C4'-P energy: -73.883 bonds (distance) P-C4' energy: -96.803 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -121.412 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1337.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.446174 (E_RNA) where: Base-Base interactions energy: -903.461 where: short stacking energy: -394.611 Base-Backbone interact. energy: 0.205 local terms energy: -436.190509 where: bonds (distance) C4'-P energy: -89.486 bonds (distance) P-C4' energy: -87.993 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -62.689 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1216.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.396569 (E_RNA) where: Base-Base interactions energy: -809.909 where: short stacking energy: -356.270 Base-Backbone interact. energy: 0.222 local terms energy: -409.709971 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -92.906 flat angles C4'-P-C4' energy: -97.955 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -89.588 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1227.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.332132 (E_RNA) where: Base-Base interactions energy: -841.006 where: short stacking energy: -346.499 Base-Backbone interact. energy: -2.989 local terms energy: -384.337520 where: bonds (distance) C4'-P energy: -85.614 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1242.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.338283 (E_RNA) where: Base-Base interactions energy: -848.784 where: short stacking energy: -377.785 Base-Backbone interact. energy: -0.006 local terms energy: -396.548453 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -95.919 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -101.354 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1105.047030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.047030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.127652 (E_RNA) where: Base-Base interactions energy: -782.214 where: short stacking energy: -325.402 Base-Backbone interact. energy: -0.718 local terms energy: -324.195890 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -79.666 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1084.022730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.022730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.326071 (E_RNA) where: Base-Base interactions energy: -740.078 where: short stacking energy: -321.859 Base-Backbone interact. energy: 3.278 local terms energy: -349.526358 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -83.432 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -62.133 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1593.249343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.249343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.851043 (E_RNA) where: Base-Base interactions energy: -1097.553 where: short stacking energy: -464.060 Base-Backbone interact. energy: -1.752 local terms energy: -495.546626 where: bonds (distance) C4'-P energy: -98.162 bonds (distance) P-C4' energy: -92.698 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -70.551 tors. eta vs tors. theta energy: -131.524 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1555.117362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.117362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.967902 (E_RNA) where: Base-Base interactions energy: -1067.397 where: short stacking energy: -447.309 Base-Backbone interact. energy: -1.186 local terms energy: -488.385035 where: bonds (distance) C4'-P energy: -95.376 bonds (distance) P-C4' energy: -80.158 flat angles C4'-P-C4' energy: -107.190 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -141.052 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1522.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.952657 (E_RNA) where: Base-Base interactions energy: -1045.554 where: short stacking energy: -453.104 Base-Backbone interact. energy: 0.373 local terms energy: -479.772535 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -91.270 flat angles C4'-P-C4' energy: -104.151 flat angles P-C4'-P energy: -61.989 tors. eta vs tors. theta energy: -139.025 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1428.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.640347 (E_RNA) where: Base-Base interactions energy: -974.780 where: short stacking energy: -435.091 Base-Backbone interact. energy: 0.798 local terms energy: -457.658110 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -92.878 flat angles C4'-P-C4' energy: -98.495 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -121.887 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1322.187145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.698002 (E_RNA) where: Base-Base interactions energy: -927.514 where: short stacking energy: -408.429 Base-Backbone interact. energy: -0.186 local terms energy: -396.998294 where: bonds (distance) C4'-P energy: -81.123 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -114.764 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1240.042424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.042424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.346027 (E_RNA) where: Base-Base interactions energy: -842.735 where: short stacking energy: -338.499 Base-Backbone interact. energy: -1.998 local terms energy: -396.612566 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -96.323 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1271.654993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.654993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.689394 (E_RNA) where: Base-Base interactions energy: -864.373 where: short stacking energy: -368.221 Base-Backbone interact. energy: -0.464 local terms energy: -407.853196 where: bonds (distance) C4'-P energy: -78.358 bonds (distance) P-C4' energy: -83.415 flat angles C4'-P-C4' energy: -97.772 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1197.682525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.682525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.340710 (E_RNA) where: Base-Base interactions energy: -790.213 where: short stacking energy: -340.553 Base-Backbone interact. energy: -0.578 local terms energy: -410.549412 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -94.523 flat angles C4'-P-C4' energy: -88.850 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1121.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.697316 (E_RNA) where: Base-Base interactions energy: -756.939 where: short stacking energy: -303.835 Base-Backbone interact. energy: -1.510 local terms energy: -365.248129 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -71.803 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1069.890935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.890935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.250834 (E_RNA) where: Base-Base interactions energy: -740.867 where: short stacking energy: -298.139 Base-Backbone interact. energy: -1.733 local terms energy: -328.650602 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1590.068518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.068518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.991312 (E_RNA) where: Base-Base interactions energy: -1098.009 where: short stacking energy: -454.475 Base-Backbone interact. energy: -0.654 local terms energy: -492.328426 where: bonds (distance) C4'-P energy: -92.438 bonds (distance) P-C4' energy: -97.352 flat angles C4'-P-C4' energy: -100.865 flat angles P-C4'-P energy: -72.625 tors. eta vs tors. theta energy: -129.048 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1531.842768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.842768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.724703 (E_RNA) where: Base-Base interactions energy: -1052.839 where: short stacking energy: -471.489 Base-Backbone interact. energy: -1.190 local terms energy: -481.695887 where: bonds (distance) C4'-P energy: -99.360 bonds (distance) P-C4' energy: -90.901 flat angles C4'-P-C4' energy: -93.024 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -139.426 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1505.555424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.555424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.240262 (E_RNA) where: Base-Base interactions energy: -1034.220 where: short stacking energy: -435.338 Base-Backbone interact. energy: -3.635 local terms energy: -470.385216 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -89.754 flat angles C4'-P-C4' energy: -104.275 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -129.032 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1389.287772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.287772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.927990 (E_RNA) where: Base-Base interactions energy: -936.747 where: short stacking energy: -416.688 Base-Backbone interact. energy: -0.843 local terms energy: -453.338067 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -100.361 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -124.260 Dist. restrs. and SS energy: 1.640 (S_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: -1333.423824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.160176 (E_RNA) where: Base-Base interactions energy: -925.210 where: short stacking energy: -413.923 Base-Backbone interact. energy: 0.178 local terms energy: -411.128772 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -76.608 flat angles C4'-P-C4' energy: -93.640 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -113.414 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1280.931741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.931741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.923044 (E_RNA) where: Base-Base interactions energy: -873.295 where: short stacking energy: -390.422 Base-Backbone interact. energy: -0.801 local terms energy: -408.827255 where: bonds (distance) C4'-P energy: -80.429 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -90.721 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -102.501 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1230.613822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.613822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.120368 (E_RNA) where: Base-Base interactions energy: -840.705 where: short stacking energy: -368.008 Base-Backbone interact. energy: -1.201 local terms energy: -391.213719 where: bonds (distance) C4'-P energy: -79.649 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -61.796 tors. eta vs tors. theta energy: -88.556 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1207.865077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.865077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.630162 (E_RNA) where: Base-Base interactions energy: -831.271 where: short stacking energy: -342.442 Base-Backbone interact. energy: -1.516 local terms energy: -376.843118 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -91.535 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1134.143268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.143268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.395154 (E_RNA) where: Base-Base interactions energy: -798.232 where: short stacking energy: -325.267 Base-Backbone interact. energy: 0.147 local terms energy: -337.310544 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -83.073 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1061.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.333902 (E_RNA) where: Base-Base interactions energy: -716.077 where: short stacking energy: -284.086 Base-Backbone interact. energy: -0.430 local terms energy: -345.827252 where: bonds (distance) C4'-P energy: -74.745 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1584.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.784953 (E_RNA) where: Base-Base interactions energy: -1098.066 where: short stacking energy: -458.238 Base-Backbone interact. energy: -1.957 local terms energy: -485.762213 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -106.295 flat angles C4'-P-C4' energy: -109.759 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -130.572 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1528.655309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.761881 (E_RNA) where: Base-Base interactions energy: -1034.651 where: short stacking energy: -457.101 Base-Backbone interact. energy: -3.015 local terms energy: -493.095985 where: bonds (distance) C4'-P energy: -98.038 bonds (distance) P-C4' energy: -90.500 flat angles C4'-P-C4' energy: -106.193 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -132.593 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1531.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.748443 (E_RNA) where: Base-Base interactions energy: -1051.937 where: short stacking energy: -424.770 Base-Backbone interact. energy: -3.266 local terms energy: -477.545900 where: bonds (distance) C4'-P energy: -91.090 bonds (distance) P-C4' energy: -90.942 flat angles C4'-P-C4' energy: -95.697 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -133.807 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1399.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.859789 (E_RNA) where: Base-Base interactions energy: -945.767 where: short stacking energy: -427.901 Base-Backbone interact. energy: -0.442 local terms energy: -454.650775 where: bonds (distance) C4'-P energy: -86.532 bonds (distance) P-C4' energy: -86.335 flat angles C4'-P-C4' energy: -91.744 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -120.681 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1390.975551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.975551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.545116 (E_RNA) where: Base-Base interactions energy: -966.798 where: short stacking energy: -405.819 Base-Backbone interact. energy: -0.450 local terms energy: -426.297026 where: bonds (distance) C4'-P energy: -85.764 bonds (distance) P-C4' energy: -81.230 flat angles C4'-P-C4' energy: -92.713 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -112.513 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1269.213590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.213590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.926233 (E_RNA) where: Base-Base interactions energy: -874.171 where: short stacking energy: -357.652 Base-Backbone interact. energy: -0.809 local terms energy: -395.945861 where: bonds (distance) C4'-P energy: -86.350 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. 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: -1249.150808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.150808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.187905 (E_RNA) where: Base-Base interactions energy: -878.851 where: short stacking energy: -365.243 Base-Backbone interact. energy: 1.564 local terms energy: -373.901661 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -90.397 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1221.129154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.129154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.715503 (E_RNA) where: Base-Base interactions energy: -822.092 where: short stacking energy: -375.580 Base-Backbone interact. energy: -0.107 local terms energy: -400.516494 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -78.536 flat angles C4'-P-C4' energy: -85.963 flat angles P-C4'-P energy: -67.412 tors. eta vs tors. theta energy: -105.670 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1123.194650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.194650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.984599 (E_RNA) where: Base-Base interactions energy: -775.222 where: short stacking energy: -333.904 Base-Backbone interact. energy: 0.599 local terms energy: -350.362105 where: bonds (distance) C4'-P energy: -71.557 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1051.949730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.949730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.664106 (E_RNA) where: Base-Base interactions energy: -727.298 where: short stacking energy: -301.624 Base-Backbone interact. energy: 0.543 local terms energy: -331.909855 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -69.080 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -57.969 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1561.922662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.922662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.182894 (E_RNA) where: Base-Base interactions energy: -1099.868 where: short stacking energy: -461.611 Base-Backbone interact. energy: -4.413 local terms energy: -458.902271 where: bonds (distance) C4'-P energy: -84.313 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -108.173 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1571.177159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.177159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.405242 (E_RNA) where: Base-Base interactions energy: -1092.909 where: short stacking energy: -450.458 Base-Backbone interact. energy: -1.975 local terms energy: -478.521479 where: bonds (distance) C4'-P energy: -75.881 bonds (distance) P-C4' energy: -91.039 flat angles C4'-P-C4' energy: -103.972 flat angles P-C4'-P energy: -76.363 tors. eta vs tors. theta energy: -131.266 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1513.833153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.833153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.576806 (E_RNA) where: Base-Base interactions energy: -1036.416 where: short stacking energy: -459.653 Base-Backbone interact. energy: -0.352 local terms energy: -477.808400 where: bonds (distance) C4'-P energy: -85.708 bonds (distance) P-C4' energy: -100.670 flat angles C4'-P-C4' energy: -99.361 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -137.890 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1426.684638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.684638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.019138 (E_RNA) where: Base-Base interactions energy: -957.526 where: short stacking energy: -430.961 Base-Backbone interact. energy: -0.911 local terms energy: -469.581908 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -88.998 flat angles C4'-P-C4' energy: -98.981 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -126.319 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1348.868211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.868211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.938035 (E_RNA) where: Base-Base interactions energy: -897.984 where: short stacking energy: -402.470 Base-Backbone interact. energy: -2.486 local terms energy: -449.467512 where: bonds (distance) C4'-P energy: -91.685 bonds (distance) P-C4' energy: -83.097 flat angles C4'-P-C4' energy: -102.517 flat angles P-C4'-P energy: -61.698 tors. eta vs tors. theta energy: -110.470 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1325.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.098778 (E_RNA) where: Base-Base interactions energy: -895.542 where: short stacking energy: -370.323 Base-Backbone interact. energy: -2.341 local terms energy: -429.215021 where: bonds (distance) C4'-P energy: -75.910 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -104.374 flat angles P-C4'-P energy: -61.284 tors. eta vs tors. theta energy: -102.873 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1258.229940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.229940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.078568 (E_RNA) where: Base-Base interactions energy: -865.416 where: short stacking energy: -356.982 Base-Backbone interact. energy: 2.205 local terms energy: -397.866938 where: bonds (distance) C4'-P energy: -81.634 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -93.119 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -98.417 Dist. restrs. and SS energy: 2.849 (S_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: 363 Temperature: 1.250000 Total energy: -1236.310977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.310977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.274784 (E_RNA) where: Base-Base interactions energy: -867.918 where: short stacking energy: -347.498 Base-Backbone interact. energy: 0.656 local terms energy: -370.012275 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -58.608 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1118.904557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.904557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.793120 (E_RNA) where: Base-Base interactions energy: -791.011 where: short stacking energy: -327.556 Base-Backbone interact. energy: -2.229 local terms energy: -329.553212 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1065.521511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.521511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.645613 (E_RNA) where: Base-Base interactions energy: -729.741 where: short stacking energy: -293.881 Base-Backbone interact. energy: -2.376 local terms energy: -335.528019 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -72.704 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1585.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.451627 (E_RNA) where: Base-Base interactions energy: -1099.292 where: short stacking energy: -473.397 Base-Backbone interact. energy: -1.224 local terms energy: -486.935536 where: bonds (distance) C4'-P energy: -94.905 bonds (distance) P-C4' energy: -89.080 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -71.912 tors. eta vs tors. theta energy: -126.412 Dist. restrs. and SS energy: 1.865 (S_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: 364 Temperature: 0.950000 Total energy: -1560.640714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.640714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.879274 (E_RNA) where: Base-Base interactions energy: -1092.935 where: short stacking energy: -463.053 Base-Backbone interact. energy: -0.613 local terms energy: -468.330920 where: bonds (distance) C4'-P energy: -90.607 bonds (distance) P-C4' energy: -88.751 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -62.926 tors. eta vs tors. theta energy: -129.507 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1486.260091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.260091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.789305 (E_RNA) where: Base-Base interactions energy: -1025.735 where: short stacking energy: -420.584 Base-Backbone interact. energy: -2.595 local terms energy: -459.459152 where: bonds (distance) C4'-P energy: -85.979 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -93.430 flat angles P-C4'-P energy: -65.271 tors. eta vs tors. theta energy: -127.149 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1407.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.686433 (E_RNA) where: Base-Base interactions energy: -957.138 where: short stacking energy: -416.659 Base-Backbone interact. energy: -0.162 local terms energy: -452.386580 where: bonds (distance) C4'-P energy: -75.307 bonds (distance) P-C4' energy: -91.754 flat angles C4'-P-C4' energy: -95.036 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -124.745 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1322.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.817701 (E_RNA) where: Base-Base interactions energy: -912.033 where: short stacking energy: -391.223 Base-Backbone interact. energy: -1.862 local terms energy: -410.922600 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -94.234 flat angles C4'-P-C4' energy: -100.949 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -100.374 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1267.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.565201 (E_RNA) where: Base-Base interactions energy: -867.498 where: short stacking energy: -391.812 Base-Backbone interact. energy: -3.859 local terms energy: -398.208362 where: bonds (distance) C4'-P energy: -82.391 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -87.872 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -106.793 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1281.955590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.955590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.470601 (E_RNA) where: Base-Base interactions energy: -878.423 where: short stacking energy: -374.605 Base-Backbone interact. energy: 1.019 local terms energy: -407.066282 where: bonds (distance) C4'-P energy: -84.470 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -103.022 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1207.422187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.422187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.721433 (E_RNA) where: Base-Base interactions energy: -827.612 where: short stacking energy: -352.364 Base-Backbone interact. energy: -0.884 local terms energy: -380.225448 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1084.110690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.110690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.554129 (E_RNA) where: Base-Base interactions energy: -757.580 where: short stacking energy: -295.055 Base-Backbone interact. energy: -1.548 local terms energy: -325.426134 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -69.102 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1104.797649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.797649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.298576 (E_RNA) where: Base-Base interactions energy: -761.481 where: short stacking energy: -324.989 Base-Backbone interact. energy: -1.228 local terms energy: -343.589194 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -76.565 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -83.294 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1558.657552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.657552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.527071 (E_RNA) where: Base-Base interactions energy: -1082.629 where: short stacking energy: -449.240 Base-Backbone interact. energy: 0.269 local terms energy: -477.166418 where: bonds (distance) C4'-P energy: -87.457 bonds (distance) P-C4' energy: -93.178 flat angles C4'-P-C4' energy: -104.367 flat angles P-C4'-P energy: -66.644 tors. eta vs tors. theta energy: -125.519 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1566.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.478634 (E_RNA) where: Base-Base interactions energy: -1118.237 where: short stacking energy: -467.821 Base-Backbone interact. energy: 0.332 local terms energy: -449.573633 where: bonds (distance) C4'-P energy: -80.793 bonds (distance) P-C4' energy: -87.410 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -128.740 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1480.510633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.510633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.353299 (E_RNA) where: Base-Base interactions energy: -995.664 where: short stacking energy: -439.547 Base-Backbone interact. energy: -1.916 local terms energy: -484.773062 where: bonds (distance) C4'-P energy: -97.494 bonds (distance) P-C4' energy: -88.925 flat angles C4'-P-C4' energy: -103.424 flat angles P-C4'-P energy: -64.641 tors. eta vs tors. theta energy: -130.290 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1420.908287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.908287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.956872 (E_RNA) where: Base-Base interactions energy: -955.651 where: short stacking energy: -432.521 Base-Backbone interact. energy: 2.696 local terms energy: -471.001136 where: bonds (distance) C4'-P energy: -81.314 bonds (distance) P-C4' energy: -92.689 flat angles C4'-P-C4' energy: -102.978 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -131.703 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1348.164479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.164479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.354940 (E_RNA) where: Base-Base interactions energy: -924.517 where: short stacking energy: -397.346 Base-Backbone interact. energy: 0.810 local terms energy: -425.647470 where: bonds (distance) C4'-P energy: -86.699 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -90.941 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -110.806 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1267.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.856451 (E_RNA) where: Base-Base interactions energy: -857.071 where: short stacking energy: -359.953 Base-Backbone interact. energy: -1.420 local terms energy: -410.365321 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -94.791 flat angles C4'-P-C4' energy: -96.136 flat angles P-C4'-P energy: -66.597 tors. eta vs tors. theta energy: -92.156 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1248.763329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.763329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.502969 (E_RNA) where: Base-Base interactions energy: -869.577 where: short stacking energy: -357.515 Base-Backbone interact. energy: 0.721 local terms energy: -381.646791 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -81.528 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1190.092352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.092352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.072990 (E_RNA) where: Base-Base interactions energy: -816.234 where: short stacking energy: -338.166 Base-Backbone interact. energy: -1.466 local terms energy: -376.372422 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -84.236 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -94.572 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1105.168265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.168265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.878581 (E_RNA) where: Base-Base interactions energy: -758.576 where: short stacking energy: -315.062 Base-Backbone interact. energy: 3.675 local terms energy: -351.977833 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -86.645 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1088.168134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.168134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.420446 (E_RNA) where: Base-Base interactions energy: -743.177 where: short stacking energy: -312.693 Base-Backbone interact. energy: -0.754 local terms energy: -345.489441 where: bonds (distance) C4'-P energy: -74.151 bonds (distance) P-C4' energy: -79.104 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1605.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.715475 (E_RNA) where: Base-Base interactions energy: -1122.488 where: short stacking energy: -473.980 Base-Backbone interact. energy: -1.430 local terms energy: -482.796927 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -107.004 flat angles P-C4'-P energy: -72.433 tors. eta vs tors. theta energy: -136.790 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1541.269768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.269768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.802973 (E_RNA) where: Base-Base interactions energy: -1073.500 where: short stacking energy: -446.192 Base-Backbone interact. energy: -1.614 local terms energy: -467.688999 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -101.647 flat angles P-C4'-P energy: -65.887 tors. eta vs tors. theta energy: -124.595 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1476.612611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.612611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.958170 (E_RNA) where: Base-Base interactions energy: -1032.548 where: short stacking energy: -441.731 Base-Backbone interact. energy: -1.064 local terms energy: -444.345970 where: bonds (distance) C4'-P energy: -85.110 bonds (distance) P-C4' energy: -87.330 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -124.314 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1413.111632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.041206 (E_RNA) where: Base-Base interactions energy: -972.614 where: short stacking energy: -425.360 Base-Backbone interact. energy: -1.643 local terms energy: -440.784795 where: bonds (distance) C4'-P energy: -92.906 bonds (distance) P-C4' energy: -81.288 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -118.345 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1323.507819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.507819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.022085 (E_RNA) where: Base-Base interactions energy: -872.270 where: short stacking energy: -374.396 Base-Backbone interact. energy: -2.744 local terms energy: -450.007936 where: bonds (distance) C4'-P energy: -84.429 bonds (distance) P-C4' energy: -99.877 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -64.433 tors. eta vs tors. theta energy: -105.318 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1254.098327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.098327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.385309 (E_RNA) where: Base-Base interactions energy: -846.794 where: short stacking energy: -361.100 Base-Backbone interact. energy: -0.047 local terms energy: -408.543725 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -94.047 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1254.457128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.457128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.907894 (E_RNA) where: Base-Base interactions energy: -846.372 where: short stacking energy: -334.784 Base-Backbone interact. energy: 0.886 local terms energy: -411.421124 where: bonds (distance) C4'-P energy: -79.631 bonds (distance) P-C4' energy: -86.402 flat angles C4'-P-C4' energy: -90.123 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1191.834570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.834570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.458860 (E_RNA) where: Base-Base interactions energy: -815.983 where: short stacking energy: -346.310 Base-Backbone interact. energy: 0.299 local terms energy: -378.775246 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -82.114 flat angles C4'-P-C4' energy: -95.295 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1105.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.180550 (E_RNA) where: Base-Base interactions energy: -758.040 where: short stacking energy: -321.803 Base-Backbone interact. energy: -1.668 local terms energy: -350.472074 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1109.201628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.201628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.988313 (E_RNA) where: Base-Base interactions energy: -753.784 where: short stacking energy: -313.594 Base-Backbone interact. energy: -1.797 local terms energy: -355.406917 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1600.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.434115 (E_RNA) where: Base-Base interactions energy: -1111.184 where: short stacking energy: -453.119 Base-Backbone interact. energy: 0.511 local terms energy: -490.761307 where: bonds (distance) C4'-P energy: -82.244 bonds (distance) P-C4' energy: -86.391 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -89.113 tors. eta vs tors. theta energy: -131.301 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1522.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.745942 (E_RNA) where: Base-Base interactions energy: -1051.725 where: short stacking energy: -445.289 Base-Backbone interact. energy: -1.183 local terms energy: -469.838424 where: bonds (distance) C4'-P energy: -93.960 bonds (distance) P-C4' energy: -84.274 flat angles C4'-P-C4' energy: -90.469 flat angles P-C4'-P energy: -75.338 tors. eta vs tors. theta energy: -125.798 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1473.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.480489 (E_RNA) where: Base-Base interactions energy: -1010.657 where: short stacking energy: -432.716 Base-Backbone interact. energy: -0.988 local terms energy: -462.835836 where: bonds (distance) C4'-P energy: -88.045 bonds (distance) P-C4' energy: -90.951 flat angles C4'-P-C4' energy: -105.437 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -119.546 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1377.425697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.425697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.984260 (E_RNA) where: Base-Base interactions energy: -938.708 where: short stacking energy: -405.194 Base-Backbone interact. energy: -0.713 local terms energy: -439.563411 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -90.345 flat angles C4'-P-C4' energy: -100.726 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -110.646 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1379.017312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.017312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.394517 (E_RNA) where: Base-Base interactions energy: -949.738 where: short stacking energy: -397.732 Base-Backbone interact. energy: -0.806 local terms energy: -429.850289 where: bonds (distance) C4'-P energy: -90.691 bonds (distance) P-C4' energy: -90.409 flat angles C4'-P-C4' energy: -90.027 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. 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: -1267.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.275316 (E_RNA) where: Base-Base interactions energy: -870.914 where: short stacking energy: -377.380 Base-Backbone interact. energy: -2.549 local terms energy: -396.811941 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -87.624 flat angles P-C4'-P energy: -56.296 tors. eta vs tors. theta energy: -101.700 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1202.646054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.646054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.043880 (E_RNA) where: Base-Base interactions energy: -814.125 where: short stacking energy: -339.129 Base-Backbone interact. energy: -2.000 local terms energy: -388.918231 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -98.648 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -93.437 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1179.574304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.574304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.190037 (E_RNA) where: Base-Base interactions energy: -818.977 where: short stacking energy: -341.043 Base-Backbone interact. energy: -2.093 local terms energy: -360.119409 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -76.726 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -98.539 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1101.108781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.108781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.681925 (E_RNA) where: Base-Base interactions energy: -746.735 where: short stacking energy: -309.675 Base-Backbone interact. energy: -1.923 local terms energy: -358.023354 where: bonds (distance) C4'-P energy: -75.464 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -82.302 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1110.963662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.963662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.413158 (E_RNA) where: Base-Base interactions energy: -751.487 where: short stacking energy: -319.344 Base-Backbone interact. energy: -0.273 local terms energy: -360.653591 where: bonds (distance) C4'-P energy: -80.550 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -81.847 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1616.410086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.410086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.106160 (E_RNA) where: Base-Base interactions energy: -1130.042 where: short stacking energy: -462.138 Base-Backbone interact. energy: 0.132 local terms energy: -487.195989 where: bonds (distance) C4'-P energy: -93.707 bonds (distance) P-C4' energy: -77.479 flat angles C4'-P-C4' energy: -104.780 flat angles P-C4'-P energy: -77.271 tors. eta vs tors. theta energy: -133.960 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1558.485229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.485229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.063383 (E_RNA) where: Base-Base interactions energy: -1078.529 where: short stacking energy: -464.253 Base-Backbone interact. energy: -2.854 local terms energy: -479.680518 where: bonds (distance) C4'-P energy: -81.703 bonds (distance) P-C4' energy: -92.840 flat angles C4'-P-C4' energy: -99.326 flat angles P-C4'-P energy: -68.638 tors. eta vs tors. theta energy: -137.174 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1470.321719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.321719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.197666 (E_RNA) where: Base-Base interactions energy: -1022.172 where: short stacking energy: -440.338 Base-Backbone interact. energy: -1.556 local terms energy: -447.469472 where: bonds (distance) C4'-P energy: -85.086 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -95.824 flat angles P-C4'-P energy: -70.318 tors. eta vs tors. theta energy: -115.352 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1349.111150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.111150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.135038 (E_RNA) where: Base-Base interactions energy: -930.217 where: short stacking energy: -410.346 Base-Backbone interact. energy: -2.818 local terms energy: -417.099520 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -82.909 flat angles C4'-P-C4' energy: -101.426 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -108.217 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1365.567209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.567209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.099733 (E_RNA) where: Base-Base interactions energy: -935.391 where: short stacking energy: -400.647 Base-Backbone interact. energy: -3.614 local terms energy: -428.094769 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -89.621 flat angles C4'-P-C4' energy: -97.984 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -104.144 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1287.294573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.294573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.149044 (E_RNA) where: Base-Base interactions energy: -885.026 where: short stacking energy: -377.566 Base-Backbone interact. energy: -1.033 local terms energy: -403.089483 where: bonds (distance) C4'-P energy: -75.847 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -99.334 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -96.260 Dist. restrs. and SS energy: 1.854 (S_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: 368 Temperature: 1.200000 Total energy: -1207.363355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.531738 (E_RNA) where: Base-Base interactions energy: -833.278 where: short stacking energy: -370.891 Base-Backbone interact. energy: -0.761 local terms energy: -374.493090 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -89.420 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1189.534322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.534322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.263342 (E_RNA) where: Base-Base interactions energy: -819.525 where: short stacking energy: -332.594 Base-Backbone interact. energy: -2.447 local terms energy: -371.291145 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -95.076 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1133.940743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.940743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.850423 (E_RNA) where: Base-Base interactions energy: -800.118 where: short stacking energy: -329.028 Base-Backbone interact. energy: -1.570 local terms energy: -336.163270 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1115.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.035403 (E_RNA) where: Base-Base interactions energy: -760.256 where: short stacking energy: -323.341 Base-Backbone interact. energy: -2.028 local terms energy: -356.751365 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -80.052 flat angles C4'-P-C4' energy: -82.675 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: 3.406 (S_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: -1643.997215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.120260 (E_RNA) where: Base-Base interactions energy: -1154.983 where: short stacking energy: -485.395 Base-Backbone interact. energy: -0.888 local terms energy: -490.249803 where: bonds (distance) C4'-P energy: -85.792 bonds (distance) P-C4' energy: -92.171 flat angles C4'-P-C4' energy: -105.025 flat angles P-C4'-P energy: -77.241 tors. eta vs tors. theta energy: -130.022 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1531.881298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.881298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.558284 (E_RNA) where: Base-Base interactions energy: -1040.293 where: short stacking energy: -451.441 Base-Backbone interact. energy: -1.273 local terms energy: -492.992682 where: bonds (distance) C4'-P energy: -93.423 bonds (distance) P-C4' energy: -88.937 flat angles C4'-P-C4' energy: -102.544 flat angles P-C4'-P energy: -74.882 tors. eta vs tors. theta energy: -133.207 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1463.368204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.368204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.235907 (E_RNA) where: Base-Base interactions energy: -1030.196 where: short stacking energy: -432.714 Base-Backbone interact. energy: -1.962 local terms energy: -432.077720 where: bonds (distance) C4'-P energy: -77.678 bonds (distance) P-C4' energy: -84.267 flat angles C4'-P-C4' energy: -97.735 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -113.765 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1373.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.014892 (E_RNA) where: Base-Base interactions energy: -940.197 where: short stacking energy: -418.135 Base-Backbone interact. energy: -0.624 local terms energy: -433.194071 where: bonds (distance) C4'-P energy: -81.857 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -90.729 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -122.481 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1317.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.374642 (E_RNA) where: Base-Base interactions energy: -900.129 where: short stacking energy: -378.983 Base-Backbone interact. energy: 2.799 local terms energy: -423.044631 where: bonds (distance) C4'-P energy: -77.595 bonds (distance) P-C4' energy: -101.772 flat angles C4'-P-C4' energy: -89.634 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -98.776 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1291.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.623581 (E_RNA) where: Base-Base interactions energy: -877.368 where: short stacking energy: -381.526 Base-Backbone interact. energy: -1.397 local terms energy: -413.859491 where: bonds (distance) C4'-P energy: -75.943 bonds (distance) P-C4' energy: -91.195 flat angles C4'-P-C4' energy: -95.345 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -96.675 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1240.467689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.467689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.480873 (E_RNA) where: Base-Base interactions energy: -861.013 where: short stacking energy: -347.532 Base-Backbone interact. energy: -0.224 local terms energy: -380.244215 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -89.039 flat angles C4'-P-C4' energy: -88.032 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1140.440351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.440351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.434104 (E_RNA) where: Base-Base interactions energy: -766.550 where: short stacking energy: -328.048 Base-Backbone interact. energy: 1.055 local terms energy: -377.939022 where: bonds (distance) C4'-P energy: -83.090 bonds (distance) P-C4' energy: -72.238 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1162.805217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.805217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.580679 (E_RNA) where: Base-Base interactions energy: -821.054 where: short stacking energy: -352.439 Base-Backbone interact. energy: 3.363 local terms energy: -348.890071 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1082.632793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.632793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.215126 (E_RNA) where: Base-Base interactions energy: -749.370 where: short stacking energy: -308.648 Base-Backbone interact. energy: -1.586 local terms energy: -332.258699 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -80.640 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1617.567258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.567258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.890196 (E_RNA) where: Base-Base interactions energy: -1104.414 where: short stacking energy: -473.920 Base-Backbone interact. energy: -0.488 local terms energy: -513.988582 where: bonds (distance) C4'-P energy: -105.678 bonds (distance) P-C4' energy: -94.929 flat angles C4'-P-C4' energy: -96.287 flat angles P-C4'-P energy: -82.080 tors. eta vs tors. theta energy: -135.016 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1508.511496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.511496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.698333 (E_RNA) where: Base-Base interactions energy: -1038.872 where: short stacking energy: -438.244 Base-Backbone interact. energy: -0.218 local terms energy: -470.608504 where: bonds (distance) C4'-P energy: -92.559 bonds (distance) P-C4' energy: -91.874 flat angles C4'-P-C4' energy: -97.622 flat angles P-C4'-P energy: -64.840 tors. eta vs tors. theta energy: -123.714 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1454.646261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.336874 (E_RNA) where: Base-Base interactions energy: -1026.643 where: short stacking energy: -431.329 Base-Backbone interact. energy: -0.549 local terms energy: -429.144212 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -95.085 flat angles C4'-P-C4' energy: -85.269 flat angles P-C4'-P energy: -67.785 tors. eta vs tors. theta energy: -105.328 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1408.475799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.475799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.757116 (E_RNA) where: Base-Base interactions energy: -959.921 where: short stacking energy: -423.995 Base-Backbone interact. energy: -0.850 local terms energy: -449.985797 where: bonds (distance) C4'-P energy: -79.128 bonds (distance) P-C4' energy: -88.669 flat angles C4'-P-C4' energy: -102.326 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1329.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.357060 (E_RNA) where: Base-Base interactions energy: -901.472 where: short stacking energy: -409.872 Base-Backbone interact. energy: -2.029 local terms energy: -428.855631 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -97.908 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -117.281 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1308.474007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.474007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.185399 (E_RNA) where: Base-Base interactions energy: -908.702 where: short stacking energy: -385.842 Base-Backbone interact. energy: -0.627 local terms energy: -400.856451 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -77.811 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -103.737 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1225.965754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.965754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.167648 (E_RNA) where: Base-Base interactions energy: -840.376 where: short stacking energy: -358.817 Base-Backbone interact. energy: -0.274 local terms energy: -388.517958 where: bonds (distance) C4'-P energy: -76.722 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -91.254 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1124.064337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.064337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.260305 (E_RNA) where: Base-Base interactions energy: -775.377 where: short stacking energy: -325.582 Base-Backbone interact. energy: 4.442 local terms energy: -354.325973 where: bonds (distance) C4'-P energy: -75.333 bonds (distance) P-C4' energy: -83.994 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1164.269532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.269532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.498003 (E_RNA) where: Base-Base interactions energy: -824.612 where: short stacking energy: -347.435 Base-Backbone interact. energy: -1.404 local terms energy: -340.481950 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1117.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.000103 (E_RNA) where: Base-Base interactions energy: -773.927 where: short stacking energy: -319.160 Base-Backbone interact. energy: -1.471 local terms energy: -345.602213 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: 3.135 (S_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: 371 Temperature: 0.900000 Total energy: -1588.990078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.990078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.651099 (E_RNA) where: Base-Base interactions energy: -1098.209 where: short stacking energy: -467.120 Base-Backbone interact. energy: -1.757 local terms energy: -491.685238 where: bonds (distance) C4'-P energy: -98.684 bonds (distance) P-C4' energy: -88.667 flat angles C4'-P-C4' energy: -95.084 flat angles P-C4'-P energy: -79.122 tors. eta vs tors. theta energy: -130.128 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1515.527664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.527664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.985349 (E_RNA) where: Base-Base interactions energy: -1025.860 where: short stacking energy: -452.362 Base-Backbone interact. energy: -0.882 local terms energy: -490.242628 where: bonds (distance) C4'-P energy: -98.726 bonds (distance) P-C4' energy: -88.510 flat angles C4'-P-C4' energy: -105.471 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1470.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.493835 (E_RNA) where: Base-Base interactions energy: -1012.525 where: short stacking energy: -430.394 Base-Backbone interact. energy: 1.287 local terms energy: -460.255824 where: bonds (distance) C4'-P energy: -91.102 bonds (distance) P-C4' energy: -91.450 flat angles C4'-P-C4' energy: -105.069 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -114.399 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1404.736518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.736518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.343625 (E_RNA) where: Base-Base interactions energy: -972.677 where: short stacking energy: -403.340 Base-Backbone interact. energy: -0.190 local terms energy: -433.476291 where: bonds (distance) C4'-P energy: -81.574 bonds (distance) P-C4' energy: -87.793 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -61.826 tors. eta vs tors. theta energy: -120.262 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1326.631893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.631893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.691259 (E_RNA) where: Base-Base interactions energy: -905.259 where: short stacking energy: -399.459 Base-Backbone interact. energy: 0.165 local terms energy: -423.597137 where: bonds (distance) C4'-P energy: -79.481 bonds (distance) P-C4' energy: -85.900 flat angles C4'-P-C4' energy: -91.570 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -107.198 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1268.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.561137 (E_RNA) where: Base-Base interactions energy: -882.650 where: short stacking energy: -395.911 Base-Backbone interact. energy: -1.181 local terms energy: -387.730329 where: bonds (distance) C4'-P energy: -71.369 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -88.942 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1226.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.557675 (E_RNA) where: Base-Base interactions energy: -850.290 where: short stacking energy: -353.208 Base-Backbone interact. energy: 0.193 local terms energy: -377.460713 where: bonds (distance) C4'-P energy: -85.004 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1164.677896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.677896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.409626 (E_RNA) where: Base-Base interactions energy: -815.395 where: short stacking energy: -328.769 Base-Backbone interact. energy: -1.458 local terms energy: -348.557342 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1113.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.209876 (E_RNA) where: Base-Base interactions energy: -778.436 where: short stacking energy: -306.524 Base-Backbone interact. energy: 1.948 local terms energy: -338.721880 where: bonds (distance) C4'-P energy: -76.083 bonds (distance) P-C4' energy: -68.577 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1101.321759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.321759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.920802 (E_RNA) where: Base-Base interactions energy: -747.379 where: short stacking energy: -283.602 Base-Backbone interact. energy: -4.507 local terms energy: -353.035314 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -54.190 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1609.913157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.913157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.551731 (E_RNA) where: Base-Base interactions energy: -1108.068 where: short stacking energy: -459.091 Base-Backbone interact. energy: -4.448 local terms energy: -499.035568 where: bonds (distance) C4'-P energy: -96.211 bonds (distance) P-C4' energy: -100.427 flat angles C4'-P-C4' energy: -101.078 flat angles P-C4'-P energy: -74.595 tors. eta vs tors. theta energy: -126.725 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1528.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.068164 (E_RNA) where: Base-Base interactions energy: -1046.419 where: short stacking energy: -450.115 Base-Backbone interact. energy: -1.176 local terms energy: -482.473054 where: bonds (distance) C4'-P energy: -95.720 bonds (distance) P-C4' energy: -90.369 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -139.308 Dist. restrs. and SS energy: 1.791 (S_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: 372 Temperature: 1.000000 Total energy: -1511.684483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.684483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.575686 (E_RNA) where: Base-Base interactions energy: -1039.585 where: short stacking energy: -445.082 Base-Backbone interact. energy: 1.899 local terms energy: -475.889406 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -98.836 flat angles C4'-P-C4' energy: -103.713 flat angles P-C4'-P energy: -65.068 tors. eta vs tors. theta energy: -126.492 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1393.948532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.948532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.729607 (E_RNA) where: Base-Base interactions energy: -973.459 where: short stacking energy: -401.614 Base-Backbone interact. energy: -1.176 local terms energy: -420.094761 where: bonds (distance) C4'-P energy: -75.240 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -81.049 flat angles P-C4'-P energy: -66.106 tors. eta vs tors. theta energy: -111.229 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1353.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.550117 (E_RNA) where: Base-Base interactions energy: -913.169 where: short stacking energy: -403.334 Base-Backbone interact. energy: -0.132 local terms energy: -441.248770 where: bonds (distance) C4'-P energy: -78.702 bonds (distance) P-C4' energy: -89.904 flat angles C4'-P-C4' energy: -94.856 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -116.765 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1298.071584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.071584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.399867 (E_RNA) where: Base-Base interactions energy: -904.697 where: short stacking energy: -390.855 Base-Backbone interact. energy: -1.301 local terms energy: -394.401939 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -84.826 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -105.215 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1228.052945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.052945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.700840 (E_RNA) where: Base-Base interactions energy: -825.066 where: short stacking energy: -357.439 Base-Backbone interact. energy: -0.994 local terms energy: -402.640893 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -89.335 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -96.849 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1196.319031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.319031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.591884 (E_RNA) where: Base-Base interactions energy: -812.009 where: short stacking energy: -334.369 Base-Backbone interact. energy: 0.807 local terms energy: -388.389702 where: bonds (distance) C4'-P energy: -74.226 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1126.617036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.617036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.326555 (E_RNA) where: Base-Base interactions energy: -769.846 where: short stacking energy: -314.480 Base-Backbone interact. energy: -2.941 local terms energy: -355.540236 where: bonds (distance) C4'-P energy: -74.266 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -88.739 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -77.245 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1090.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.853301 (E_RNA) where: Base-Base interactions energy: -735.428 where: short stacking energy: -315.016 Base-Backbone interact. energy: -2.425 local terms energy: -355.999560 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -92.389 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1619.811175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.811175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.309619 (E_RNA) where: Base-Base interactions energy: -1125.525 where: short stacking energy: -451.324 Base-Backbone interact. energy: -1.865 local terms energy: -494.919719 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -84.841 flat angles C4'-P-C4' energy: -103.987 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -136.308 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1531.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.849511 (E_RNA) where: Base-Base interactions energy: -1030.569 where: short stacking energy: -459.649 Base-Backbone interact. energy: -0.066 local terms energy: -502.214324 where: bonds (distance) C4'-P energy: -92.810 bonds (distance) P-C4' energy: -96.377 flat angles C4'-P-C4' energy: -100.551 flat angles P-C4'-P energy: -77.174 tors. eta vs tors. theta energy: -135.303 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1464.085887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.085887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.408496 (E_RNA) where: Base-Base interactions energy: -1041.858 where: short stacking energy: -429.901 Base-Backbone interact. energy: 0.508 local terms energy: -424.058420 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -79.515 flat angles C4'-P-C4' energy: -94.887 flat angles P-C4'-P energy: -70.241 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1395.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.532639 (E_RNA) where: Base-Base interactions energy: -951.861 where: short stacking energy: -404.046 Base-Backbone interact. energy: 0.105 local terms energy: -445.777061 where: bonds (distance) C4'-P energy: -80.032 bonds (distance) P-C4' energy: -95.931 flat angles C4'-P-C4' energy: -90.628 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1364.048256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.048256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.975209 (E_RNA) where: Base-Base interactions energy: -925.542 where: short stacking energy: -389.349 Base-Backbone interact. energy: 1.783 local terms energy: -442.216496 where: bonds (distance) C4'-P energy: -85.638 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -98.912 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -107.863 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1285.870276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.870276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.880465 (E_RNA) where: Base-Base interactions energy: -858.167 where: short stacking energy: -383.486 Base-Backbone interact. energy: -1.452 local terms energy: -427.261241 where: bonds (distance) C4'-P energy: -81.860 bonds (distance) P-C4' energy: -89.187 flat angles C4'-P-C4' energy: -97.735 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -106.129 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1238.836026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.836026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.600726 (E_RNA) where: Base-Base interactions energy: -846.383 where: short stacking energy: -355.812 Base-Backbone interact. energy: -1.274 local terms energy: -392.943795 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -61.525 tors. eta vs tors. theta energy: -95.238 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1160.375312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.375312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.585778 (E_RNA) where: Base-Base interactions energy: -817.649 where: short stacking energy: -367.044 Base-Backbone interact. energy: 0.976 local terms energy: -345.912816 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -75.596 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -91.588 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1162.565340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.565340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.292218 (E_RNA) where: Base-Base interactions energy: -799.395 where: short stacking energy: -322.393 Base-Backbone interact. energy: -0.181 local terms energy: -363.716625 where: bonds (distance) C4'-P energy: -73.458 bonds (distance) P-C4' energy: -88.758 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1048.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.242767 (E_RNA) where: Base-Base interactions energy: -727.630 where: short stacking energy: -298.758 Base-Backbone interact. energy: -1.888 local terms energy: -320.725158 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -82.440 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1625.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.165298 (E_RNA) where: Base-Base interactions energy: -1119.826 where: short stacking energy: -444.196 Base-Backbone interact. energy: -0.686 local terms energy: -505.653410 where: bonds (distance) C4'-P energy: -101.660 bonds (distance) P-C4' energy: -100.014 flat angles C4'-P-C4' energy: -104.768 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -131.079 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1540.527690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.527690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.441337 (E_RNA) where: Base-Base interactions energy: -1059.761 where: short stacking energy: -466.444 Base-Backbone interact. energy: -2.404 local terms energy: -480.275874 where: bonds (distance) C4'-P energy: -90.773 bonds (distance) P-C4' energy: -88.485 flat angles C4'-P-C4' energy: -100.950 flat angles P-C4'-P energy: -63.288 tors. eta vs tors. theta energy: -136.780 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1444.398361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.398361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.060355 (E_RNA) where: Base-Base interactions energy: -1001.688 where: short stacking energy: -441.692 Base-Backbone interact. energy: -1.292 local terms energy: -443.080599 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -89.374 flat angles P-C4'-P energy: -74.422 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1428.419458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.419458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.631255 (E_RNA) where: Base-Base interactions energy: -987.671 where: short stacking energy: -421.532 Base-Backbone interact. energy: -1.360 local terms energy: -441.600010 where: bonds (distance) C4'-P energy: -75.269 bonds (distance) P-C4' energy: -88.586 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -114.674 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1388.548457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.548457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.492030 (E_RNA) where: Base-Base interactions energy: -942.950 where: short stacking energy: -383.878 Base-Backbone interact. energy: -0.613 local terms energy: -445.929448 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -89.980 flat angles C4'-P-C4' energy: -87.964 flat angles P-C4'-P energy: -71.018 tors. eta vs tors. theta energy: -112.689 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1321.632431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.632431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.703160 (E_RNA) where: Base-Base interactions energy: -910.967 where: short stacking energy: -390.300 Base-Backbone interact. energy: -1.442 local terms energy: -410.293643 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -112.592 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1237.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.978854 (E_RNA) where: Base-Base interactions energy: -856.032 where: short stacking energy: -363.364 Base-Backbone interact. energy: -2.171 local terms energy: -380.775839 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1183.173648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.173648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.088841 (E_RNA) where: Base-Base interactions energy: -816.836 where: short stacking energy: -345.460 Base-Backbone interact. energy: -2.264 local terms energy: -365.988803 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -78.394 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1091.964216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.964216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.344695 (E_RNA) where: Base-Base interactions energy: -747.947 where: short stacking energy: -308.651 Base-Backbone interact. energy: 0.494 local terms energy: -345.891573 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -70.485 flat angles C4'-P-C4' energy: -91.566 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1105.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.229448 (E_RNA) where: Base-Base interactions energy: -747.811 where: short stacking energy: -316.498 Base-Backbone interact. energy: -0.959 local terms energy: -359.459437 where: bonds (distance) C4'-P energy: -70.980 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1634.952439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.952439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.058505 (E_RNA) where: Base-Base interactions energy: -1153.654 where: short stacking energy: -468.444 Base-Backbone interact. energy: -1.948 local terms energy: -480.457215 where: bonds (distance) C4'-P energy: -95.706 bonds (distance) P-C4' energy: -87.722 flat angles C4'-P-C4' energy: -100.284 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -132.475 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1463.089942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.089942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.757125 (E_RNA) where: Base-Base interactions energy: -989.654 where: short stacking energy: -423.224 Base-Backbone interact. energy: -0.759 local terms energy: -473.344686 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -93.159 flat angles C4'-P-C4' energy: -105.625 flat angles P-C4'-P energy: -78.419 tors. eta vs tors. theta energy: -114.655 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1477.129611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.129611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.757117 (E_RNA) where: Base-Base interactions energy: -1023.232 where: short stacking energy: -444.938 Base-Backbone interact. energy: -1.098 local terms energy: -453.427356 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -99.092 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -125.932 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1425.674322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.674322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.422541 (E_RNA) where: Base-Base interactions energy: -974.536 where: short stacking energy: -443.765 Base-Backbone interact. energy: -0.706 local terms energy: -451.180386 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -91.785 flat angles P-C4'-P energy: -59.744 tors. eta vs tors. theta energy: -127.683 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1397.559843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.559843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.769197 (E_RNA) where: Base-Base interactions energy: -969.294 where: short stacking energy: -400.312 Base-Backbone interact. energy: 5.439 local terms energy: -434.914301 where: bonds (distance) C4'-P energy: -82.757 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -97.904 flat angles P-C4'-P energy: -65.356 tors. eta vs tors. theta energy: -105.189 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1261.203412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.203412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.994925 (E_RNA) where: Base-Base interactions energy: -874.488 where: short stacking energy: -377.480 Base-Backbone interact. energy: 0.490 local terms energy: -387.997291 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -90.078 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -95.359 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1227.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.268345 (E_RNA) where: Base-Base interactions energy: -837.707 where: short stacking energy: -352.989 Base-Backbone interact. energy: -0.184 local terms energy: -392.376714 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1153.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.668600 (E_RNA) where: Base-Base interactions energy: -793.730 where: short stacking energy: -323.976 Base-Backbone interact. energy: -0.123 local terms energy: -360.815554 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1086.995845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.995845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.738787 (E_RNA) where: Base-Base interactions energy: -748.216 where: short stacking energy: -316.930 Base-Backbone interact. energy: -1.068 local terms energy: -341.454831 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -87.536 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1119.610390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.610390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.769345 (E_RNA) where: Base-Base interactions energy: -769.583 where: short stacking energy: -331.079 Base-Backbone interact. energy: 0.407 local terms energy: -352.593898 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: 2.159 (S_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: 376 Temperature: 0.900000 Total energy: -1624.430698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.430698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.788160 (E_RNA) where: Base-Base interactions energy: -1133.411 where: short stacking energy: -470.419 Base-Backbone interact. energy: -3.277 local terms energy: -489.100032 where: bonds (distance) C4'-P energy: -86.009 bonds (distance) P-C4' energy: -93.008 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -77.755 tors. eta vs tors. theta energy: -131.005 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1494.840780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.840780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.367453 (E_RNA) where: Base-Base interactions energy: -1025.370 where: short stacking energy: -435.834 Base-Backbone interact. energy: -0.024 local terms energy: -470.973963 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -87.066 flat angles C4'-P-C4' energy: -100.002 flat angles P-C4'-P energy: -76.148 tors. eta vs tors. theta energy: -122.597 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1498.750965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.750965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.189899 (E_RNA) where: Base-Base interactions energy: -1054.063 where: short stacking energy: -457.693 Base-Backbone interact. energy: -1.995 local terms energy: -446.131487 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -89.065 flat angles C4'-P-C4' energy: -106.350 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -121.933 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1431.945618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.945618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.939391 (E_RNA) where: Base-Base interactions energy: -979.999 where: short stacking energy: -442.368 Base-Backbone interact. energy: -2.861 local terms energy: -450.079809 where: bonds (distance) C4'-P energy: -86.709 bonds (distance) P-C4' energy: -73.192 flat angles C4'-P-C4' energy: -101.309 flat angles P-C4'-P energy: -63.762 tors. eta vs tors. theta energy: -125.108 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1406.085023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.085023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.166812 (E_RNA) where: Base-Base interactions energy: -983.731 where: short stacking energy: -406.733 Base-Backbone interact. energy: 4.316 local terms energy: -427.752097 where: bonds (distance) C4'-P energy: -80.600 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -70.466 tors. eta vs tors. theta energy: -112.610 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1323.879532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.879532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.312052 (E_RNA) where: Base-Base interactions energy: -925.211 where: short stacking energy: -366.647 Base-Backbone interact. energy: -0.223 local terms energy: -401.878794 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -106.888 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1157.454416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.454416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.946004 (E_RNA) where: Base-Base interactions energy: -806.987 where: short stacking energy: -359.491 Base-Backbone interact. energy: 2.382 local terms energy: -354.340634 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -80.364 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1182.355535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.355535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.924435 (E_RNA) where: Base-Base interactions energy: -791.382 where: short stacking energy: -327.569 Base-Backbone interact. energy: 0.291 local terms energy: -392.833350 where: bonds (distance) C4'-P energy: -79.592 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -91.591 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1132.807483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.807483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.201345 (E_RNA) where: Base-Base interactions energy: -777.340 where: short stacking energy: -321.685 Base-Backbone interact. energy: -2.190 local terms energy: -354.671853 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1093.845505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.572364 (E_RNA) where: Base-Base interactions energy: -739.604 where: short stacking energy: -327.372 Base-Backbone interact. energy: -1.400 local terms energy: -354.567590 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1631.785378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.889355 (E_RNA) where: Base-Base interactions energy: -1126.876 where: short stacking energy: -463.070 Base-Backbone interact. energy: -2.634 local terms energy: -503.379590 where: bonds (distance) C4'-P energy: -92.255 bonds (distance) P-C4' energy: -90.830 flat angles C4'-P-C4' energy: -108.186 flat angles P-C4'-P energy: -75.190 tors. eta vs tors. theta energy: -136.920 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1490.914245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.914245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.256018 (E_RNA) where: Base-Base interactions energy: -1018.003 where: short stacking energy: -448.717 Base-Backbone interact. energy: -1.625 local terms energy: -473.627988 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -99.462 flat angles C4'-P-C4' energy: -102.416 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -124.088 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1470.626686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.626686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.859081 (E_RNA) where: Base-Base interactions energy: -1010.580 where: short stacking energy: -434.154 Base-Backbone interact. energy: -3.321 local terms energy: -457.958359 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -89.748 flat angles C4'-P-C4' energy: -99.669 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1421.474472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.474472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.303595 (E_RNA) where: Base-Base interactions energy: -980.945 where: short stacking energy: -423.951 Base-Backbone interact. energy: -3.195 local terms energy: -438.163959 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -87.195 flat angles C4'-P-C4' energy: -90.953 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1394.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.194122 (E_RNA) where: Base-Base interactions energy: -981.537 where: short stacking energy: -408.412 Base-Backbone interact. energy: 1.185 local terms energy: -414.841618 where: bonds (distance) C4'-P energy: -75.270 bonds (distance) P-C4' energy: -84.555 flat angles C4'-P-C4' energy: -92.528 flat angles P-C4'-P energy: -61.583 tors. eta vs tors. theta energy: -100.905 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1361.821680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.821680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.170498 (E_RNA) where: Base-Base interactions energy: -949.128 where: short stacking energy: -393.445 Base-Backbone interact. energy: -0.465 local terms energy: -418.578118 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -92.205 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -110.309 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1217.956430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.956430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.952440 (E_RNA) where: Base-Base interactions energy: -818.211 where: short stacking energy: -357.253 Base-Backbone interact. energy: -2.345 local terms energy: -399.396509 where: bonds (distance) C4'-P energy: -77.917 bonds (distance) P-C4' energy: -79.483 flat angles C4'-P-C4' energy: -85.513 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1194.052150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.052150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.944958 (E_RNA) where: Base-Base interactions energy: -817.742 where: short stacking energy: -346.528 Base-Backbone interact. energy: -2.216 local terms energy: -374.986416 where: bonds (distance) C4'-P energy: -64.723 bonds (distance) P-C4' energy: -87.162 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1118.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.711877 (E_RNA) where: Base-Base interactions energy: -782.880 where: short stacking energy: -311.932 Base-Backbone interact. energy: 2.703 local terms energy: -340.534668 where: bonds (distance) C4'-P energy: -71.633 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1109.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.690441 (E_RNA) where: Base-Base interactions energy: -752.078 where: short stacking energy: -326.404 Base-Backbone interact. energy: -1.597 local terms energy: -363.015480 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -84.148 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1597.571679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.571679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.221250 (E_RNA) where: Base-Base interactions energy: -1114.720 where: short stacking energy: -446.444 Base-Backbone interact. energy: -0.475 local terms energy: -484.025776 where: bonds (distance) C4'-P energy: -85.678 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -106.175 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -136.247 Dist. restrs. and SS energy: 1.650 (S_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: 378 Temperature: 0.950000 Total energy: -1490.007805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.007805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.296076 (E_RNA) where: Base-Base interactions energy: -1028.085 where: short stacking energy: -423.934 Base-Backbone interact. energy: -2.957 local terms energy: -464.253501 where: bonds (distance) C4'-P energy: -86.458 bonds (distance) P-C4' energy: -98.442 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -124.996 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1491.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.998047 (E_RNA) where: Base-Base interactions energy: -1049.338 where: short stacking energy: -446.618 Base-Backbone interact. energy: -0.647 local terms energy: -443.012765 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -92.909 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -124.290 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1384.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.241165 (E_RNA) where: Base-Base interactions energy: -962.463 where: short stacking energy: -401.837 Base-Backbone interact. energy: -2.038 local terms energy: -421.740463 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -76.105 flat angles C4'-P-C4' energy: -89.524 flat angles P-C4'-P energy: -67.620 tors. eta vs tors. theta energy: -112.789 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1332.810045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.810045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.813159 (E_RNA) where: Base-Base interactions energy: -917.756 where: short stacking energy: -362.272 Base-Backbone interact. energy: -2.415 local terms energy: -414.642281 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -90.492 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -102.821 Dist. restrs. and SS energy: 2.003 (S_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: 378 Temperature: 1.150000 Total energy: -1349.833784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.833784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.041665 (E_RNA) where: Base-Base interactions energy: -938.800 where: short stacking energy: -364.795 Base-Backbone interact. energy: -1.226 local terms energy: -411.015237 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -88.333 flat angles C4'-P-C4' energy: -100.212 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1211.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.086075 (E_RNA) where: Base-Base interactions energy: -820.274 where: short stacking energy: -341.711 Base-Backbone interact. energy: -0.646 local terms energy: -392.166603 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -83.617 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -87.530 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1135.606810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.606810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.471550 (E_RNA) where: Base-Base interactions energy: -787.056 where: short stacking energy: -317.436 Base-Backbone interact. energy: 1.222 local terms energy: -352.637518 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1133.469235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.469235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.159774 (E_RNA) where: Base-Base interactions energy: -763.787 where: short stacking energy: -316.786 Base-Backbone interact. energy: -0.291 local terms energy: -373.081121 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -93.834 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1074.258929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.258929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.385062 (E_RNA) where: Base-Base interactions energy: -743.189 where: short stacking energy: -297.769 Base-Backbone interact. energy: 1.603 local terms energy: -337.799739 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -84.666 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1627.277349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.371552 (E_RNA) where: Base-Base interactions energy: -1143.454 where: short stacking energy: -466.336 Base-Backbone interact. energy: -2.620 local terms energy: -483.297538 where: bonds (distance) C4'-P energy: -77.912 bonds (distance) P-C4' energy: -89.102 flat angles C4'-P-C4' energy: -109.951 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -130.686 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1519.446874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.446874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.468038 (E_RNA) where: Base-Base interactions energy: -1045.692 where: short stacking energy: -458.630 Base-Backbone interact. energy: -0.737 local terms energy: -474.038741 where: bonds (distance) C4'-P energy: -93.995 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -100.285 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -129.533 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1459.712218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.712218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.744075 (E_RNA) where: Base-Base interactions energy: -996.388 where: short stacking energy: -430.601 Base-Backbone interact. energy: -2.051 local terms energy: -463.305014 where: bonds (distance) C4'-P energy: -83.888 bonds (distance) P-C4' energy: -90.026 flat angles C4'-P-C4' energy: -102.329 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -127.243 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1425.077135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.077135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.693581 (E_RNA) where: Base-Base interactions energy: -973.542 where: short stacking energy: -425.528 Base-Backbone interact. energy: -1.664 local terms energy: -452.487419 where: bonds (distance) C4'-P energy: -82.463 bonds (distance) P-C4' energy: -87.018 flat angles C4'-P-C4' energy: -98.352 flat angles P-C4'-P energy: -71.010 tors. eta vs tors. theta energy: -113.644 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1380.865658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.865658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.545431 (E_RNA) where: Base-Base interactions energy: -964.897 where: short stacking energy: -402.184 Base-Backbone interact. energy: 0.419 local terms energy: -420.067821 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -98.901 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -123.384 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1342.012448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.012448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.252550 (E_RNA) where: Base-Base interactions energy: -924.865 where: short stacking energy: -398.632 Base-Backbone interact. energy: 0.214 local terms energy: -420.600969 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -84.249 flat angles C4'-P-C4' energy: -98.074 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -100.478 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1225.362456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.362456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.422297 (E_RNA) where: Base-Base interactions energy: -828.268 where: short stacking energy: -349.163 Base-Backbone interact. energy: -1.036 local terms energy: -397.118630 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -95.228 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -81.065 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1135.953898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.953898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.352693 (E_RNA) where: Base-Base interactions energy: -778.926 where: short stacking energy: -322.915 Base-Backbone interact. energy: 10.602 local terms energy: -369.028671 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -98.315 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1118.468567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.468567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.088325 (E_RNA) where: Base-Base interactions energy: -756.439 where: short stacking energy: -323.943 Base-Backbone interact. energy: 1.528 local terms energy: -365.177242 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -86.063 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1061.540055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.540055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.698408 (E_RNA) where: Base-Base interactions energy: -715.629 where: short stacking energy: -297.883 Base-Backbone interact. energy: 7.797 local terms energy: -360.866157 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1624.558028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.558028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.842298 (E_RNA) where: Base-Base interactions energy: -1126.476 where: short stacking energy: -438.919 Base-Backbone interact. energy: -1.540 local terms energy: -497.827146 where: bonds (distance) C4'-P energy: -104.829 bonds (distance) P-C4' energy: -85.665 flat angles C4'-P-C4' energy: -106.773 flat angles P-C4'-P energy: -69.818 tors. eta vs tors. theta energy: -130.743 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1517.596320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.596320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.068293 (E_RNA) where: Base-Base interactions energy: -1035.909 where: short stacking energy: -433.467 Base-Backbone interact. energy: -5.978 local terms energy: -476.181412 where: bonds (distance) C4'-P energy: -90.759 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -104.292 flat angles P-C4'-P energy: -70.799 tors. eta vs tors. theta energy: -129.563 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1447.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.942857 (E_RNA) where: Base-Base interactions energy: -985.177 where: short stacking energy: -451.390 Base-Backbone interact. energy: -2.260 local terms energy: -462.505739 where: bonds (distance) C4'-P energy: -85.225 bonds (distance) P-C4' energy: -89.527 flat angles C4'-P-C4' energy: -97.654 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -126.879 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1429.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.154722 (E_RNA) where: Base-Base interactions energy: -998.761 where: short stacking energy: -440.675 Base-Backbone interact. energy: -0.617 local terms energy: -431.776538 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -79.019 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -126.904 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1419.040427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.040427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.547778 (E_RNA) where: Base-Base interactions energy: -1002.205 where: short stacking energy: -427.031 Base-Backbone interact. energy: 0.188 local terms energy: -419.531026 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -93.764 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -122.073 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1349.008328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.008328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.284232 (E_RNA) where: Base-Base interactions energy: -942.158 where: short stacking energy: -373.234 Base-Backbone interact. energy: -1.852 local terms energy: -406.274257 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -86.976 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -95.960 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1251.970237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.970237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.264273 (E_RNA) where: Base-Base interactions energy: -864.694 where: short stacking energy: -358.279 Base-Backbone interact. energy: -0.554 local terms energy: -388.016295 where: bonds (distance) C4'-P energy: -75.386 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1135.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.167958 (E_RNA) where: Base-Base interactions energy: -788.368 where: short stacking energy: -338.375 Base-Backbone interact. energy: 5.511 local terms energy: -354.311352 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -87.700 flat angles P-C4'-P energy: -61.229 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1130.059115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.059115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.284188 (E_RNA) where: Base-Base interactions energy: -773.341 where: short stacking energy: -334.513 Base-Backbone interact. energy: 7.439 local terms energy: -365.382357 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -59.530 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1046.080466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.080466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.245920 (E_RNA) where: Base-Base interactions energy: -737.798 where: short stacking energy: -296.811 Base-Backbone interact. energy: -0.681 local terms energy: -308.766528 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1608.238267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.238267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.613677 (E_RNA) where: Base-Base interactions energy: -1099.649 where: short stacking energy: -457.070 Base-Backbone interact. energy: -4.953 local terms energy: -506.011784 where: bonds (distance) C4'-P energy: -87.907 bonds (distance) P-C4' energy: -96.717 flat angles C4'-P-C4' energy: -107.562 flat angles P-C4'-P energy: -76.743 tors. eta vs tors. theta energy: -137.083 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1530.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.289686 (E_RNA) where: Base-Base interactions energy: -1040.551 where: short stacking energy: -465.527 Base-Backbone interact. energy: 1.871 local terms energy: -492.610180 where: bonds (distance) C4'-P energy: -96.997 bonds (distance) P-C4' energy: -91.217 flat angles C4'-P-C4' energy: -108.927 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -126.250 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1460.654667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.654667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.618801 (E_RNA) where: Base-Base interactions energy: -980.872 where: short stacking energy: -441.907 Base-Backbone interact. energy: 0.492 local terms energy: -481.238708 where: bonds (distance) C4'-P energy: -91.642 bonds (distance) P-C4' energy: -88.797 flat angles C4'-P-C4' energy: -99.930 flat angles P-C4'-P energy: -71.968 tors. eta vs tors. theta energy: -128.902 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1376.628806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.628806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.323176 (E_RNA) where: Base-Base interactions energy: -947.727 where: short stacking energy: -408.019 Base-Backbone interact. energy: -1.333 local terms energy: -429.262955 where: bonds (distance) C4'-P energy: -85.010 bonds (distance) P-C4' energy: -95.474 flat angles C4'-P-C4' energy: -86.521 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -120.653 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1367.876937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.876937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.959174 (E_RNA) where: Base-Base interactions energy: -943.069 where: short stacking energy: -401.238 Base-Backbone interact. energy: -3.255 local terms energy: -423.635531 where: bonds (distance) C4'-P energy: -85.256 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -100.402 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -116.964 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1346.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.557431 (E_RNA) where: Base-Base interactions energy: -961.059 where: short stacking energy: -392.969 Base-Backbone interact. energy: -3.988 local terms energy: -383.509732 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -76.947 flat angles C4'-P-C4' energy: -95.813 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -99.040 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1238.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.028521 (E_RNA) where: Base-Base interactions energy: -850.194 where: short stacking energy: -375.015 Base-Backbone interact. energy: -1.334 local terms energy: -389.499835 where: bonds (distance) C4'-P energy: -74.762 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -85.153 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1163.244593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.244593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.385187 (E_RNA) where: Base-Base interactions energy: -806.431 where: short stacking energy: -338.166 Base-Backbone interact. energy: -2.103 local terms energy: -356.851745 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -73.332 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1090.175720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.175720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.231203 (E_RNA) where: Base-Base interactions energy: -728.360 where: short stacking energy: -312.013 Base-Backbone interact. energy: 0.114 local terms energy: -362.985693 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1041.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.534245 (E_RNA) where: Base-Base interactions energy: -738.060 where: short stacking energy: -309.032 Base-Backbone interact. energy: 1.371 local terms energy: -307.844454 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -69.079 flat angles C4'-P-C4' energy: -85.419 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 3.045 (S_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: 382 Temperature: 0.900000 Total energy: -1611.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.332638 (E_RNA) where: Base-Base interactions energy: -1112.696 where: short stacking energy: -477.329 Base-Backbone interact. energy: -2.425 local terms energy: -498.211499 where: bonds (distance) C4'-P energy: -85.700 bonds (distance) P-C4' energy: -96.965 flat angles C4'-P-C4' energy: -104.854 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -137.708 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1520.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.524991 (E_RNA) where: Base-Base interactions energy: -1063.685 where: short stacking energy: -463.111 Base-Backbone interact. energy: 3.298 local terms energy: -461.138255 where: bonds (distance) C4'-P energy: -87.906 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -100.749 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -130.792 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1441.473542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.473542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.110992 (E_RNA) where: Base-Base interactions energy: -983.503 where: short stacking energy: -441.673 Base-Backbone interact. energy: -0.470 local terms energy: -459.137828 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -96.462 flat angles P-C4'-P energy: -74.432 tors. eta vs tors. theta energy: -126.317 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1394.348374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.348374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.660194 (E_RNA) where: Base-Base interactions energy: -950.632 where: short stacking energy: -411.001 Base-Backbone interact. energy: 1.484 local terms energy: -447.512050 where: bonds (distance) C4'-P energy: -91.084 bonds (distance) P-C4' energy: -81.390 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1380.268860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.268860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.903623 (E_RNA) where: Base-Base interactions energy: -957.048 where: short stacking energy: -380.664 Base-Backbone interact. energy: -2.705 local terms energy: -422.150269 where: bonds (distance) C4'-P energy: -95.140 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -83.912 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -107.030 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1363.757159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.757159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.225554 (E_RNA) where: Base-Base interactions energy: -954.492 where: short stacking energy: -400.205 Base-Backbone interact. energy: 0.048 local terms energy: -410.781497 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -88.479 flat angles P-C4'-P energy: -64.183 tors. eta vs tors. theta energy: -108.760 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1212.344182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.344182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.937099 (E_RNA) where: Base-Base interactions energy: -825.808 where: short stacking energy: -358.689 Base-Backbone interact. energy: -1.298 local terms energy: -386.830362 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -76.067 flat angles C4'-P-C4' energy: -82.603 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -99.365 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1164.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.980996 (E_RNA) where: Base-Base interactions energy: -799.425 where: short stacking energy: -349.541 Base-Backbone interact. energy: -0.028 local terms energy: -367.528420 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -92.203 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1055.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.934898 (E_RNA) where: Base-Base interactions energy: -727.251 where: short stacking energy: -294.849 Base-Backbone interact. energy: -1.901 local terms energy: -326.782409 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -79.666 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1062.586993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.586993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.159320 (E_RNA) where: Base-Base interactions energy: -738.077 where: short stacking energy: -300.101 Base-Backbone interact. energy: 2.234 local terms energy: -327.316534 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -74.486 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1639.546348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.546348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.308358 (E_RNA) where: Base-Base interactions energy: -1156.273 where: short stacking energy: -476.316 Base-Backbone interact. energy: 0.210 local terms energy: -484.245291 where: bonds (distance) C4'-P energy: -87.789 bonds (distance) P-C4' energy: -81.855 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -136.922 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1522.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.015641 (E_RNA) where: Base-Base interactions energy: -1031.111 where: short stacking energy: -455.216 Base-Backbone interact. energy: -1.779 local terms energy: -490.125853 where: bonds (distance) C4'-P energy: -95.336 bonds (distance) P-C4' energy: -92.375 flat angles C4'-P-C4' energy: -101.509 flat angles P-C4'-P energy: -65.699 tors. eta vs tors. theta energy: -135.207 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1462.672141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.672141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.215233 (E_RNA) where: Base-Base interactions energy: -1004.965 where: short stacking energy: -457.605 Base-Backbone interact. energy: -0.856 local terms energy: -457.394302 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -97.027 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -135.462 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1397.970073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.970073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.478685 (E_RNA) where: Base-Base interactions energy: -953.228 where: short stacking energy: -410.103 Base-Backbone interact. energy: 0.721 local terms energy: -446.971668 where: bonds (distance) C4'-P energy: -88.531 bonds (distance) P-C4' energy: -86.159 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -102.586 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1381.994327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.994327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.209525 (E_RNA) where: Base-Base interactions energy: -977.657 where: short stacking energy: -379.147 Base-Backbone interact. energy: 1.055 local terms energy: -406.606782 where: bonds (distance) C4'-P energy: -83.047 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -95.240 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1292.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.263902 (E_RNA) where: Base-Base interactions energy: -890.891 where: short stacking energy: -390.317 Base-Backbone interact. energy: -1.457 local terms energy: -400.915408 where: bonds (distance) C4'-P energy: -83.148 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -101.219 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1268.843811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.843811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.797453 (E_RNA) where: Base-Base interactions energy: -851.967 where: short stacking energy: -358.077 Base-Backbone interact. energy: -1.849 local terms energy: -415.981015 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -93.328 flat angles C4'-P-C4' energy: -85.710 flat angles P-C4'-P energy: -68.992 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1152.190931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.190931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.186065 (E_RNA) where: Base-Base interactions energy: -796.252 where: short stacking energy: -333.215 Base-Backbone interact. energy: -1.146 local terms energy: -356.787780 where: bonds (distance) C4'-P energy: -78.606 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -77.782 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1179.720773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.720773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.222065 (E_RNA) where: Base-Base interactions energy: -810.105 where: short stacking energy: -351.657 Base-Backbone interact. energy: 1.755 local terms energy: -373.871592 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -84.410 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -97.887 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1071.332399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.332399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.660552 (E_RNA) where: Base-Base interactions energy: -734.689 where: short stacking energy: -292.931 Base-Backbone interact. energy: 2.925 local terms energy: -341.896926 where: bonds (distance) C4'-P energy: -66.185 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -86.780 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 2.328 (S_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: 384 Temperature: 0.900000 Total energy: -1608.814630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.814630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.860759 (E_RNA) where: Base-Base interactions energy: -1127.673 where: short stacking energy: -489.296 Base-Backbone interact. energy: -0.865 local terms energy: -481.322276 where: bonds (distance) C4'-P energy: -89.118 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -106.655 flat angles P-C4'-P energy: -70.737 tors. eta vs tors. theta energy: -136.879 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1540.451628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.451628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.219001 (E_RNA) where: Base-Base interactions energy: -1050.121 where: short stacking energy: -441.315 Base-Backbone interact. energy: -2.118 local terms energy: -488.980783 where: bonds (distance) C4'-P energy: -91.174 bonds (distance) P-C4' energy: -97.336 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -135.397 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1446.090198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.090198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.901949 (E_RNA) where: Base-Base interactions energy: -994.265 where: short stacking energy: -424.411 Base-Backbone interact. energy: 1.037 local terms energy: -454.673865 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -88.422 flat angles C4'-P-C4' energy: -94.657 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -115.750 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1399.821871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.821871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.973037 (E_RNA) where: Base-Base interactions energy: -951.143 where: short stacking energy: -392.260 Base-Backbone interact. energy: -1.638 local terms energy: -449.192567 where: bonds (distance) C4'-P energy: -86.922 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -58.858 tors. eta vs tors. theta energy: -124.928 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1374.292920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.292920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.442989 (E_RNA) where: Base-Base interactions energy: -953.007 where: short stacking energy: -380.768 Base-Backbone interact. energy: 0.216 local terms energy: -422.651361 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -90.189 flat angles C4'-P-C4' energy: -96.657 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -93.056 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1285.367193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.367193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.979144 (E_RNA) where: Base-Base interactions energy: -864.926 where: short stacking energy: -375.910 Base-Backbone interact. energy: 0.024 local terms energy: -423.076603 where: bonds (distance) C4'-P energy: -78.714 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -99.734 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -105.731 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1251.024596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.024596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.197921 (E_RNA) where: Base-Base interactions energy: -870.901 where: short stacking energy: -359.159 Base-Backbone interact. energy: -0.944 local terms energy: -381.353101 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -77.505 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -111.911 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1147.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.040451 (E_RNA) where: Base-Base interactions energy: -774.185 where: short stacking energy: -312.612 Base-Backbone interact. energy: -3.870 local terms energy: -370.985493 where: bonds (distance) C4'-P energy: -84.027 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -65.243 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1124.738449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.738449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.875079 (E_RNA) where: Base-Base interactions energy: -785.467 where: short stacking energy: -307.681 Base-Backbone interact. energy: -2.945 local terms energy: -337.462571 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -84.018 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1103.532427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.532427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.038359 (E_RNA) where: Base-Base interactions energy: -771.074 where: short stacking energy: -324.300 Base-Backbone interact. energy: 3.873 local terms energy: -337.837066 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1598.975025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.975025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.271301 (E_RNA) where: Base-Base interactions energy: -1106.562 where: short stacking energy: -469.279 Base-Backbone interact. energy: -1.740 local terms energy: -491.968729 where: bonds (distance) C4'-P energy: -91.999 bonds (distance) P-C4' energy: -98.433 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -134.167 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1536.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.048461 (E_RNA) where: Base-Base interactions energy: -1036.247 where: short stacking energy: -448.879 Base-Backbone interact. energy: 2.606 local terms energy: -503.407336 where: bonds (distance) C4'-P energy: -94.315 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -102.200 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -132.428 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1465.932412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.016288 (E_RNA) where: Base-Base interactions energy: -999.768 where: short stacking energy: -451.836 Base-Backbone interact. energy: -1.626 local terms energy: -465.622827 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -92.052 flat angles C4'-P-C4' energy: -98.204 flat angles P-C4'-P energy: -66.574 tors. eta vs tors. theta energy: -141.064 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1427.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.190822 (E_RNA) where: Base-Base interactions energy: -1004.122 where: short stacking energy: -410.937 Base-Backbone interact. energy: -2.502 local terms energy: -422.567034 where: bonds (distance) C4'-P energy: -84.115 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -84.974 flat angles P-C4'-P energy: -61.304 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: 1.713 (S_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: 385 Temperature: 1.100000 Total energy: -1365.630007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.630007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.177598 (E_RNA) where: Base-Base interactions energy: -935.916 where: short stacking energy: -405.342 Base-Backbone interact. energy: 1.902 local terms energy: -433.162813 where: bonds (distance) C4'-P energy: -85.198 bonds (distance) P-C4' energy: -96.333 flat angles C4'-P-C4' energy: -95.056 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -101.700 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1284.224531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.224531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.977443 (E_RNA) where: Base-Base interactions energy: -869.167 where: short stacking energy: -400.582 Base-Backbone interact. energy: -0.780 local terms energy: -416.030203 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -99.720 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -104.253 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1259.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.974954 (E_RNA) where: Base-Base interactions energy: -865.504 where: short stacking energy: -362.783 Base-Backbone interact. energy: -1.790 local terms energy: -393.681568 where: bonds (distance) C4'-P energy: -81.455 bonds (distance) P-C4' energy: -78.235 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1170.875529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.875529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.652821 (E_RNA) where: Base-Base interactions energy: -799.316 where: short stacking energy: -357.086 Base-Backbone interact. energy: 0.286 local terms energy: -373.622496 where: bonds (distance) C4'-P energy: -77.756 bonds (distance) P-C4' energy: -79.517 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -78.985 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1113.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.958586 (E_RNA) where: Base-Base interactions energy: -774.154 where: short stacking energy: -316.231 Base-Backbone interact. energy: 12.361 local terms energy: -354.165338 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -91.440 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1082.497036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.497036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.303299 (E_RNA) where: Base-Base interactions energy: -762.092 where: short stacking energy: -313.087 Base-Backbone interact. energy: -0.485 local terms energy: -320.725824 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -89.355 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1606.140025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.140025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.294635 (E_RNA) where: Base-Base interactions energy: -1117.761 where: short stacking energy: -472.868 Base-Backbone interact. energy: -1.036 local terms energy: -488.497508 where: bonds (distance) C4'-P energy: -92.384 bonds (distance) P-C4' energy: -95.673 flat angles C4'-P-C4' energy: -102.809 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -134.593 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1537.898502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.898502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.272986 (E_RNA) where: Base-Base interactions energy: -1031.693 where: short stacking energy: -441.539 Base-Backbone interact. energy: -1.397 local terms energy: -506.183356 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -98.026 flat angles C4'-P-C4' energy: -108.060 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -134.470 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1449.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.772088 (E_RNA) where: Base-Base interactions energy: -990.012 where: short stacking energy: -453.489 Base-Backbone interact. energy: 1.013 local terms energy: -461.773886 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -89.782 flat angles C4'-P-C4' energy: -103.385 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -123.670 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1432.863390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.757848 (E_RNA) where: Base-Base interactions energy: -994.799 where: short stacking energy: -432.510 Base-Backbone interact. energy: -3.278 local terms energy: -437.680201 where: bonds (distance) C4'-P energy: -89.932 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -90.313 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -122.724 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1335.247639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.247639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.544071 (E_RNA) where: Base-Base interactions energy: -913.730 where: short stacking energy: -399.053 Base-Backbone interact. energy: -0.755 local terms energy: -422.059393 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -76.714 flat angles C4'-P-C4' energy: -91.644 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1262.689105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.437491 (E_RNA) where: Base-Base interactions energy: -863.047 where: short stacking energy: -368.164 Base-Backbone interact. energy: -2.040 local terms energy: -398.350874 where: bonds (distance) C4'-P energy: -71.310 bonds (distance) P-C4' energy: -94.712 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1247.703331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.938297 (E_RNA) where: Base-Base interactions energy: -867.986 where: short stacking energy: -370.910 Base-Backbone interact. energy: 0.661 local terms energy: -381.613362 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -94.463 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1139.575777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.575777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.162858 (E_RNA) where: Base-Base interactions energy: -794.585 where: short stacking energy: -334.285 Base-Backbone interact. energy: -1.038 local terms energy: -345.539692 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -87.772 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1094.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.529309 (E_RNA) where: Base-Base interactions energy: -759.634 where: short stacking energy: -311.358 Base-Backbone interact. energy: -1.428 local terms energy: -334.466844 where: bonds (distance) C4'-P energy: -79.078 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1088.508213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.508213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.978452 (E_RNA) where: Base-Base interactions energy: -753.360 where: short stacking energy: -304.786 Base-Backbone interact. energy: -2.724 local terms energy: -333.894118 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -83.806 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1590.378012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.378012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.792936 (E_RNA) where: Base-Base interactions energy: -1085.127 where: short stacking energy: -465.191 Base-Backbone interact. energy: -1.789 local terms energy: -504.876952 where: bonds (distance) C4'-P energy: -91.522 bonds (distance) P-C4' energy: -100.068 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -135.945 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1558.761886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.761886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.058765 (E_RNA) where: Base-Base interactions energy: -1081.797 where: short stacking energy: -477.529 Base-Backbone interact. energy: -1.736 local terms energy: -475.526469 where: bonds (distance) C4'-P energy: -89.445 bonds (distance) P-C4' energy: -86.641 flat angles C4'-P-C4' energy: -94.300 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -134.825 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1460.744460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.744460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.275708 (E_RNA) where: Base-Base interactions energy: -992.310 where: short stacking energy: -437.828 Base-Backbone interact. energy: -4.490 local terms energy: -467.476567 where: bonds (distance) C4'-P energy: -80.194 bonds (distance) P-C4' energy: -83.621 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -133.948 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1457.827170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.827170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.469005 (E_RNA) where: Base-Base interactions energy: -1009.853 where: short stacking energy: -417.209 Base-Backbone interact. energy: -2.586 local terms energy: -447.029357 where: bonds (distance) C4'-P energy: -87.630 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -104.996 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -123.709 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1359.395872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.395872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.775445 (E_RNA) where: Base-Base interactions energy: -974.696 where: short stacking energy: -406.356 Base-Backbone interact. energy: 0.009 local terms energy: -386.088511 where: bonds (distance) C4'-P energy: -73.118 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -83.345 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -118.706 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1290.893725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.893725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.409775 (E_RNA) where: Base-Base interactions energy: -863.924 where: short stacking energy: -379.151 Base-Backbone interact. energy: -1.821 local terms energy: -426.665120 where: bonds (distance) C4'-P energy: -88.359 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -107.886 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1303.896350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.896350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.231363 (E_RNA) where: Base-Base interactions energy: -884.821 where: short stacking energy: -366.523 Base-Backbone interact. energy: -0.865 local terms energy: -419.545667 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -79.876 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -66.228 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1170.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.727234 (E_RNA) where: Base-Base interactions energy: -789.948 where: short stacking energy: -316.340 Base-Backbone interact. energy: -1.843 local terms energy: -379.936486 where: bonds (distance) C4'-P energy: -73.494 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1106.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.667585 (E_RNA) where: Base-Base interactions energy: -757.101 where: short stacking energy: -309.399 Base-Backbone interact. energy: 0.864 local terms energy: -351.430077 where: bonds (distance) C4'-P energy: -84.110 bonds (distance) P-C4' energy: -77.948 flat angles C4'-P-C4' energy: -85.616 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1060.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.843708 (E_RNA) where: Base-Base interactions energy: -710.842 where: short stacking energy: -286.940 Base-Backbone interact. energy: -0.983 local terms energy: -349.018732 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -89.318 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1585.236478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.236478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.625399 (E_RNA) where: Base-Base interactions energy: -1103.695 where: short stacking energy: -481.381 Base-Backbone interact. energy: -1.715 local terms energy: -482.215189 where: bonds (distance) C4'-P energy: -81.045 bonds (distance) P-C4' energy: -91.817 flat angles C4'-P-C4' energy: -100.708 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -145.428 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1539.876642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.876642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.555913 (E_RNA) where: Base-Base interactions energy: -1043.938 where: short stacking energy: -468.407 Base-Backbone interact. energy: 1.549 local terms energy: -498.166987 where: bonds (distance) C4'-P energy: -86.811 bonds (distance) P-C4' energy: -97.076 flat angles C4'-P-C4' energy: -104.503 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -133.941 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1503.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.882218 (E_RNA) where: Base-Base interactions energy: -1048.643 where: short stacking energy: -431.600 Base-Backbone interact. energy: -1.170 local terms energy: -455.068912 where: bonds (distance) C4'-P energy: -78.256 bonds (distance) P-C4' energy: -96.999 flat angles C4'-P-C4' energy: -94.439 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -119.335 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1437.995374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.995374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.227118 (E_RNA) where: Base-Base interactions energy: -989.605 where: short stacking energy: -437.225 Base-Backbone interact. energy: -0.678 local terms energy: -448.943378 where: bonds (distance) C4'-P energy: -83.164 bonds (distance) P-C4' energy: -87.554 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -122.680 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1405.001531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.001531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.760458 (E_RNA) where: Base-Base interactions energy: -975.400 where: short stacking energy: -407.366 Base-Backbone interact. energy: -1.810 local terms energy: -429.550877 where: bonds (distance) C4'-P energy: -88.546 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -100.014 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -112.471 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1280.526703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.526703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.841155 (E_RNA) where: Base-Base interactions energy: -875.025 where: short stacking energy: -393.940 Base-Backbone interact. energy: -0.056 local terms energy: -407.760703 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -66.451 flat angles C4'-P-C4' energy: -95.351 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1261.857712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.857712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.594086 (E_RNA) where: Base-Base interactions energy: -858.720 where: short stacking energy: -364.894 Base-Backbone interact. energy: -0.383 local terms energy: -405.490796 where: bonds (distance) C4'-P energy: -82.986 bonds (distance) P-C4' energy: -73.177 flat angles C4'-P-C4' energy: -93.182 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1187.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.220957 (E_RNA) where: Base-Base interactions energy: -845.422 where: short stacking energy: -345.860 Base-Backbone interact. energy: 4.303 local terms energy: -347.102472 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -79.080 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1087.920949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.920949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.635111 (E_RNA) where: Base-Base interactions energy: -731.156 where: short stacking energy: -302.585 Base-Backbone interact. energy: -3.553 local terms energy: -353.926108 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -74.536 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1063.455147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.014926 (E_RNA) where: Base-Base interactions energy: -744.154 where: short stacking energy: -309.166 Base-Backbone interact. energy: -0.321 local terms energy: -320.540335 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -73.956 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 1.560 (S_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: -1582.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.151354 (E_RNA) where: Base-Base interactions energy: -1071.604 where: short stacking energy: -463.908 Base-Backbone interact. energy: -2.559 local terms energy: -508.988200 where: bonds (distance) C4'-P energy: -99.780 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -110.347 flat angles P-C4'-P energy: -73.105 tors. eta vs tors. theta energy: -134.750 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1509.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.583079 (E_RNA) where: Base-Base interactions energy: -1069.221 where: short stacking energy: -414.271 Base-Backbone interact. energy: 1.677 local terms energy: -444.039200 where: bonds (distance) C4'-P energy: -84.975 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -91.280 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1504.195623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.195623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.438860 (E_RNA) where: Base-Base interactions energy: -1038.164 where: short stacking energy: -447.127 Base-Backbone interact. energy: -0.897 local terms energy: -466.377633 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -86.571 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -77.384 tors. eta vs tors. theta energy: -127.341 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1418.354888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.354888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.451723 (E_RNA) where: Base-Base interactions energy: -987.054 where: short stacking energy: -398.354 Base-Backbone interact. energy: -3.152 local terms energy: -429.245954 where: bonds (distance) C4'-P energy: -87.738 bonds (distance) P-C4' energy: -87.091 flat angles C4'-P-C4' energy: -94.267 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1399.625316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.625316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.659228 (E_RNA) where: Base-Base interactions energy: -953.303 where: short stacking energy: -415.985 Base-Backbone interact. energy: 1.385 local terms energy: -448.741273 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -88.702 flat angles C4'-P-C4' energy: -98.487 flat angles P-C4'-P energy: -63.305 tors. eta vs tors. theta energy: -130.090 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1271.038989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.038989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.573651 (E_RNA) where: Base-Base interactions energy: -861.554 where: short stacking energy: -372.431 Base-Backbone interact. energy: -2.340 local terms energy: -408.679078 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -89.834 flat angles C4'-P-C4' energy: -87.179 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -103.606 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1268.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.296786 (E_RNA) where: Base-Base interactions energy: -862.558 where: short stacking energy: -392.262 Base-Backbone interact. energy: 0.389 local terms energy: -408.128025 where: bonds (distance) C4'-P energy: -77.195 bonds (distance) P-C4' energy: -89.202 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -106.400 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1210.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.024542 (E_RNA) where: Base-Base interactions energy: -831.809 where: short stacking energy: -354.240 Base-Backbone interact. energy: -1.918 local terms energy: -378.297946 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -55.576 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1106.106155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.106155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.277978 (E_RNA) where: Base-Base interactions energy: -749.483 where: short stacking energy: -323.463 Base-Backbone interact. energy: -1.709 local terms energy: -356.085535 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -61.494 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1085.195188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.195188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.759784 (E_RNA) where: Base-Base interactions energy: -744.631 where: short stacking energy: -317.685 Base-Backbone interact. energy: 1.572 local terms energy: -344.700161 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -84.314 flat angles C4'-P-C4' energy: -73.116 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1578.846989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.846989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.483372 (E_RNA) where: Base-Base interactions energy: -1082.375 where: short stacking energy: -463.646 Base-Backbone interact. energy: -1.538 local terms energy: -496.570519 where: bonds (distance) C4'-P energy: -96.786 bonds (distance) P-C4' energy: -97.071 flat angles C4'-P-C4' energy: -94.205 flat angles P-C4'-P energy: -68.892 tors. eta vs tors. theta energy: -139.616 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1519.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.974395 (E_RNA) where: Base-Base interactions energy: -1038.570 where: short stacking energy: -430.590 Base-Backbone interact. energy: 8.396 local terms energy: -490.800493 where: bonds (distance) C4'-P energy: -92.133 bonds (distance) P-C4' energy: -98.322 flat angles C4'-P-C4' energy: -101.018 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -124.723 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1510.983784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.983784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.204606 (E_RNA) where: Base-Base interactions energy: -1035.893 where: short stacking energy: -435.290 Base-Backbone interact. energy: 0.897 local terms energy: -478.208423 where: bonds (distance) C4'-P energy: -95.840 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -95.399 flat angles P-C4'-P energy: -69.888 tors. eta vs tors. theta energy: -125.694 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1404.247000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.247000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.881123 (E_RNA) where: Base-Base interactions energy: -970.078 where: short stacking energy: -425.426 Base-Backbone interact. energy: 1.544 local terms energy: -436.347398 where: bonds (distance) C4'-P energy: -76.962 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -95.438 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -113.426 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1399.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.389380 (E_RNA) where: Base-Base interactions energy: -952.335 where: short stacking energy: -426.531 Base-Backbone interact. energy: -1.503 local terms energy: -447.551348 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -83.844 flat angles C4'-P-C4' energy: -100.669 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -123.615 Dist. restrs. and SS energy: 2.009 (S_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: 390 Temperature: 1.150000 Total energy: -1270.567765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.567765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.657366 (E_RNA) where: Base-Base interactions energy: -867.410 where: short stacking energy: -366.888 Base-Backbone interact. energy: 0.294 local terms energy: -405.541114 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -98.010 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1238.878645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.878645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.085404 (E_RNA) where: Base-Base interactions energy: -852.408 where: short stacking energy: -363.169 Base-Backbone interact. energy: -1.487 local terms energy: -387.189554 where: bonds (distance) C4'-P energy: -89.213 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1185.458949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.458949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.346721 (E_RNA) where: Base-Base interactions energy: -807.499 where: short stacking energy: -343.982 Base-Backbone interact. energy: 2.254 local terms energy: -383.101433 where: bonds (distance) C4'-P energy: -78.782 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -58.083 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1086.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.271889 (E_RNA) where: Base-Base interactions energy: -743.183 where: short stacking energy: -307.522 Base-Backbone interact. energy: -0.615 local terms energy: -344.473593 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -84.453 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1076.132037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.132037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.486194 (E_RNA) where: Base-Base interactions energy: -749.872 where: short stacking energy: -313.870 Base-Backbone interact. energy: -2.481 local terms energy: -333.133337 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -69.072 flat angles C4'-P-C4' energy: -70.649 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -80.380 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1573.362930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.362930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.524086 (E_RNA) where: Base-Base interactions energy: -1080.912 where: short stacking energy: -461.477 Base-Backbone interact. energy: -0.886 local terms energy: -492.726292 where: bonds (distance) C4'-P energy: -94.737 bonds (distance) P-C4' energy: -91.376 flat angles C4'-P-C4' energy: -102.576 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -137.980 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1528.789862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.789862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.618410 (E_RNA) where: Base-Base interactions energy: -1074.201 where: short stacking energy: -464.871 Base-Backbone interact. energy: -0.661 local terms energy: -455.756454 where: bonds (distance) C4'-P energy: -82.779 bonds (distance) P-C4' energy: -93.251 flat angles C4'-P-C4' energy: -93.794 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -132.385 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1475.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.625709 (E_RNA) where: Base-Base interactions energy: -1027.745 where: short stacking energy: -430.233 Base-Backbone interact. energy: -2.045 local terms energy: -446.835512 where: bonds (distance) C4'-P energy: -87.833 bonds (distance) P-C4' energy: -80.073 flat angles C4'-P-C4' energy: -90.275 flat angles P-C4'-P energy: -69.046 tors. eta vs tors. theta energy: -119.609 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1448.055372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.055372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.890770 (E_RNA) where: Base-Base interactions energy: -986.249 where: short stacking energy: -421.664 Base-Backbone interact. energy: -0.949 local terms energy: -461.692966 where: bonds (distance) C4'-P energy: -87.586 bonds (distance) P-C4' energy: -82.789 flat angles C4'-P-C4' energy: -99.279 flat angles P-C4'-P energy: -64.399 tors. eta vs tors. theta energy: -127.641 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1370.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.883319 (E_RNA) where: Base-Base interactions energy: -936.411 where: short stacking energy: -395.432 Base-Backbone interact. energy: 0.344 local terms energy: -435.816118 where: bonds (distance) C4'-P energy: -75.797 bonds (distance) P-C4' energy: -100.582 flat angles C4'-P-C4' energy: -99.418 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1298.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.377977 (E_RNA) where: Base-Base interactions energy: -885.061 where: short stacking energy: -372.377 Base-Backbone interact. energy: 0.279 local terms energy: -415.595873 where: bonds (distance) C4'-P energy: -85.129 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -92.814 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -99.620 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1230.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.038110 (E_RNA) where: Base-Base interactions energy: -839.250 where: short stacking energy: -361.299 Base-Backbone interact. energy: 0.983 local terms energy: -393.771292 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -94.941 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -99.038 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1199.231744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.231744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.688261 (E_RNA) where: Base-Base interactions energy: -848.379 where: short stacking energy: -339.440 Base-Backbone interact. energy: -1.010 local terms energy: -352.299041 where: bonds (distance) C4'-P energy: -73.507 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -85.441 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1087.705466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.705466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.809130 (E_RNA) where: Base-Base interactions energy: -722.458 where: short stacking energy: -289.523 Base-Backbone interact. energy: -0.770 local terms energy: -366.580878 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -85.145 flat angles C4'-P-C4' energy: -96.391 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1047.787868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.787868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.404209 (E_RNA) where: Base-Base interactions energy: -729.075 where: short stacking energy: -301.330 Base-Backbone interact. energy: 0.465 local terms energy: -320.793567 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1594.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.091078 (E_RNA) where: Base-Base interactions energy: -1094.526 where: short stacking energy: -448.536 Base-Backbone interact. energy: -0.496 local terms energy: -501.069605 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -100.903 flat angles P-C4'-P energy: -75.533 tors. eta vs tors. theta energy: -135.183 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1527.711881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.711881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.402274 (E_RNA) where: Base-Base interactions energy: -1067.687 where: short stacking energy: -429.106 Base-Backbone interact. energy: -0.228 local terms energy: -462.487515 where: bonds (distance) C4'-P energy: -86.681 bonds (distance) P-C4' energy: -89.608 flat angles C4'-P-C4' energy: -104.540 flat angles P-C4'-P energy: -67.727 tors. eta vs tors. theta energy: -113.931 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1471.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.715964 (E_RNA) where: Base-Base interactions energy: -1001.743 where: short stacking energy: -438.492 Base-Backbone interact. energy: -2.028 local terms energy: -468.944873 where: bonds (distance) C4'-P energy: -78.701 bonds (distance) P-C4' energy: -90.557 flat angles C4'-P-C4' energy: -104.647 flat angles P-C4'-P energy: -71.319 tors. eta vs tors. theta energy: -123.721 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1447.091896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.091896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.092108 (E_RNA) where: Base-Base interactions energy: -980.748 where: short stacking energy: -442.899 Base-Backbone interact. energy: -0.037 local terms energy: -467.308077 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -95.478 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -126.023 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1362.888761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.888761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.879722 (E_RNA) where: Base-Base interactions energy: -948.762 where: short stacking energy: -409.925 Base-Backbone interact. energy: -2.260 local terms energy: -414.858258 where: bonds (distance) C4'-P energy: -84.101 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -105.658 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1277.361271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.361271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.523414 (E_RNA) where: Base-Base interactions energy: -864.238 where: short stacking energy: -368.890 Base-Backbone interact. energy: -0.932 local terms energy: -415.353343 where: bonds (distance) C4'-P energy: -87.198 bonds (distance) P-C4' energy: -83.327 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -103.563 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1215.547392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.284462 (E_RNA) where: Base-Base interactions energy: -826.527 where: short stacking energy: -365.222 Base-Backbone interact. energy: -2.507 local terms energy: -389.249973 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -87.793 flat angles C4'-P-C4' energy: -85.366 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -92.724 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1191.550960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.550960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.870338 (E_RNA) where: Base-Base interactions energy: -803.898 where: short stacking energy: -359.104 Base-Backbone interact. energy: -0.939 local terms energy: -389.033174 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -98.303 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -97.141 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1077.035340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.035340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.995878 (E_RNA) where: Base-Base interactions energy: -741.538 where: short stacking energy: -308.464 Base-Backbone interact. energy: 2.072 local terms energy: -340.530700 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -87.548 flat angles C4'-P-C4' energy: -88.044 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1067.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.583030 (E_RNA) where: Base-Base interactions energy: -724.683 where: short stacking energy: -298.517 Base-Backbone interact. energy: -1.076 local terms energy: -343.823554 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -88.094 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1578.675566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.675566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.660355 (E_RNA) where: Base-Base interactions energy: -1088.497 where: short stacking energy: -458.038 Base-Backbone interact. energy: -2.799 local terms energy: -488.364826 where: bonds (distance) C4'-P energy: -98.304 bonds (distance) P-C4' energy: -86.682 flat angles C4'-P-C4' energy: -105.200 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -132.150 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1546.671710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.671710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.225006 (E_RNA) where: Base-Base interactions energy: -1064.469 where: short stacking energy: -452.419 Base-Backbone interact. energy: -1.221 local terms energy: -481.535104 where: bonds (distance) C4'-P energy: -85.814 bonds (distance) P-C4' energy: -91.754 flat angles C4'-P-C4' energy: -101.864 flat angles P-C4'-P energy: -65.099 tors. eta vs tors. theta energy: -137.005 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1472.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.467298 (E_RNA) where: Base-Base interactions energy: -1018.977 where: short stacking energy: -423.963 Base-Backbone interact. energy: -2.743 local terms energy: -453.747989 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -91.158 flat angles C4'-P-C4' energy: -97.830 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -118.440 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1436.692007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.692007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.691231 (E_RNA) where: Base-Base interactions energy: -991.176 where: short stacking energy: -455.344 Base-Backbone interact. energy: -1.695 local terms energy: -445.820494 where: bonds (distance) C4'-P energy: -81.518 bonds (distance) P-C4' energy: -78.942 flat angles C4'-P-C4' energy: -97.872 flat angles P-C4'-P energy: -61.835 tors. eta vs tors. theta energy: -125.654 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1339.260161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.260161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.719367 (E_RNA) where: Base-Base interactions energy: -918.130 where: short stacking energy: -395.894 Base-Backbone interact. energy: 0.132 local terms energy: -422.720963 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -76.949 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -114.560 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1278.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.797268 (E_RNA) where: Base-Base interactions energy: -870.491 where: short stacking energy: -366.211 Base-Backbone interact. energy: -0.336 local terms energy: -407.970141 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -77.944 flat angles C4'-P-C4' energy: -100.438 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -102.601 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1237.522487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.522487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.802818 (E_RNA) where: Base-Base interactions energy: -860.700 where: short stacking energy: -383.841 Base-Backbone interact. energy: 0.027 local terms energy: -381.129261 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -73.180 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -92.570 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1180.155715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.094302 (E_RNA) where: Base-Base interactions energy: -800.039 where: short stacking energy: -345.700 Base-Backbone interact. energy: 0.531 local terms energy: -381.587197 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -91.085 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1127.640725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.640725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.580676 (E_RNA) where: Base-Base interactions energy: -758.782 where: short stacking energy: -309.213 Base-Backbone interact. energy: 3.117 local terms energy: -373.914809 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -82.751 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1098.305041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.305041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.801227 (E_RNA) where: Base-Base interactions energy: -786.795 where: short stacking energy: -337.113 Base-Backbone interact. energy: -0.855 local terms energy: -312.151852 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1598.993031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.993031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.467204 (E_RNA) where: Base-Base interactions energy: -1121.523 where: short stacking energy: -447.954 Base-Backbone interact. energy: -1.462 local terms energy: -477.482213 where: bonds (distance) C4'-P energy: -84.341 bonds (distance) P-C4' energy: -88.895 flat angles C4'-P-C4' energy: -102.563 flat angles P-C4'-P energy: -69.304 tors. eta vs tors. theta energy: -132.379 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1554.932657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.932657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.597289 (E_RNA) where: Base-Base interactions energy: -1067.879 where: short stacking energy: -464.778 Base-Backbone interact. energy: -2.038 local terms energy: -485.680031 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -104.384 flat angles P-C4'-P energy: -72.973 tors. eta vs tors. theta energy: -136.508 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1473.320094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.320094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.881436 (E_RNA) where: Base-Base interactions energy: -999.971 where: short stacking energy: -427.081 Base-Backbone interact. energy: -3.163 local terms energy: -471.747684 where: bonds (distance) C4'-P energy: -92.971 bonds (distance) P-C4' energy: -86.602 flat angles C4'-P-C4' energy: -100.081 flat angles P-C4'-P energy: -70.913 tors. eta vs tors. theta energy: -121.181 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1433.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.696669 (E_RNA) where: Base-Base interactions energy: -980.515 where: short stacking energy: -418.908 Base-Backbone interact. energy: -0.886 local terms energy: -453.296228 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -134.738 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1315.501194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.501194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.557496 (E_RNA) where: Base-Base interactions energy: -905.256 where: short stacking energy: -390.692 Base-Backbone interact. energy: 0.622 local terms energy: -411.923056 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -83.254 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -102.299 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1283.026635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.026635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.315712 (E_RNA) where: Base-Base interactions energy: -870.557 where: short stacking energy: -372.347 Base-Backbone interact. energy: -1.222 local terms energy: -412.536340 where: bonds (distance) C4'-P energy: -79.878 bonds (distance) P-C4' energy: -92.274 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -92.668 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1244.489018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.489018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.435739 (E_RNA) where: Base-Base interactions energy: -851.903 where: short stacking energy: -378.012 Base-Backbone interact. energy: -0.977 local terms energy: -392.555473 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -96.396 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -99.123 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1220.472935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.472935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.666018 (E_RNA) where: Base-Base interactions energy: -845.324 where: short stacking energy: -336.584 Base-Backbone interact. energy: -0.732 local terms energy: -375.609930 where: bonds (distance) C4'-P energy: -80.319 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1078.966803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.966803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.227007 (E_RNA) where: Base-Base interactions energy: -722.360 where: short stacking energy: -318.626 Base-Backbone interact. energy: -1.842 local terms energy: -356.025129 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -85.923 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -66.409 tors. eta vs tors. theta energy: -79.510 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1113.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.608489 (E_RNA) where: Base-Base interactions energy: -767.151 where: short stacking energy: -306.699 Base-Backbone interact. energy: -0.245 local terms energy: -348.212072 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -78.527 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -70.220 Dist. restrs. and SS energy: 1.670 (S_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: 395 Temperature: 0.900000 Total energy: -1573.048949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.048949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.835147 (E_RNA) where: Base-Base interactions energy: -1076.191 where: short stacking energy: -459.301 Base-Backbone interact. energy: 0.574 local terms energy: -499.218046 where: bonds (distance) C4'-P energy: -98.134 bonds (distance) P-C4' energy: -104.098 flat angles C4'-P-C4' energy: -99.484 flat angles P-C4'-P energy: -60.279 tors. eta vs tors. theta energy: -137.222 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1518.002684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.002684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.574226 (E_RNA) where: Base-Base interactions energy: -1049.820 where: short stacking energy: -428.380 Base-Backbone interact. energy: 4.242 local terms energy: -473.996671 where: bonds (distance) C4'-P energy: -93.919 bonds (distance) P-C4' energy: -92.286 flat angles C4'-P-C4' energy: -105.488 flat angles P-C4'-P energy: -68.555 tors. eta vs tors. theta energy: -113.749 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1500.184190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.184190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.885567 (E_RNA) where: Base-Base interactions energy: -1034.045 where: short stacking energy: -439.262 Base-Backbone interact. energy: -2.401 local terms energy: -466.439981 where: bonds (distance) C4'-P energy: -81.582 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -104.476 flat angles P-C4'-P energy: -67.055 tors. eta vs tors. theta energy: -125.619 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1420.988685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.988685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.082938 (E_RNA) where: Base-Base interactions energy: -968.851 where: short stacking energy: -421.277 Base-Backbone interact. energy: -1.090 local terms energy: -452.142729 where: bonds (distance) C4'-P energy: -92.075 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -93.560 flat angles P-C4'-P energy: -59.278 tors. eta vs tors. theta energy: -132.307 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1329.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.083817 (E_RNA) where: Base-Base interactions energy: -933.710 where: short stacking energy: -389.502 Base-Backbone interact. energy: -0.853 local terms energy: -396.521373 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -92.678 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -104.743 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1312.327840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.327840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.162282 (E_RNA) where: Base-Base interactions energy: -904.180 where: short stacking energy: -387.785 Base-Backbone interact. energy: -0.946 local terms energy: -409.036749 where: bonds (distance) C4'-P energy: -85.275 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -84.907 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -111.493 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1257.264207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.264207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.939503 (E_RNA) where: Base-Base interactions energy: -844.015 where: short stacking energy: -363.342 Base-Backbone interact. energy: -1.478 local terms energy: -413.446443 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -97.442 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -106.675 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1187.664412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.664412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.584948 (E_RNA) where: Base-Base interactions energy: -830.071 where: short stacking energy: -338.651 Base-Backbone interact. energy: -3.205 local terms energy: -355.309452 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -77.959 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1126.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.626190 (E_RNA) where: Base-Base interactions energy: -799.526 where: short stacking energy: -330.619 Base-Backbone interact. energy: -1.776 local terms energy: -327.323714 where: bonds (distance) C4'-P energy: -81.259 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -82.570 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1072.971573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.635296 (E_RNA) where: Base-Base interactions energy: -717.884 where: short stacking energy: -313.918 Base-Backbone interact. energy: -0.215 local terms energy: -356.536629 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -73.336 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 1.664 (S_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: 396 Temperature: 0.900000 Total energy: -1573.641879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.641879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.875310 (E_RNA) where: Base-Base interactions energy: -1079.891 where: short stacking energy: -456.085 Base-Backbone interact. energy: 1.515 local terms energy: -497.499083 where: bonds (distance) C4'-P energy: -92.199 bonds (distance) P-C4' energy: -90.464 flat angles C4'-P-C4' energy: -107.734 flat angles P-C4'-P energy: -74.880 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1530.047813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.047813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.955285 (E_RNA) where: Base-Base interactions energy: -1062.048 where: short stacking energy: -457.181 Base-Backbone interact. energy: -2.595 local terms energy: -466.311969 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -92.843 flat angles C4'-P-C4' energy: -106.199 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -124.856 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1534.766225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.766225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.461554 (E_RNA) where: Base-Base interactions energy: -1075.729 where: short stacking energy: -461.373 Base-Backbone interact. energy: 0.250 local terms energy: -459.982755 where: bonds (distance) C4'-P energy: -84.196 bonds (distance) P-C4' energy: -83.331 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -125.414 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1401.080631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.080631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.937929 (E_RNA) where: Base-Base interactions energy: -956.877 where: short stacking energy: -412.050 Base-Backbone interact. energy: 0.304 local terms energy: -446.365097 where: bonds (distance) C4'-P energy: -77.978 bonds (distance) P-C4' energy: -83.194 flat angles C4'-P-C4' energy: -94.952 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -125.040 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1321.328043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.328043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.741933 (E_RNA) where: Base-Base interactions energy: -911.306 where: short stacking energy: -402.367 Base-Backbone interact. energy: -0.800 local terms energy: -412.636357 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -83.596 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1253.019408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.019408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.875547 (E_RNA) where: Base-Base interactions energy: -852.386 where: short stacking energy: -355.472 Base-Backbone interact. energy: -2.072 local terms energy: -400.417443 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -89.303 flat angles C4'-P-C4' energy: -97.298 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -92.582 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1208.144295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.144295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.884692 (E_RNA) where: Base-Base interactions energy: -816.385 where: short stacking energy: -345.092 Base-Backbone interact. energy: -0.032 local terms energy: -395.467357 where: bonds (distance) C4'-P energy: -85.348 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -87.067 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1150.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.757231 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -332.737 Base-Backbone interact. energy: -1.996 local terms energy: -362.160518 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1073.314368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.314368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.539592 (E_RNA) where: Base-Base interactions energy: -746.247 where: short stacking energy: -302.966 Base-Backbone interact. energy: 2.928 local terms energy: -331.220137 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -80.180 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1065.997277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.997277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.008850 (E_RNA) where: Base-Base interactions energy: -726.757 where: short stacking energy: -301.118 Base-Backbone interact. energy: -0.568 local terms energy: -342.683950 where: bonds (distance) C4'-P energy: -75.420 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1570.395810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.395810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.123196 (E_RNA) where: Base-Base interactions energy: -1079.768 where: short stacking energy: -473.241 Base-Backbone interact. energy: 0.459 local terms energy: -492.814110 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -93.285 flat angles C4'-P-C4' energy: -110.564 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -141.708 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1526.016884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.016884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.440886 (E_RNA) where: Base-Base interactions energy: -1065.507 where: short stacking energy: -480.690 Base-Backbone interact. energy: -2.245 local terms energy: -459.688318 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -90.760 flat angles C4'-P-C4' energy: -99.809 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -127.479 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1506.371851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.371851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.319260 (E_RNA) where: Base-Base interactions energy: -1040.297 where: short stacking energy: -442.075 Base-Backbone interact. energy: -2.837 local terms energy: -464.185094 where: bonds (distance) C4'-P energy: -92.041 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -71.893 tors. eta vs tors. theta energy: -131.609 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1404.237332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.237332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.440182 (E_RNA) where: Base-Base interactions energy: -970.277 where: short stacking energy: -401.936 Base-Backbone interact. energy: -0.886 local terms energy: -434.276921 where: bonds (distance) C4'-P energy: -80.942 bonds (distance) P-C4' energy: -83.903 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -71.384 tors. eta vs tors. theta energy: -105.205 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1345.661450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.661450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.844734 (E_RNA) where: Base-Base interactions energy: -916.821 where: short stacking energy: -390.578 Base-Backbone interact. energy: 1.542 local terms energy: -431.565935 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -102.062 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -113.185 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1291.306557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.306557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.372218 (E_RNA) where: Base-Base interactions energy: -845.897 where: short stacking energy: -361.948 Base-Backbone interact. energy: 2.667 local terms energy: -449.142272 where: bonds (distance) C4'-P energy: -86.775 bonds (distance) P-C4' energy: -96.028 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1206.600318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.600318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.100841 (E_RNA) where: Base-Base interactions energy: -832.317 where: short stacking energy: -336.202 Base-Backbone interact. energy: -2.701 local terms energy: -373.082677 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -84.291 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1181.411774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.411774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.462890 (E_RNA) where: Base-Base interactions energy: -810.497 where: short stacking energy: -340.355 Base-Backbone interact. energy: -2.018 local terms energy: -370.948138 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1107.188784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.188784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.119987 (E_RNA) where: Base-Base interactions energy: -750.777 where: short stacking energy: -303.321 Base-Backbone interact. energy: -1.225 local terms energy: -357.117343 where: bonds (distance) C4'-P energy: -81.204 bonds (distance) P-C4' energy: -67.482 flat angles C4'-P-C4' energy: -76.834 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. 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: -1056.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.770111 (E_RNA) where: Base-Base interactions energy: -738.350 where: short stacking energy: -304.788 Base-Backbone interact. energy: -1.721 local terms energy: -318.699263 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -84.041 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 2.055 (S_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: 398 Temperature: 0.900000 Total energy: -1571.476269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.476269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.087844 (E_RNA) where: Base-Base interactions energy: -1104.272 where: short stacking energy: -475.104 Base-Backbone interact. energy: -0.328 local terms energy: -468.487920 where: bonds (distance) C4'-P energy: -96.614 bonds (distance) P-C4' energy: -82.576 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -133.349 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1521.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.257119 (E_RNA) where: Base-Base interactions energy: -1066.468 where: short stacking energy: -447.501 Base-Backbone interact. energy: -2.474 local terms energy: -454.315336 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -88.945 flat angles C4'-P-C4' energy: -98.203 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -126.862 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1509.796526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.796526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.347166 (E_RNA) where: Base-Base interactions energy: -1039.579 where: short stacking energy: -470.599 Base-Backbone interact. energy: 0.441 local terms energy: -473.209109 where: bonds (distance) C4'-P energy: -80.292 bonds (distance) P-C4' energy: -93.496 flat angles C4'-P-C4' energy: -104.419 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -130.637 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1414.248747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.248747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.249756 (E_RNA) where: Base-Base interactions energy: -976.095 where: short stacking energy: -423.461 Base-Backbone interact. energy: -2.062 local terms energy: -437.092799 where: bonds (distance) C4'-P energy: -82.710 bonds (distance) P-C4' energy: -75.885 flat angles C4'-P-C4' energy: -101.025 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -127.785 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1354.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.690854 (E_RNA) where: Base-Base interactions energy: -930.468 where: short stacking energy: -396.225 Base-Backbone interact. energy: -1.159 local terms energy: -424.064107 where: bonds (distance) C4'-P energy: -81.741 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -82.956 flat angles P-C4'-P energy: -62.733 tors. eta vs tors. theta energy: -116.044 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1303.546926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.546926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.579795 (E_RNA) where: Base-Base interactions energy: -900.942 where: short stacking energy: -412.643 Base-Backbone interact. energy: 0.461 local terms energy: -404.098415 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -118.901 Dist. restrs. and SS energy: 1.033 (S_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: 398 Temperature: 1.200000 Total energy: -1198.920153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.920153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.238475 (E_RNA) where: Base-Base interactions energy: -822.293 where: short stacking energy: -351.151 Base-Backbone interact. energy: -2.847 local terms energy: -375.098070 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -97.265 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1189.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.789539 (E_RNA) where: Base-Base interactions energy: -806.374 where: short stacking energy: -355.643 Base-Backbone interact. energy: -1.431 local terms energy: -382.984504 where: bonds (distance) C4'-P energy: -80.773 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -94.142 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1091.435521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.435521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.461315 (E_RNA) where: Base-Base interactions energy: -739.919 where: short stacking energy: -297.302 Base-Backbone interact. energy: 0.065 local terms energy: -353.607564 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -86.798 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1096.841036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.841036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.633434 (E_RNA) where: Base-Base interactions energy: -742.975 where: short stacking energy: -286.556 Base-Backbone interact. energy: -2.073 local terms energy: -354.586261 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1570.160613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.160613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.853113 (E_RNA) where: Base-Base interactions energy: -1074.837 where: short stacking energy: -452.367 Base-Backbone interact. energy: -1.771 local terms energy: -495.245206 where: bonds (distance) C4'-P energy: -94.384 bonds (distance) P-C4' energy: -89.889 flat angles C4'-P-C4' energy: -105.474 flat angles P-C4'-P energy: -69.647 tors. eta vs tors. theta energy: -135.851 Dist. restrs. and SS energy: 1.693 (S_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: 399 Temperature: 0.950000 Total energy: -1538.472963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.472963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.835934 (E_RNA) where: Base-Base interactions energy: -1065.348 where: short stacking energy: -452.212 Base-Backbone interact. energy: -4.248 local terms energy: -470.240695 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -66.988 tors. eta vs tors. theta energy: -135.555 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1511.105781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.105781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.296724 (E_RNA) where: Base-Base interactions energy: -1054.495 where: short stacking energy: -456.196 Base-Backbone interact. energy: -0.006 local terms energy: -458.796506 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -84.333 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -70.483 tors. eta vs tors. theta energy: -129.534 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1418.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.489130 (E_RNA) where: Base-Base interactions energy: -950.114 where: short stacking energy: -436.634 Base-Backbone interact. energy: -0.946 local terms energy: -470.428955 where: bonds (distance) C4'-P energy: -93.123 bonds (distance) P-C4' energy: -83.443 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -76.903 tors. eta vs tors. theta energy: -125.032 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1368.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.170995 (E_RNA) where: Base-Base interactions energy: -915.531 where: short stacking energy: -398.313 Base-Backbone interact. energy: -1.032 local terms energy: -453.608064 where: bonds (distance) C4'-P energy: -93.800 bonds (distance) P-C4' energy: -83.314 flat angles C4'-P-C4' energy: -96.993 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -113.286 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1239.460750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.460750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.166029 (E_RNA) where: Base-Base interactions energy: -842.545 where: short stacking energy: -366.182 Base-Backbone interact. energy: -0.899 local terms energy: -396.721067 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -84.107 flat angles C4'-P-C4' energy: -90.106 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -99.321 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1295.605039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.605039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.417728 (E_RNA) where: Base-Base interactions energy: -869.803 where: short stacking energy: -364.894 Base-Backbone interact. energy: -2.802 local terms energy: -423.812784 where: bonds (distance) C4'-P energy: -93.532 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -88.659 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1173.775326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.775326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.817103 (E_RNA) where: Base-Base interactions energy: -805.767 where: short stacking energy: -343.549 Base-Backbone interact. energy: -3.584 local terms energy: -366.466379 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -78.547 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1080.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.931884 (E_RNA) where: Base-Base interactions energy: -749.890 where: short stacking energy: -289.478 Base-Backbone interact. energy: -0.526 local terms energy: -334.515419 where: bonds (distance) C4'-P energy: -80.791 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 4.000 (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: 399 Temperature: 1.350000 Total energy: -1066.941060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.941060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.560902 (E_RNA) where: Base-Base interactions energy: -724.814 where: short stacking energy: -310.991 Base-Backbone interact. energy: -2.392 local terms energy: -342.354837 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -61.605 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1563.310236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.310236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.219583 (E_RNA) where: Base-Base interactions energy: -1066.907 where: short stacking energy: -446.930 Base-Backbone interact. energy: -1.708 local terms energy: -497.605278 where: bonds (distance) C4'-P energy: -91.258 bonds (distance) P-C4' energy: -94.609 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -134.437 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1519.430695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.430695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.484130 (E_RNA) where: Base-Base interactions energy: -1052.099 where: short stacking energy: -429.811 Base-Backbone interact. energy: -3.975 local terms energy: -464.410037 where: bonds (distance) C4'-P energy: -84.537 bonds (distance) P-C4' energy: -91.252 flat angles C4'-P-C4' energy: -95.664 flat angles P-C4'-P energy: -67.448 tors. eta vs tors. theta energy: -125.509 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1498.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.771688 (E_RNA) where: Base-Base interactions energy: -1032.733 where: short stacking energy: -441.092 Base-Backbone interact. energy: -1.197 local terms energy: -466.841606 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -95.693 flat angles C4'-P-C4' energy: -100.618 flat angles P-C4'-P energy: -67.849 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1389.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.708335 (E_RNA) where: Base-Base interactions energy: -923.635 where: short stacking energy: -414.172 Base-Backbone interact. energy: 1.552 local terms energy: -468.626023 where: bonds (distance) C4'-P energy: -84.440 bonds (distance) P-C4' energy: -77.642 flat angles C4'-P-C4' energy: -102.688 flat angles P-C4'-P energy: -77.830 tors. eta vs tors. theta energy: -126.025 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1339.053142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.053142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.749432 (E_RNA) where: Base-Base interactions energy: -899.514 where: short stacking energy: -405.521 Base-Backbone interact. energy: 0.600 local terms energy: -442.835467 where: bonds (distance) C4'-P energy: -78.049 bonds (distance) P-C4' energy: -88.475 flat angles C4'-P-C4' energy: -89.542 flat angles P-C4'-P energy: -72.713 tors. eta vs tors. theta energy: -114.056 Dist. restrs. and SS energy: 2.696 (S_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: 400 Temperature: 1.150000 Total energy: -1290.816498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.816498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.626988 (E_RNA) where: Base-Base interactions energy: -883.375 where: short stacking energy: -398.136 Base-Backbone interact. energy: -2.053 local terms energy: -407.198555 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -81.761 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1190.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.289320 (E_RNA) where: Base-Base interactions energy: -795.548 where: short stacking energy: -351.591 Base-Backbone interact. energy: -1.713 local terms energy: -395.027795 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1228.966034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.086113 (E_RNA) where: Base-Base interactions energy: -849.785 where: short stacking energy: -363.525 Base-Backbone interact. energy: -2.925 local terms energy: -378.376620 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -76.346 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -105.705 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1106.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.825942 (E_RNA) where: Base-Base interactions energy: -786.082 where: short stacking energy: -315.162 Base-Backbone interact. energy: 0.198 local terms energy: -326.941192 where: bonds (distance) C4'-P energy: -86.758 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1090.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.754559 (E_RNA) where: Base-Base interactions energy: -769.508 where: short stacking energy: -313.228 Base-Backbone interact. energy: -1.007 local terms energy: -321.239978 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: 1.698 (S_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: -1571.963950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.963950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.131665 (E_RNA) where: Base-Base interactions energy: -1080.826 where: short stacking energy: -468.189 Base-Backbone interact. energy: -1.839 local terms energy: -491.467055 where: bonds (distance) C4'-P energy: -91.317 bonds (distance) P-C4' energy: -89.068 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -138.509 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1531.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.027386 (E_RNA) where: Base-Base interactions energy: -1046.160 where: short stacking energy: -436.475 Base-Backbone interact. energy: 0.877 local terms energy: -488.743802 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -102.161 flat angles P-C4'-P energy: -68.080 tors. eta vs tors. theta energy: -127.126 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1480.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.819140 (E_RNA) where: Base-Base interactions energy: -1021.278 where: short stacking energy: -432.840 Base-Backbone interact. energy: -1.992 local terms energy: -458.548938 where: bonds (distance) C4'-P energy: -90.468 bonds (distance) P-C4' energy: -81.740 flat angles C4'-P-C4' energy: -94.896 flat angles P-C4'-P energy: -66.743 tors. eta vs tors. theta energy: -124.702 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1341.175352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.175352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.430953 (E_RNA) where: Base-Base interactions energy: -884.347 where: short stacking energy: -372.535 Base-Backbone interact. energy: -1.190 local terms energy: -456.893737 where: bonds (distance) C4'-P energy: -94.652 bonds (distance) P-C4' energy: -97.081 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -102.722 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1402.002836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.002836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.036443 (E_RNA) where: Base-Base interactions energy: -961.847 where: short stacking energy: -412.569 Base-Backbone interact. energy: -0.716 local terms energy: -441.473014 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -96.343 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -118.593 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1299.639579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.639579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.048612 (E_RNA) where: Base-Base interactions energy: -883.835 where: short stacking energy: -372.563 Base-Backbone interact. energy: -4.740 local terms energy: -412.473152 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -82.392 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -66.106 tors. eta vs tors. theta energy: -99.275 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1199.225175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.225175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.967230 (E_RNA) where: Base-Base interactions energy: -827.366 where: short stacking energy: -366.049 Base-Backbone interact. energy: 0.607 local terms energy: -375.208249 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1207.505374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.505374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.206048 (E_RNA) where: Base-Base interactions energy: -818.893 where: short stacking energy: -348.609 Base-Backbone interact. energy: -1.606 local terms energy: -388.707380 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -82.708 flat angles C4'-P-C4' energy: -91.258 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1127.835745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.835745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.018444 (E_RNA) where: Base-Base interactions energy: -766.054 where: short stacking energy: -316.236 Base-Backbone interact. energy: -3.479 local terms energy: -360.485583 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1069.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.966935 (E_RNA) where: Base-Base interactions energy: -735.882 where: short stacking energy: -296.999 Base-Backbone interact. energy: 0.432 local terms energy: -335.516552 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1613.666313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.666313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.712277 (E_RNA) where: Base-Base interactions energy: -1120.252 where: short stacking energy: -478.733 Base-Backbone interact. energy: -1.870 local terms energy: -492.590320 where: bonds (distance) C4'-P energy: -89.140 bonds (distance) P-C4' energy: -89.828 flat angles C4'-P-C4' energy: -99.455 flat angles P-C4'-P energy: -72.038 tors. eta vs tors. theta energy: -142.129 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1495.895019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.895019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.524482 (E_RNA) where: Base-Base interactions energy: -1039.195 where: short stacking energy: -436.560 Base-Backbone interact. energy: -0.126 local terms energy: -458.203512 where: bonds (distance) C4'-P energy: -87.104 bonds (distance) P-C4' energy: -92.232 flat angles C4'-P-C4' energy: -99.377 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -111.209 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1501.567786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.567786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.354309 (E_RNA) where: Base-Base interactions energy: -1019.069 where: short stacking energy: -416.932 Base-Backbone interact. energy: -1.797 local terms energy: -482.488594 where: bonds (distance) C4'-P energy: -90.385 bonds (distance) P-C4' energy: -96.196 flat angles C4'-P-C4' energy: -101.391 flat angles P-C4'-P energy: -70.115 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. 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: -1336.970575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.970575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.396241 (E_RNA) where: Base-Base interactions energy: -908.916 where: short stacking energy: -365.520 Base-Backbone interact. energy: -0.094 local terms energy: -430.386690 where: bonds (distance) C4'-P energy: -85.225 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -108.757 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1403.833744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.833744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.888804 (E_RNA) where: Base-Base interactions energy: -971.838 where: short stacking energy: -430.687 Base-Backbone interact. energy: -1.406 local terms energy: -432.644367 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -82.868 flat angles C4'-P-C4' energy: -94.725 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -121.446 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1280.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.340829 (E_RNA) where: Base-Base interactions energy: -866.455 where: short stacking energy: -367.661 Base-Backbone interact. energy: -2.730 local terms energy: -412.156281 where: bonds (distance) C4'-P energy: -81.394 bonds (distance) P-C4' energy: -88.463 flat angles C4'-P-C4' energy: -82.916 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -93.839 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1238.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.067553 (E_RNA) where: Base-Base interactions energy: -861.278 where: short stacking energy: -370.897 Base-Backbone interact. energy: -0.293 local terms energy: -379.496496 where: bonds (distance) C4'-P energy: -84.439 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. 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: -1137.608807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.019951 (E_RNA) where: Base-Base interactions energy: -768.365 where: short stacking energy: -328.903 Base-Backbone interact. energy: -3.062 local terms energy: -367.593447 where: bonds (distance) C4'-P energy: -82.201 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -80.721 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1113.524099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.524099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.450117 (E_RNA) where: Base-Base interactions energy: -756.260 where: short stacking energy: -331.242 Base-Backbone interact. energy: 3.692 local terms energy: -363.882325 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1112.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.424810 (E_RNA) where: Base-Base interactions energy: -768.344 where: short stacking energy: -295.422 Base-Backbone interact. energy: 7.228 local terms energy: -355.308519 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -84.745 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1576.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.272502 (E_RNA) where: Base-Base interactions energy: -1077.666 where: short stacking energy: -466.569 Base-Backbone interact. energy: -1.582 local terms energy: -499.024280 where: bonds (distance) C4'-P energy: -87.088 bonds (distance) P-C4' energy: -94.879 flat angles C4'-P-C4' energy: -102.981 flat angles P-C4'-P energy: -74.784 tors. eta vs tors. theta energy: -139.292 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1537.511111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.511111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.048208 (E_RNA) where: Base-Base interactions energy: -1062.136 where: short stacking energy: -485.919 Base-Backbone interact. energy: -1.406 local terms energy: -475.506785 where: bonds (distance) C4'-P energy: -96.551 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -103.790 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -137.854 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1452.601710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.601710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.029819 (E_RNA) where: Base-Base interactions energy: -1019.478 where: short stacking energy: -406.898 Base-Backbone interact. energy: -0.526 local terms energy: -434.025989 where: bonds (distance) C4'-P energy: -90.166 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -109.399 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1376.884757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.884757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.300298 (E_RNA) where: Base-Base interactions energy: -919.418 where: short stacking energy: -397.512 Base-Backbone interact. energy: -0.339 local terms energy: -458.543488 where: bonds (distance) C4'-P energy: -89.799 bonds (distance) P-C4' energy: -85.858 flat angles C4'-P-C4' energy: -98.829 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1380.483881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.483881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.455212 (E_RNA) where: Base-Base interactions energy: -955.085 where: short stacking energy: -409.107 Base-Backbone interact. energy: 4.234 local terms energy: -431.604936 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -89.402 flat angles C4'-P-C4' energy: -87.268 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1302.094377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.094377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.993096 (E_RNA) where: Base-Base interactions energy: -908.583 where: short stacking energy: -391.578 Base-Backbone interact. energy: 0.811 local terms energy: -396.220951 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -86.055 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: 1.899 (S_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: 403 Temperature: 1.200000 Total energy: -1283.113971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.113971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.190307 (E_RNA) where: Base-Base interactions energy: -864.428 where: short stacking energy: -363.150 Base-Backbone interact. energy: 0.164 local terms energy: -419.926797 where: bonds (distance) C4'-P energy: -87.638 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -94.896 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -103.503 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1123.775698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.775698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.203576 (E_RNA) where: Base-Base interactions energy: -751.870 where: short stacking energy: -314.952 Base-Backbone interact. energy: -3.161 local terms energy: -371.172874 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -92.470 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1177.805498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.805498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.320718 (E_RNA) where: Base-Base interactions energy: -835.413 where: short stacking energy: -336.858 Base-Backbone interact. energy: -2.059 local terms energy: -340.848732 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -74.282 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1120.128591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.128591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.575601 (E_RNA) where: Base-Base interactions energy: -770.864 where: short stacking energy: -331.875 Base-Backbone interact. energy: -1.746 local terms energy: -348.965883 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -81.712 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -85.034 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1581.465113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.465113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.463887 (E_RNA) where: Base-Base interactions energy: -1078.067 where: short stacking energy: -478.831 Base-Backbone interact. energy: -1.311 local terms energy: -503.085359 where: bonds (distance) C4'-P energy: -93.095 bonds (distance) P-C4' energy: -97.460 flat angles C4'-P-C4' energy: -106.747 flat angles P-C4'-P energy: -67.536 tors. eta vs tors. theta energy: -138.248 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1527.398890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.398890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.175864 (E_RNA) where: Base-Base interactions energy: -1056.542 where: short stacking energy: -452.528 Base-Backbone interact. energy: 0.858 local terms energy: -473.492033 where: bonds (distance) C4'-P energy: -95.127 bonds (distance) P-C4' energy: -83.737 flat angles C4'-P-C4' energy: -89.351 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -141.959 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1456.281351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.281351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.204646 (E_RNA) where: Base-Base interactions energy: -1017.335 where: short stacking energy: -399.685 Base-Backbone interact. energy: -3.617 local terms energy: -437.252159 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -106.685 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -100.299 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1400.888951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.888951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.438420 (E_RNA) where: Base-Base interactions energy: -971.766 where: short stacking energy: -411.138 Base-Backbone interact. energy: 1.860 local terms energy: -433.532724 where: bonds (distance) C4'-P energy: -85.721 bonds (distance) P-C4' energy: -90.509 flat angles C4'-P-C4' energy: -94.147 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -108.893 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1396.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.039895 (E_RNA) where: Base-Base interactions energy: -975.896 where: short stacking energy: -419.572 Base-Backbone interact. energy: -0.576 local terms energy: -421.567524 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -113.771 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1326.936224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.936224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.615329 (E_RNA) where: Base-Base interactions energy: -923.425 where: short stacking energy: -372.055 Base-Backbone interact. energy: 1.263 local terms energy: -407.453179 where: bonds (distance) C4'-P energy: -80.464 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -88.250 flat angles P-C4'-P energy: -61.662 tors. eta vs tors. theta energy: -100.645 Dist. restrs. and SS energy: 2.679 (S_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: 404 Temperature: 1.200000 Total energy: -1239.960571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.960571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.914087 (E_RNA) where: Base-Base interactions energy: -841.594 where: short stacking energy: -360.855 Base-Backbone interact. energy: -1.461 local terms energy: -398.859099 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -71.981 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1167.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.103930 (E_RNA) where: Base-Base interactions energy: -797.721 where: short stacking energy: -318.894 Base-Backbone interact. energy: -1.683 local terms energy: -369.700455 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -92.267 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1102.947865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.947865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.018424 (E_RNA) where: Base-Base interactions energy: -733.268 where: short stacking energy: -287.132 Base-Backbone interact. energy: -0.138 local terms energy: -371.612079 where: bonds (distance) C4'-P energy: -85.786 bonds (distance) P-C4' energy: -89.035 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1134.177744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.177744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.911186 (E_RNA) where: Base-Base interactions energy: -771.658 where: short stacking energy: -326.544 Base-Backbone interact. energy: 0.801 local terms energy: -365.054106 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -77.909 flat angles C4'-P-C4' energy: -84.419 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -84.623 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1594.229098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.229098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.021432 (E_RNA) where: Base-Base interactions energy: -1081.473 where: short stacking energy: -482.363 Base-Backbone interact. energy: 1.795 local terms energy: -516.343195 where: bonds (distance) C4'-P energy: -90.715 bonds (distance) P-C4' energy: -103.980 flat angles C4'-P-C4' energy: -112.088 flat angles P-C4'-P energy: -72.802 tors. eta vs tors. theta energy: -136.758 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1556.393448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.393448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.216988 (E_RNA) where: Base-Base interactions energy: -1084.414 where: short stacking energy: -470.704 Base-Backbone interact. energy: 5.042 local terms energy: -477.845224 where: bonds (distance) C4'-P energy: -88.067 bonds (distance) P-C4' energy: -89.350 flat angles C4'-P-C4' energy: -96.024 flat angles P-C4'-P energy: -67.143 tors. eta vs tors. theta energy: -137.262 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1455.986423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.986423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.749898 (E_RNA) where: Base-Base interactions energy: -1026.600 where: short stacking energy: -406.107 Base-Backbone interact. energy: -0.913 local terms energy: -429.236813 where: bonds (distance) C4'-P energy: -91.938 bonds (distance) P-C4' energy: -85.746 flat angles C4'-P-C4' energy: -94.167 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -105.428 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1372.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.167205 (E_RNA) where: Base-Base interactions energy: -948.737 where: short stacking energy: -395.155 Base-Backbone interact. energy: -0.587 local terms energy: -424.843288 where: bonds (distance) C4'-P energy: -82.632 bonds (distance) P-C4' energy: -78.171 flat angles C4'-P-C4' energy: -92.485 flat angles P-C4'-P energy: -67.110 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1371.938322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.938322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.147040 (E_RNA) where: Base-Base interactions energy: -932.167 where: short stacking energy: -393.374 Base-Backbone interact. energy: 2.090 local terms energy: -443.070143 where: bonds (distance) C4'-P energy: -78.107 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -122.126 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1267.736624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.030739 (E_RNA) where: Base-Base interactions energy: -889.050 where: short stacking energy: -375.071 Base-Backbone interact. energy: 2.344 local terms energy: -382.325272 where: bonds (distance) C4'-P energy: -66.679 bonds (distance) P-C4' energy: -76.929 flat angles C4'-P-C4' energy: -84.645 flat angles P-C4'-P energy: -57.742 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1222.703614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.703614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.919339 (E_RNA) where: Base-Base interactions energy: -838.972 where: short stacking energy: -366.117 Base-Backbone interact. energy: 0.030 local terms energy: -384.977981 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -93.726 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1135.002292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.341891 (E_RNA) where: Base-Base interactions energy: -767.137 where: short stacking energy: -317.381 Base-Backbone interact. energy: -1.346 local terms energy: -367.859074 where: bonds (distance) C4'-P energy: -81.165 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -83.614 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1128.699478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.699478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.841588 (E_RNA) where: Base-Base interactions energy: -790.305 where: short stacking energy: -330.576 Base-Backbone interact. energy: 2.078 local terms energy: -341.614437 where: bonds (distance) C4'-P energy: -64.239 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -90.395 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1109.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.837310 (E_RNA) where: Base-Base interactions energy: -758.584 where: short stacking energy: -314.986 Base-Backbone interact. energy: -1.136 local terms energy: -353.118284 where: bonds (distance) C4'-P energy: -89.613 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: 3.082 (S_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: -1571.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.942921 (E_RNA) where: Base-Base interactions energy: -1089.274 where: short stacking energy: -481.080 Base-Backbone interact. energy: -1.290 local terms energy: -483.378554 where: bonds (distance) C4'-P energy: -85.001 bonds (distance) P-C4' energy: -89.050 flat angles C4'-P-C4' energy: -105.924 flat angles P-C4'-P energy: -62.762 tors. eta vs tors. theta energy: -140.641 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1561.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.158537 (E_RNA) where: Base-Base interactions energy: -1079.920 where: short stacking energy: -470.836 Base-Backbone interact. energy: 3.649 local terms energy: -485.887187 where: bonds (distance) C4'-P energy: -89.903 bonds (distance) P-C4' energy: -83.419 flat angles C4'-P-C4' energy: -102.090 flat angles P-C4'-P energy: -79.670 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1446.459718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.459718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.923354 (E_RNA) where: Base-Base interactions energy: -985.715 where: short stacking energy: -420.107 Base-Backbone interact. energy: -0.930 local terms energy: -461.278584 where: bonds (distance) C4'-P energy: -82.407 bonds (distance) P-C4' energy: -90.505 flat angles C4'-P-C4' energy: -94.091 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -128.880 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1419.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.717848 (E_RNA) where: Base-Base interactions energy: -982.140 where: short stacking energy: -408.476 Base-Backbone interact. energy: -0.895 local terms energy: -437.682304 where: bonds (distance) C4'-P energy: -87.051 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -101.554 flat angles P-C4'-P energy: -70.563 tors. eta vs tors. theta energy: -102.721 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1350.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.195449 (E_RNA) where: Base-Base interactions energy: -942.408 where: short stacking energy: -394.666 Base-Backbone interact. energy: 0.210 local terms energy: -409.998234 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -92.949 flat angles P-C4'-P energy: -60.884 tors. eta vs tors. theta energy: -106.756 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1288.417812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.417812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.582774 (E_RNA) where: Base-Base interactions energy: -899.415 where: short stacking energy: -385.614 Base-Backbone interact. energy: -1.833 local terms energy: -388.334981 where: bonds (distance) C4'-P energy: -78.981 bonds (distance) P-C4' energy: -78.100 flat angles C4'-P-C4' energy: -82.219 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1258.371352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.371352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.356426 (E_RNA) where: Base-Base interactions energy: -876.810 where: short stacking energy: -365.978 Base-Backbone interact. energy: 7.965 local terms energy: -390.511218 where: bonds (distance) C4'-P energy: -90.351 bonds (distance) P-C4' energy: -70.844 flat angles C4'-P-C4' energy: -88.771 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -92.002 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1128.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.671770 (E_RNA) where: Base-Base interactions energy: -761.579 where: short stacking energy: -318.602 Base-Backbone interact. energy: -1.010 local terms energy: -368.082678 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -76.340 flat angles C4'-P-C4' energy: -83.743 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1139.051031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.051031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.719463 (E_RNA) where: Base-Base interactions energy: -784.167 where: short stacking energy: -340.474 Base-Backbone interact. energy: -1.977 local terms energy: -356.575092 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -85.625 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -82.883 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1094.238759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.238759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.204979 (E_RNA) where: Base-Base interactions energy: -754.123 where: short stacking energy: -318.865 Base-Backbone interact. energy: -1.201 local terms energy: -340.880361 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -73.241 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1578.447809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.447809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.731152 (E_RNA) where: Base-Base interactions energy: -1084.049 where: short stacking energy: -471.424 Base-Backbone interact. energy: -2.045 local terms energy: -494.636314 where: bonds (distance) C4'-P energy: -96.716 bonds (distance) P-C4' energy: -94.347 flat angles C4'-P-C4' energy: -105.035 flat angles P-C4'-P energy: -66.044 tors. eta vs tors. theta energy: -132.495 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1544.054359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.054359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.466981 (E_RNA) where: Base-Base interactions energy: -1069.538 where: short stacking energy: -462.133 Base-Backbone interact. energy: 0.109 local terms energy: -476.037653 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -105.519 flat angles P-C4'-P energy: -70.851 tors. eta vs tors. theta energy: -128.322 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1432.691428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.691428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.477459 (E_RNA) where: Base-Base interactions energy: -987.441 where: short stacking energy: -419.706 Base-Backbone interact. energy: -1.375 local terms energy: -445.661798 where: bonds (distance) C4'-P energy: -80.698 bonds (distance) P-C4' energy: -82.375 flat angles C4'-P-C4' energy: -106.057 flat angles P-C4'-P energy: -61.611 tors. eta vs tors. theta energy: -114.920 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1433.596610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.596610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.361414 (E_RNA) where: Base-Base interactions energy: -1013.904 where: short stacking energy: -415.582 Base-Backbone interact. energy: 4.054 local terms energy: -425.511868 where: bonds (distance) C4'-P energy: -71.360 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -99.093 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1390.645083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.492076 (E_RNA) where: Base-Base interactions energy: -952.282 where: short stacking energy: -406.867 Base-Backbone interact. energy: 2.025 local terms energy: -442.235403 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -86.746 flat angles C4'-P-C4' energy: -101.593 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -112.907 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1280.294537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.294537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.842485 (E_RNA) where: Base-Base interactions energy: -858.046 where: short stacking energy: -383.245 Base-Backbone interact. energy: -0.812 local terms energy: -425.984463 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -90.129 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -116.280 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1261.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.893029 (E_RNA) where: Base-Base interactions energy: -845.125 where: short stacking energy: -379.027 Base-Backbone interact. energy: 0.379 local terms energy: -418.147211 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -96.711 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -107.371 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1147.025902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.025902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.597894 (E_RNA) where: Base-Base interactions energy: -782.739 where: short stacking energy: -332.886 Base-Backbone interact. energy: -0.410 local terms energy: -365.448870 where: bonds (distance) C4'-P energy: -84.250 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1146.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.187667 (E_RNA) where: Base-Base interactions energy: -798.655 where: short stacking energy: -323.695 Base-Backbone interact. energy: -2.558 local terms energy: -347.974532 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -74.469 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1078.523479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.414484 (E_RNA) where: Base-Base interactions energy: -759.209 where: short stacking energy: -322.463 Base-Backbone interact. energy: 0.789 local terms energy: -327.994767 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1571.221081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.878578 (E_RNA) where: Base-Base interactions energy: -1089.496 where: short stacking energy: -469.268 Base-Backbone interact. energy: 0.320 local terms energy: -483.702594 where: bonds (distance) C4'-P energy: -93.236 bonds (distance) P-C4' energy: -92.064 flat angles C4'-P-C4' energy: -102.513 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -131.031 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1558.139991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.139991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.791748 (E_RNA) where: Base-Base interactions energy: -1064.561 where: short stacking energy: -447.742 Base-Backbone interact. energy: -1.984 local terms energy: -493.246181 where: bonds (distance) C4'-P energy: -87.653 bonds (distance) P-C4' energy: -88.895 flat angles C4'-P-C4' energy: -109.394 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -137.700 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1470.905693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.905693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.457438 (E_RNA) where: Base-Base interactions energy: -1035.642 where: short stacking energy: -425.586 Base-Backbone interact. energy: -2.901 local terms energy: -434.914072 where: bonds (distance) C4'-P energy: -98.328 bonds (distance) P-C4' energy: -79.955 flat angles C4'-P-C4' energy: -89.036 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -110.880 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1416.186562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.186562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.595390 (E_RNA) where: Base-Base interactions energy: -956.600 where: short stacking energy: -392.602 Base-Backbone interact. energy: 2.044 local terms energy: -463.039134 where: bonds (distance) C4'-P energy: -86.872 bonds (distance) P-C4' energy: -89.679 flat angles C4'-P-C4' energy: -99.487 flat angles P-C4'-P energy: -72.145 tors. eta vs tors. theta energy: -114.857 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1356.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.652606 (E_RNA) where: Base-Base interactions energy: -931.813 where: short stacking energy: -418.718 Base-Backbone interact. energy: -3.053 local terms energy: -422.786747 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -113.023 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1283.510792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.510792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.734637 (E_RNA) where: Base-Base interactions energy: -894.497 where: short stacking energy: -387.373 Base-Backbone interact. energy: -1.215 local terms energy: -390.022844 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -81.792 flat angles C4'-P-C4' energy: -85.873 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1265.247773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.247773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.794726 (E_RNA) where: Base-Base interactions energy: -856.507 where: short stacking energy: -374.331 Base-Backbone interact. energy: 0.061 local terms energy: -410.348575 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -84.895 flat angles C4'-P-C4' energy: -90.913 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -103.028 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1152.050867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.050867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.125260 (E_RNA) where: Base-Base interactions energy: -784.133 where: short stacking energy: -340.090 Base-Backbone interact. energy: -3.715 local terms energy: -366.276981 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1101.785448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.658208 (E_RNA) where: Base-Base interactions energy: -772.531 where: short stacking energy: -310.097 Base-Backbone interact. energy: 1.233 local terms energy: -331.360328 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1100.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.050217 (E_RNA) where: Base-Base interactions energy: -763.017 where: short stacking energy: -323.446 Base-Backbone interact. energy: -3.073 local terms energy: -336.959766 where: bonds (distance) C4'-P energy: -77.005 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -78.285 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1582.528417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.528417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.067877 (E_RNA) where: Base-Base interactions energy: -1086.113 where: short stacking energy: -474.591 Base-Backbone interact. energy: -0.809 local terms energy: -496.146131 where: bonds (distance) C4'-P energy: -90.540 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -107.831 flat angles P-C4'-P energy: -66.110 tors. eta vs tors. theta energy: -134.797 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1522.893258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.893258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.770049 (E_RNA) where: Base-Base interactions energy: -1054.533 where: short stacking energy: -441.003 Base-Backbone interact. energy: -2.019 local terms energy: -468.218150 where: bonds (distance) C4'-P energy: -83.331 bonds (distance) P-C4' energy: -88.844 flat angles C4'-P-C4' energy: -106.392 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -122.624 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1484.276513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.276513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.310675 (E_RNA) where: Base-Base interactions energy: -1035.210 where: short stacking energy: -428.359 Base-Backbone interact. energy: -1.177 local terms energy: -448.923804 where: bonds (distance) C4'-P energy: -79.761 bonds (distance) P-C4' energy: -89.188 flat angles C4'-P-C4' energy: -104.007 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -109.504 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1408.050562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.050562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.119884 (E_RNA) where: Base-Base interactions energy: -941.798 where: short stacking energy: -411.380 Base-Backbone interact. energy: -1.140 local terms energy: -467.181966 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -101.414 flat angles C4'-P-C4' energy: -97.450 flat angles P-C4'-P energy: -68.788 tors. eta vs tors. theta energy: -120.725 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1342.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.828126 (E_RNA) where: Base-Base interactions energy: -907.944 where: short stacking energy: -380.263 Base-Backbone interact. energy: -1.797 local terms energy: -435.087279 where: bonds (distance) C4'-P energy: -93.576 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -98.035 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -107.671 Dist. restrs. and SS energy: 1.854 (S_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: 409 Temperature: 1.150000 Total energy: -1290.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.887337 (E_RNA) where: Base-Base interactions energy: -858.303 where: short stacking energy: -362.266 Base-Backbone interact. energy: -0.816 local terms energy: -432.768614 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -90.727 flat angles C4'-P-C4' energy: -94.352 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1253.223848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.223848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.879399 (E_RNA) where: Base-Base interactions energy: -875.249 where: short stacking energy: -366.724 Base-Backbone interact. energy: -0.948 local terms energy: -378.683024 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -92.903 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -94.715 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1164.723738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.723738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.358786 (E_RNA) where: Base-Base interactions energy: -793.889 where: short stacking energy: -343.475 Base-Backbone interact. energy: -2.065 local terms energy: -370.405156 where: bonds (distance) C4'-P energy: -79.747 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1068.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.804217 (E_RNA) where: Base-Base interactions energy: -739.324 where: short stacking energy: -297.526 Base-Backbone interact. energy: 1.503 local terms energy: -331.983649 where: bonds (distance) C4'-P energy: -74.944 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1102.407978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.253505 (E_RNA) where: Base-Base interactions energy: -757.040 where: short stacking energy: -316.915 Base-Backbone interact. energy: 0.214 local terms energy: -348.427264 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 2.846 (S_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: -1594.481432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.481432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.702529 (E_RNA) where: Base-Base interactions energy: -1113.719 where: short stacking energy: -479.143 Base-Backbone interact. energy: -1.453 local terms energy: -480.530481 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -92.084 flat angles C4'-P-C4' energy: -102.139 flat angles P-C4'-P energy: -70.244 tors. eta vs tors. theta energy: -137.394 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1537.645429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.645429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.800995 (E_RNA) where: Base-Base interactions energy: -1039.776 where: short stacking energy: -463.615 Base-Backbone interact. energy: -1.903 local terms energy: -497.121276 where: bonds (distance) C4'-P energy: -88.187 bonds (distance) P-C4' energy: -87.075 flat angles C4'-P-C4' energy: -109.723 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -139.027 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1487.363610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.363610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.311301 (E_RNA) where: Base-Base interactions energy: -1034.291 where: short stacking energy: -433.106 Base-Backbone interact. energy: 2.106 local terms energy: -457.126089 where: bonds (distance) C4'-P energy: -76.189 bonds (distance) P-C4' energy: -85.810 flat angles C4'-P-C4' energy: -100.698 flat angles P-C4'-P energy: -65.244 tors. eta vs tors. theta energy: -129.186 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1420.356763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.356763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.624007 (E_RNA) where: Base-Base interactions energy: -964.639 where: short stacking energy: -391.579 Base-Backbone interact. energy: -2.156 local terms energy: -454.828488 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -89.114 flat angles C4'-P-C4' energy: -98.424 flat angles P-C4'-P energy: -75.882 tors. eta vs tors. theta energy: -116.070 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1326.690536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.690536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.471898 (E_RNA) where: Base-Base interactions energy: -897.397 where: short stacking energy: -389.496 Base-Backbone interact. energy: -0.761 local terms energy: -429.314365 where: bonds (distance) C4'-P energy: -75.645 bonds (distance) P-C4' energy: -87.082 flat angles C4'-P-C4' energy: -97.616 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -111.575 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1296.892643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.892643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.419362 (E_RNA) where: Base-Base interactions energy: -896.244 where: short stacking energy: -398.052 Base-Backbone interact. energy: -1.708 local terms energy: -402.466516 where: bonds (distance) C4'-P energy: -73.868 bonds (distance) P-C4' energy: -80.090 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -55.375 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1257.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.314278 (E_RNA) where: Base-Base interactions energy: -856.365 where: short stacking energy: -375.310 Base-Backbone interact. energy: 6.142 local terms energy: -409.091144 where: bonds (distance) C4'-P energy: -69.061 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -89.729 flat angles P-C4'-P energy: -65.232 tors. eta vs tors. theta energy: -104.539 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1148.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.046524 (E_RNA) where: Base-Base interactions energy: -773.528 where: short stacking energy: -324.974 Base-Backbone interact. energy: -1.126 local terms energy: -375.392546 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -85.679 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1117.696144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.696144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.636446 (E_RNA) where: Base-Base interactions energy: -779.590 where: short stacking energy: -321.591 Base-Backbone interact. energy: 1.610 local terms energy: -340.657032 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -86.745 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1045.059684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.059684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.351452 (E_RNA) where: Base-Base interactions energy: -717.350 where: short stacking energy: -290.127 Base-Backbone interact. energy: -0.440 local terms energy: -331.561669 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1575.775276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.775276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.792499 (E_RNA) where: Base-Base interactions energy: -1073.647 where: short stacking energy: -460.245 Base-Backbone interact. energy: -3.264 local terms energy: -499.881091 where: bonds (distance) C4'-P energy: -93.714 bonds (distance) P-C4' energy: -95.800 flat angles C4'-P-C4' energy: -106.004 flat angles P-C4'-P energy: -70.058 tors. eta vs tors. theta energy: -134.306 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1558.680574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.680574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.230188 (E_RNA) where: Base-Base interactions energy: -1086.907 where: short stacking energy: -472.004 Base-Backbone interact. energy: -1.230 local terms energy: -471.093353 where: bonds (distance) C4'-P energy: -88.678 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -100.022 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: -140.293 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1486.681495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.681495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.359966 (E_RNA) where: Base-Base interactions energy: -1009.045 where: short stacking energy: -428.611 Base-Backbone interact. energy: -1.027 local terms energy: -479.287467 where: bonds (distance) C4'-P energy: -96.203 bonds (distance) P-C4' energy: -94.905 flat angles C4'-P-C4' energy: -98.586 flat angles P-C4'-P energy: -70.901 tors. eta vs tors. theta energy: -118.692 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1424.469813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.135949 (E_RNA) where: Base-Base interactions energy: -978.635 where: short stacking energy: -414.729 Base-Backbone interact. energy: -0.417 local terms energy: -447.083774 where: bonds (distance) C4'-P energy: -89.869 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -96.662 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -122.401 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1338.945708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.819035 (E_RNA) where: Base-Base interactions energy: -919.403 where: short stacking energy: -399.863 Base-Backbone interact. energy: -2.177 local terms energy: -418.238765 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -82.295 flat angles C4'-P-C4' energy: -94.806 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -102.668 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1305.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.423715 (E_RNA) where: Base-Base interactions energy: -885.560 where: short stacking energy: -372.543 Base-Backbone interact. energy: 0.500 local terms energy: -422.363823 where: bonds (distance) C4'-P energy: -77.928 bonds (distance) P-C4' energy: -88.066 flat angles C4'-P-C4' energy: -105.746 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -99.713 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1208.152027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.152027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.731310 (E_RNA) where: Base-Base interactions energy: -844.097 where: short stacking energy: -360.172 Base-Backbone interact. energy: -1.853 local terms energy: -365.781128 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -91.138 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1201.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.390804 (E_RNA) where: Base-Base interactions energy: -825.548 where: short stacking energy: -339.547 Base-Backbone interact. energy: -4.100 local terms energy: -374.742662 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1152.114472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.114472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.701273 (E_RNA) where: Base-Base interactions energy: -798.861 where: short stacking energy: -326.746 Base-Backbone interact. energy: -0.861 local terms energy: -353.978941 where: bonds (distance) C4'-P energy: -83.048 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1086.078169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.078169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.315853 (E_RNA) where: Base-Base interactions energy: -751.689 where: short stacking energy: -331.058 Base-Backbone interact. energy: 3.904 local terms energy: -343.530481 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -87.500 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1603.475298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.475298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.224076 (E_RNA) where: Base-Base interactions energy: -1130.690 where: short stacking energy: -481.929 Base-Backbone interact. energy: -0.246 local terms energy: -473.287662 where: bonds (distance) C4'-P energy: -87.780 bonds (distance) P-C4' energy: -87.694 flat angles C4'-P-C4' energy: -103.298 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -129.044 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1552.493795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.493795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.604288 (E_RNA) where: Base-Base interactions energy: -1060.837 where: short stacking energy: -471.677 Base-Backbone interact. energy: -2.252 local terms energy: -490.515226 where: bonds (distance) C4'-P energy: -99.382 bonds (distance) P-C4' energy: -88.339 flat angles C4'-P-C4' energy: -98.289 flat angles P-C4'-P energy: -72.615 tors. eta vs tors. theta energy: -131.890 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1523.653095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.653095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.156496 (E_RNA) where: Base-Base interactions energy: -1085.061 where: short stacking energy: -462.518 Base-Backbone interact. energy: -1.886 local terms energy: -438.209807 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -121.087 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1412.216256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.216256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.785412 (E_RNA) where: Base-Base interactions energy: -953.680 where: short stacking energy: -395.462 Base-Backbone interact. energy: 1.568 local terms energy: -461.672991 where: bonds (distance) C4'-P energy: -83.167 bonds (distance) P-C4' energy: -96.235 flat angles C4'-P-C4' energy: -102.394 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -107.809 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1357.829621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.829621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.511821 (E_RNA) where: Base-Base interactions energy: -920.655 where: short stacking energy: -407.689 Base-Backbone interact. energy: -1.320 local terms energy: -437.536056 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -96.619 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -123.640 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1293.977756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.977756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.506639 (E_RNA) where: Base-Base interactions energy: -881.852 where: short stacking energy: -381.944 Base-Backbone interact. energy: -0.449 local terms energy: -413.205276 where: bonds (distance) C4'-P energy: -84.903 bonds (distance) P-C4' energy: -85.273 flat angles C4'-P-C4' energy: -89.844 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1250.072326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.072326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.596078 (E_RNA) where: Base-Base interactions energy: -887.311 where: short stacking energy: -347.173 Base-Backbone interact. energy: 2.343 local terms energy: -367.627680 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -83.749 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -90.645 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1205.829663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.829663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.682958 (E_RNA) where: Base-Base interactions energy: -834.712 where: short stacking energy: -347.226 Base-Backbone interact. energy: -1.391 local terms energy: -371.580263 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1154.586979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.586979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.828857 (E_RNA) where: Base-Base interactions energy: -800.045 where: short stacking energy: -340.658 Base-Backbone interact. energy: 1.582 local terms energy: -359.365164 where: bonds (distance) C4'-P energy: -69.225 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -85.394 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1070.735121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.735121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.253361 (E_RNA) where: Base-Base interactions energy: -744.610 where: short stacking energy: -293.034 Base-Backbone interact. energy: -0.701 local terms energy: -331.942849 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1603.837241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.837241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.417972 (E_RNA) where: Base-Base interactions energy: -1112.999 where: short stacking energy: -489.718 Base-Backbone interact. energy: -0.749 local terms energy: -491.669501 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -87.016 flat angles C4'-P-C4' energy: -106.991 flat angles P-C4'-P energy: -74.787 tors. eta vs tors. theta energy: -140.551 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1563.444994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.444994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.033356 (E_RNA) where: Base-Base interactions energy: -1089.503 where: short stacking energy: -454.515 Base-Backbone interact. energy: -1.973 local terms energy: -474.557301 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -92.108 flat angles C4'-P-C4' energy: -95.714 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -133.666 Dist. restrs. and SS energy: 2.588 (S_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: 413 Temperature: 1.000000 Total energy: -1498.565679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.565679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.140788 (E_RNA) where: Base-Base interactions energy: -1043.496 where: short stacking energy: -441.060 Base-Backbone interact. energy: -1.909 local terms energy: -454.735996 where: bonds (distance) C4'-P energy: -90.679 bonds (distance) P-C4' energy: -81.030 flat angles C4'-P-C4' energy: -99.209 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -122.900 Dist. restrs. and SS energy: 1.575 (S_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: 413 Temperature: 1.050000 Total energy: -1432.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.336974 (E_RNA) where: Base-Base interactions energy: -967.279 where: short stacking energy: -424.991 Base-Backbone interact. energy: -2.814 local terms energy: -464.244041 where: bonds (distance) C4'-P energy: -84.588 bonds (distance) P-C4' energy: -89.000 flat angles C4'-P-C4' energy: -95.786 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -121.978 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1343.716943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.716943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.492172 (E_RNA) where: Base-Base interactions energy: -909.138 where: short stacking energy: -396.974 Base-Backbone interact. energy: -1.378 local terms energy: -433.975626 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -92.148 flat angles C4'-P-C4' energy: -100.017 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1296.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.875514 (E_RNA) where: Base-Base interactions energy: -871.791 where: short stacking energy: -374.689 Base-Backbone interact. energy: 0.094 local terms energy: -426.178012 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -81.013 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -69.783 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1280.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.955644 (E_RNA) where: Base-Base interactions energy: -906.645 where: short stacking energy: -383.441 Base-Backbone interact. energy: -0.275 local terms energy: -375.036224 where: bonds (distance) C4'-P energy: -69.285 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -87.644 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -106.379 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1185.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.903342 (E_RNA) where: Base-Base interactions energy: -807.473 where: short stacking energy: -340.320 Base-Backbone interact. energy: 2.475 local terms energy: -382.905990 where: bonds (distance) C4'-P energy: -81.661 bonds (distance) P-C4' energy: -88.642 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1128.776572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.776572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.649283 (E_RNA) where: Base-Base interactions energy: -782.683 where: short stacking energy: -335.410 Base-Backbone interact. energy: -1.147 local terms energy: -346.818902 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1086.752072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.046220 (E_RNA) where: Base-Base interactions energy: -749.196 where: short stacking energy: -292.036 Base-Backbone interact. energy: -0.808 local terms energy: -339.042132 where: bonds (distance) C4'-P energy: -79.795 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -59.325 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1591.415470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.415470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.565976 (E_RNA) where: Base-Base interactions energy: -1099.861 where: short stacking energy: -461.610 Base-Backbone interact. energy: -1.751 local terms energy: -490.954025 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -99.993 flat angles C4'-P-C4' energy: -102.196 flat angles P-C4'-P energy: -63.031 tors. eta vs tors. theta energy: -139.372 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1553.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.532636 (E_RNA) where: Base-Base interactions energy: -1086.899 where: short stacking energy: -464.969 Base-Backbone interact. energy: -0.438 local terms energy: -468.195232 where: bonds (distance) C4'-P energy: -86.666 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -105.387 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -132.246 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1490.110124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.110124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.796260 (E_RNA) where: Base-Base interactions energy: -1023.275 where: short stacking energy: -441.111 Base-Backbone interact. energy: -0.986 local terms energy: -468.534813 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -99.281 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -125.032 Dist. restrs. and SS energy: 2.686 (S_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: 414 Temperature: 1.050000 Total energy: -1421.371681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.371681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.409717 (E_RNA) where: Base-Base interactions energy: -982.338 where: short stacking energy: -439.869 Base-Backbone interact. energy: -1.487 local terms energy: -438.584435 where: bonds (distance) C4'-P energy: -78.406 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -95.362 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -119.504 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1351.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.971271 (E_RNA) where: Base-Base interactions energy: -929.947 where: short stacking energy: -385.285 Base-Backbone interact. energy: -0.736 local terms energy: -422.288507 where: bonds (distance) C4'-P energy: -82.493 bonds (distance) P-C4' energy: -91.707 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -102.540 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1245.622221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.622221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.407846 (E_RNA) where: Base-Base interactions energy: -857.384 where: short stacking energy: -370.986 Base-Backbone interact. energy: -1.019 local terms energy: -390.004210 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -82.962 flat angles C4'-P-C4' energy: -83.217 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -89.260 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1256.304168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.304168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.797406 (E_RNA) where: Base-Base interactions energy: -867.106 where: short stacking energy: -371.387 Base-Backbone interact. energy: -0.917 local terms energy: -389.774135 where: bonds (distance) C4'-P energy: -78.679 bonds (distance) P-C4' energy: -90.165 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1205.319458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.319458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.548793 (E_RNA) where: Base-Base interactions energy: -817.023 where: short stacking energy: -348.700 Base-Backbone interact. energy: -3.101 local terms energy: -387.423958 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -83.205 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1130.585372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.500588 (E_RNA) where: Base-Base interactions energy: -775.187 where: short stacking energy: -334.363 Base-Backbone interact. energy: -2.037 local terms energy: -358.276562 where: bonds (distance) C4'-P energy: -76.428 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1118.507800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.507800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.080701 (E_RNA) where: Base-Base interactions energy: -762.007 where: short stacking energy: -310.967 Base-Backbone interact. energy: -0.119 local terms energy: -357.955217 where: bonds (distance) C4'-P energy: -75.276 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -88.656 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 1.573 (S_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: 415 Temperature: 0.900000 Total energy: -1582.373068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.373068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.434533 (E_RNA) where: Base-Base interactions energy: -1085.597 where: short stacking energy: -480.428 Base-Backbone interact. energy: -1.493 local terms energy: -498.344374 where: bonds (distance) C4'-P energy: -90.723 bonds (distance) P-C4' energy: -98.400 flat angles C4'-P-C4' energy: -103.518 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -143.397 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1576.735903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.735903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.362334 (E_RNA) where: Base-Base interactions energy: -1093.074 where: short stacking energy: -470.326 Base-Backbone interact. energy: -3.494 local terms energy: -481.793779 where: bonds (distance) C4'-P energy: -87.632 bonds (distance) P-C4' energy: -90.404 flat angles C4'-P-C4' energy: -97.253 flat angles P-C4'-P energy: -65.688 tors. eta vs tors. theta energy: -140.817 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1483.716975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.343017 (E_RNA) where: Base-Base interactions energy: -1023.762 where: short stacking energy: -435.462 Base-Backbone interact. energy: -2.115 local terms energy: -458.465728 where: bonds (distance) C4'-P energy: -96.043 bonds (distance) P-C4' energy: -86.420 flat angles C4'-P-C4' energy: -85.535 flat angles P-C4'-P energy: -67.910 tors. eta vs tors. theta energy: -122.558 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1435.547440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.547440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.139605 (E_RNA) where: Base-Base interactions energy: -984.963 where: short stacking energy: -411.107 Base-Backbone interact. energy: -1.767 local terms energy: -450.409181 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -90.889 flat angles C4'-P-C4' energy: -94.132 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -119.594 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1382.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.659490 (E_RNA) where: Base-Base interactions energy: -952.131 where: short stacking energy: -424.058 Base-Backbone interact. energy: -0.425 local terms energy: -431.103866 where: bonds (distance) C4'-P energy: -81.528 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -93.545 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -120.432 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1289.912845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.912845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.543452 (E_RNA) where: Base-Base interactions energy: -880.735 where: short stacking energy: -384.538 Base-Backbone interact. energy: 1.727 local terms energy: -412.535160 where: bonds (distance) C4'-P energy: -73.560 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -106.785 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1227.708943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.708943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.681165 (E_RNA) where: Base-Base interactions energy: -845.283 where: short stacking energy: -359.336 Base-Backbone interact. energy: 0.496 local terms energy: -383.894110 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -94.538 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -96.717 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1201.726945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.726945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.995234 (E_RNA) where: Base-Base interactions energy: -816.946 where: short stacking energy: -345.822 Base-Backbone interact. energy: -1.321 local terms energy: -385.728010 where: bonds (distance) C4'-P energy: -81.174 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -93.344 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1163.805383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.805383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.869506 (E_RNA) where: Base-Base interactions energy: -785.046 where: short stacking energy: -323.610 Base-Backbone interact. energy: -0.978 local terms energy: -379.845138 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -87.051 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1091.228260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.228260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.819463 (E_RNA) where: Base-Base interactions energy: -747.235 where: short stacking energy: -305.877 Base-Backbone interact. energy: 2.113 local terms energy: -348.697030 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -83.636 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1609.629650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.629650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.246040 (E_RNA) where: Base-Base interactions energy: -1112.897 where: short stacking energy: -462.198 Base-Backbone interact. energy: -1.198 local terms energy: -498.151189 where: bonds (distance) C4'-P energy: -90.411 bonds (distance) P-C4' energy: -91.192 flat angles C4'-P-C4' energy: -114.095 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -133.614 Dist. restrs. and SS energy: 2.616 (S_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: 416 Temperature: 0.950000 Total energy: -1540.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.081066 (E_RNA) where: Base-Base interactions energy: -1058.671 where: short stacking energy: -444.280 Base-Backbone interact. energy: -0.509 local terms energy: -481.901230 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -92.451 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -129.216 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1479.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.271395 (E_RNA) where: Base-Base interactions energy: -1042.762 where: short stacking energy: -438.498 Base-Backbone interact. energy: -2.616 local terms energy: -435.893478 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -87.794 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -121.829 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1414.111847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.111847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.575626 (E_RNA) where: Base-Base interactions energy: -967.030 where: short stacking energy: -413.244 Base-Backbone interact. energy: -2.260 local terms energy: -446.285616 where: bonds (distance) C4'-P energy: -80.875 bonds (distance) P-C4' energy: -82.814 flat angles C4'-P-C4' energy: -103.943 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -113.470 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1373.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.629983 (E_RNA) where: Base-Base interactions energy: -923.908 where: short stacking energy: -386.440 Base-Backbone interact. energy: -3.071 local terms energy: -447.650607 where: bonds (distance) C4'-P energy: -86.574 bonds (distance) P-C4' energy: -88.999 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -117.997 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1274.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.077228 (E_RNA) where: Base-Base interactions energy: -858.636 where: short stacking energy: -350.502 Base-Backbone interact. energy: -0.705 local terms energy: -421.736615 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -93.745 flat angles C4'-P-C4' energy: -95.719 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -90.959 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1226.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.178219 (E_RNA) where: Base-Base interactions energy: -843.651 where: short stacking energy: -360.424 Base-Backbone interact. energy: 2.224 local terms energy: -386.750707 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -63.546 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1202.542651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.542651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.610173 (E_RNA) where: Base-Base interactions energy: -823.562 where: short stacking energy: -367.624 Base-Backbone interact. energy: 1.756 local terms energy: -383.804141 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -81.145 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -97.504 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1150.638681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.146957 (E_RNA) where: Base-Base interactions energy: -802.208 where: short stacking energy: -347.269 Base-Backbone interact. energy: -0.341 local terms energy: -350.597966 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -85.833 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1077.582907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.582907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.940384 (E_RNA) where: Base-Base interactions energy: -749.998 where: short stacking energy: -319.155 Base-Backbone interact. energy: 0.682 local terms energy: -330.624114 where: bonds (distance) C4'-P energy: -69.454 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1592.387106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.387106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.675245 (E_RNA) where: Base-Base interactions energy: -1123.746 where: short stacking energy: -451.747 Base-Backbone interact. energy: -2.367 local terms energy: -467.562372 where: bonds (distance) C4'-P energy: -94.650 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -99.598 flat angles P-C4'-P energy: -65.946 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1580.946374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.946374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.950327 (E_RNA) where: Base-Base interactions energy: -1096.947 where: short stacking energy: -472.738 Base-Backbone interact. energy: -0.741 local terms energy: -486.262155 where: bonds (distance) C4'-P energy: -101.547 bonds (distance) P-C4' energy: -80.290 flat angles C4'-P-C4' energy: -101.476 flat angles P-C4'-P energy: -66.709 tors. eta vs tors. theta energy: -136.240 Dist. restrs. and SS energy: 3.004 (S_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: 417 Temperature: 1.000000 Total energy: -1503.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.599743 (E_RNA) where: Base-Base interactions energy: -1044.398 where: short stacking energy: -455.078 Base-Backbone interact. energy: -1.309 local terms energy: -459.892909 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -86.526 flat angles C4'-P-C4' energy: -111.328 flat angles P-C4'-P energy: -55.919 tors. eta vs tors. theta energy: -129.582 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1387.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.061958 (E_RNA) where: Base-Base interactions energy: -945.794 where: short stacking energy: -417.246 Base-Backbone interact. energy: -2.105 local terms energy: -441.163564 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -95.215 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -68.782 tors. eta vs tors. theta energy: -113.218 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1371.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.570786 (E_RNA) where: Base-Base interactions energy: -933.526 where: short stacking energy: -391.465 Base-Backbone interact. energy: -0.403 local terms energy: -439.641099 where: bonds (distance) C4'-P energy: -89.664 bonds (distance) P-C4' energy: -80.362 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -117.309 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1259.057832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.057832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.972480 (E_RNA) where: Base-Base interactions energy: -876.820 where: short stacking energy: -367.841 Base-Backbone interact. energy: 1.047 local terms energy: -388.200015 where: bonds (distance) C4'-P energy: -83.428 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1275.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.644301 (E_RNA) where: Base-Base interactions energy: -871.474 where: short stacking energy: -359.695 Base-Backbone interact. energy: 0.662 local terms energy: -405.832609 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -95.893 flat angles C4'-P-C4' energy: -101.100 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -92.164 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1165.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.453229 (E_RNA) where: Base-Base interactions energy: -802.019 where: short stacking energy: -334.273 Base-Backbone interact. energy: -0.791 local terms energy: -364.643190 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -78.153 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -82.845 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1156.912200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.912200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.115411 (E_RNA) where: Base-Base interactions energy: -807.524 where: short stacking energy: -327.890 Base-Backbone interact. energy: -3.057 local terms energy: -347.534343 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -73.578 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1085.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.194358 (E_RNA) where: Base-Base interactions energy: -736.182 where: short stacking energy: -306.543 Base-Backbone interact. energy: 4.337 local terms energy: -355.349475 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -86.014 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1598.710891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.710891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.532300 (E_RNA) where: Base-Base interactions energy: -1121.949 where: short stacking energy: -459.779 Base-Backbone interact. energy: -1.079 local terms energy: -476.503846 where: bonds (distance) C4'-P energy: -84.621 bonds (distance) P-C4' energy: -92.148 flat angles C4'-P-C4' energy: -98.059 flat angles P-C4'-P energy: -65.546 tors. eta vs tors. theta energy: -136.130 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1545.541860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.541860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.718058 (E_RNA) where: Base-Base interactions energy: -1093.062 where: short stacking energy: -442.722 Base-Backbone interact. energy: 1.178 local terms energy: -455.834425 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -82.670 flat angles C4'-P-C4' energy: -95.473 flat angles P-C4'-P energy: -68.263 tors. eta vs tors. theta energy: -124.237 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1525.795462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.795462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.959258 (E_RNA) where: Base-Base interactions energy: -1049.634 where: short stacking energy: -448.094 Base-Backbone interact. energy: 0.326 local terms energy: -477.651711 where: bonds (distance) C4'-P energy: -86.405 bonds (distance) P-C4' energy: -96.323 flat angles C4'-P-C4' energy: -96.886 flat angles P-C4'-P energy: -65.240 tors. eta vs tors. theta energy: -132.798 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1397.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.984018 (E_RNA) where: Base-Base interactions energy: -964.933 where: short stacking energy: -423.841 Base-Backbone interact. energy: -0.339 local terms energy: -432.712230 where: bonds (distance) C4'-P energy: -82.439 bonds (distance) P-C4' energy: -85.076 flat angles C4'-P-C4' energy: -92.218 flat angles P-C4'-P energy: -59.935 tors. eta vs tors. theta energy: -113.044 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1370.860060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.860060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.850213 (E_RNA) where: Base-Base interactions energy: -921.786 where: short stacking energy: -417.811 Base-Backbone interact. energy: -1.177 local terms energy: -449.886888 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -89.337 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -123.808 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1275.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.678283 (E_RNA) where: Base-Base interactions energy: -878.233 where: short stacking energy: -388.572 Base-Backbone interact. energy: 0.043 local terms energy: -402.487397 where: bonds (distance) C4'-P energy: -79.089 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -84.902 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1219.719088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.719088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.596411 (E_RNA) where: Base-Base interactions energy: -826.312 where: short stacking energy: -352.511 Base-Backbone interact. energy: 4.525 local terms energy: -399.810212 where: bonds (distance) C4'-P energy: -79.206 bonds (distance) P-C4' energy: -93.507 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1188.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.660048 (E_RNA) where: Base-Base interactions energy: -820.860 where: short stacking energy: -353.814 Base-Backbone interact. energy: -0.890 local terms energy: -370.910287 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1172.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.578522 (E_RNA) where: Base-Base interactions energy: -815.552 where: short stacking energy: -327.759 Base-Backbone interact. energy: 4.628 local terms energy: -364.654873 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1061.929072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.929072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.069028 (E_RNA) where: Base-Base interactions energy: -729.303 where: short stacking energy: -298.363 Base-Backbone interact. energy: -0.610 local terms energy: -333.155656 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -86.044 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1601.353861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.353861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.736899 (E_RNA) where: Base-Base interactions energy: -1104.948 where: short stacking energy: -452.991 Base-Backbone interact. energy: -3.699 local terms energy: -494.090318 where: bonds (distance) C4'-P energy: -97.243 bonds (distance) P-C4' energy: -88.417 flat angles C4'-P-C4' energy: -113.535 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -132.060 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1552.063455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.063455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.744580 (E_RNA) where: Base-Base interactions energy: -1071.391 where: short stacking energy: -451.636 Base-Backbone interact. energy: -1.569 local terms energy: -480.784293 where: bonds (distance) C4'-P energy: -92.263 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -89.326 flat angles P-C4'-P energy: -68.371 tors. eta vs tors. theta energy: -140.777 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1509.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.770201 (E_RNA) where: Base-Base interactions energy: -1060.301 where: short stacking energy: -452.900 Base-Backbone interact. energy: 1.873 local terms energy: -452.342534 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -84.570 flat angles C4'-P-C4' energy: -89.118 flat angles P-C4'-P energy: -61.124 tors. eta vs tors. theta energy: -131.141 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1400.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.486019 (E_RNA) where: Base-Base interactions energy: -987.326 where: short stacking energy: -404.334 Base-Backbone interact. energy: -1.749 local terms energy: -413.411016 where: bonds (distance) C4'-P energy: -72.385 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -96.382 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -106.981 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1386.276724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.276724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.386048 (E_RNA) where: Base-Base interactions energy: -953.624 where: short stacking energy: -426.721 Base-Backbone interact. energy: -1.238 local terms energy: -433.523291 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -97.827 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -113.509 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1253.701082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.701082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.657218 (E_RNA) where: Base-Base interactions energy: -844.171 where: short stacking energy: -367.919 Base-Backbone interact. energy: 0.621 local terms energy: -412.107788 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -86.645 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -111.142 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1235.365039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.282185 (E_RNA) where: Base-Base interactions energy: -867.476 where: short stacking energy: -367.179 Base-Backbone interact. energy: 1.196 local terms energy: -371.002417 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -74.773 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1178.231212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.231212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.228575 (E_RNA) where: Base-Base interactions energy: -807.081 where: short stacking energy: -347.741 Base-Backbone interact. energy: -1.650 local terms energy: -370.498508 where: bonds (distance) C4'-P energy: -80.711 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1091.050812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.050812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.152873 (E_RNA) where: Base-Base interactions energy: -747.248 where: short stacking energy: -306.743 Base-Backbone interact. energy: 5.523 local terms energy: -351.427475 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1100.271022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.271022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.172903 (E_RNA) where: Base-Base interactions energy: -748.668 where: short stacking energy: -318.734 Base-Backbone interact. energy: -0.663 local terms energy: -354.841580 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 3.902 (S_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: 420 Temperature: 0.900000 Total energy: -1605.875997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.875997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.696540 (E_RNA) where: Base-Base interactions energy: -1105.840 where: short stacking energy: -472.399 Base-Backbone interact. energy: -1.379 local terms energy: -499.478141 where: bonds (distance) C4'-P energy: -100.554 bonds (distance) P-C4' energy: -81.676 flat angles C4'-P-C4' energy: -115.495 flat angles P-C4'-P energy: -66.228 tors. eta vs tors. theta energy: -135.525 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1559.547776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.547776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.720101 (E_RNA) where: Base-Base interactions energy: -1078.163 where: short stacking energy: -456.878 Base-Backbone interact. energy: -1.008 local terms energy: -482.549379 where: bonds (distance) C4'-P energy: -91.185 bonds (distance) P-C4' energy: -91.683 flat angles C4'-P-C4' energy: -101.923 flat angles P-C4'-P energy: -61.317 tors. eta vs tors. theta energy: -136.442 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1455.288794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.288794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.250784 (E_RNA) where: Base-Base interactions energy: -1002.335 where: short stacking energy: -434.498 Base-Backbone interact. energy: 1.831 local terms energy: -456.747481 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -94.671 flat angles C4'-P-C4' energy: -93.166 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -125.361 Dist. restrs. and SS energy: 1.962 (S_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: 420 Temperature: 1.050000 Total energy: -1407.306991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.306991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.947581 (E_RNA) where: Base-Base interactions energy: -958.400 where: short stacking energy: -403.779 Base-Backbone interact. energy: -2.909 local terms energy: -447.637939 where: bonds (distance) C4'-P energy: -78.573 bonds (distance) P-C4' energy: -82.143 flat angles C4'-P-C4' energy: -103.173 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -127.239 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1385.425957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.425957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.138875 (E_RNA) where: Base-Base interactions energy: -960.576 where: short stacking energy: -434.307 Base-Backbone interact. energy: -1.217 local terms energy: -426.346321 where: bonds (distance) C4'-P energy: -76.757 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -89.034 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -120.570 Dist. restrs. and SS energy: 2.713 (S_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: 420 Temperature: 1.150000 Total energy: -1298.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.666205 (E_RNA) where: Base-Base interactions energy: -893.685 where: short stacking energy: -381.369 Base-Backbone interact. energy: -0.279 local terms energy: -406.702172 where: bonds (distance) C4'-P energy: -87.335 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -85.034 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -100.558 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1242.072449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.072449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.568158 (E_RNA) where: Base-Base interactions energy: -874.151 where: short stacking energy: -370.260 Base-Backbone interact. energy: 0.188 local terms energy: -369.605488 where: bonds (distance) C4'-P energy: -82.126 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -66.735 tors. eta vs tors. theta energy: -77.448 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1202.391800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.391800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.569273 (E_RNA) where: Base-Base interactions energy: -821.474 where: short stacking energy: -365.637 Base-Backbone interact. energy: -2.044 local terms energy: -380.051268 where: bonds (distance) C4'-P energy: -78.964 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -88.032 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1092.323373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.323373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.627397 (E_RNA) where: Base-Base interactions energy: -748.183 where: short stacking energy: -300.079 Base-Backbone interact. energy: -0.080 local terms energy: -345.364399 where: bonds (distance) C4'-P energy: -72.418 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1089.439840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.439840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.981864 (E_RNA) where: Base-Base interactions energy: -727.438 where: short stacking energy: -298.799 Base-Backbone interact. energy: -0.363 local terms energy: -363.181031 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -84.492 flat angles C4'-P-C4' energy: -80.255 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1573.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.552578 (E_RNA) where: Base-Base interactions energy: -1114.707 where: short stacking energy: -482.372 Base-Backbone interact. energy: -0.986 local terms energy: -459.860306 where: bonds (distance) C4'-P energy: -84.201 bonds (distance) P-C4' energy: -88.015 flat angles C4'-P-C4' energy: -93.006 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -126.459 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1504.790112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.790112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.885991 (E_RNA) where: Base-Base interactions energy: -1047.183 where: short stacking energy: -445.175 Base-Backbone interact. energy: -0.758 local terms energy: -458.945127 where: bonds (distance) C4'-P energy: -83.883 bonds (distance) P-C4' energy: -88.400 flat angles C4'-P-C4' energy: -102.267 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -122.223 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1510.897308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.897308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.542125 (E_RNA) where: Base-Base interactions energy: -1036.375 where: short stacking energy: -444.066 Base-Backbone interact. energy: -1.888 local terms energy: -476.278474 where: bonds (distance) C4'-P energy: -87.075 bonds (distance) P-C4' energy: -96.656 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -62.989 tors. eta vs tors. theta energy: -133.172 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1411.139859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.139859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.332627 (E_RNA) where: Base-Base interactions energy: -961.775 where: short stacking energy: -417.170 Base-Backbone interact. energy: -0.637 local terms energy: -449.920068 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -59.931 tors. eta vs tors. theta energy: -125.914 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1357.441389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.441389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.839636 (E_RNA) where: Base-Base interactions energy: -924.910 where: short stacking energy: -390.685 Base-Backbone interact. energy: 0.721 local terms energy: -434.649864 where: bonds (distance) C4'-P energy: -79.871 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -118.158 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1263.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.525068 (E_RNA) where: Base-Base interactions energy: -870.216 where: short stacking energy: -374.659 Base-Backbone interact. energy: 1.950 local terms energy: -397.259093 where: bonds (distance) C4'-P energy: -83.698 bonds (distance) P-C4' energy: -70.403 flat angles C4'-P-C4' energy: -94.044 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1261.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.429923 (E_RNA) where: Base-Base interactions energy: -880.857 where: short stacking energy: -355.551 Base-Backbone interact. energy: 0.558 local terms energy: -384.130500 where: bonds (distance) C4'-P energy: -80.506 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -91.637 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1221.736730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.736730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.682913 (E_RNA) where: Base-Base interactions energy: -854.245 where: short stacking energy: -358.597 Base-Backbone interact. energy: 0.040 local terms energy: -369.478524 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -97.534 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. 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: -1080.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.250371 (E_RNA) where: Base-Base interactions energy: -742.341 where: short stacking energy: -289.113 Base-Backbone interact. energy: 0.941 local terms energy: -339.850826 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1121.069676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.069676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.669476 (E_RNA) where: Base-Base interactions energy: -798.084 where: short stacking energy: -336.490 Base-Backbone interact. energy: -0.245 local terms energy: -325.340558 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -83.543 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1612.019522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.019522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.698052 (E_RNA) where: Base-Base interactions energy: -1112.231 where: short stacking energy: -495.317 Base-Backbone interact. energy: -1.082 local terms energy: -500.384861 where: bonds (distance) C4'-P energy: -95.719 bonds (distance) P-C4' energy: -89.719 flat angles C4'-P-C4' energy: -99.718 flat angles P-C4'-P energy: -75.411 tors. eta vs tors. theta energy: -139.818 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1531.475815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.394200 (E_RNA) where: Base-Base interactions energy: -1048.728 where: short stacking energy: -453.425 Base-Backbone interact. energy: -1.401 local terms energy: -483.265435 where: bonds (distance) C4'-P energy: -90.181 bonds (distance) P-C4' energy: -97.085 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -128.179 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. 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: -1509.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.782458 (E_RNA) where: Base-Base interactions energy: -1052.498 where: short stacking energy: -434.790 Base-Backbone interact. energy: 0.707 local terms energy: -458.992352 where: bonds (distance) C4'-P energy: -81.576 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -92.871 flat angles P-C4'-P energy: -71.501 tors. eta vs tors. theta energy: -130.481 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1411.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.764311 (E_RNA) where: Base-Base interactions energy: -964.783 where: short stacking energy: -399.682 Base-Backbone interact. energy: -1.031 local terms energy: -445.949778 where: bonds (distance) C4'-P energy: -103.178 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -94.950 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -111.643 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1388.148098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.148098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.604040 (E_RNA) where: Base-Base interactions energy: -962.216 where: short stacking energy: -414.519 Base-Backbone interact. energy: -4.248 local terms energy: -423.139667 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -79.694 flat angles C4'-P-C4' energy: -91.871 flat angles P-C4'-P energy: -63.671 tors. eta vs tors. theta energy: -118.025 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1301.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.613945 (E_RNA) where: Base-Base interactions energy: -887.038 where: short stacking energy: -384.470 Base-Backbone interact. energy: -0.704 local terms energy: -415.872002 where: bonds (distance) C4'-P energy: -87.569 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -90.033 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -99.632 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1285.013384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.414427 (E_RNA) where: Base-Base interactions energy: -875.631 where: short stacking energy: -384.224 Base-Backbone interact. energy: -0.402 local terms energy: -410.382151 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -94.488 flat angles P-C4'-P energy: -63.508 tors. eta vs tors. theta energy: -110.428 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1193.153189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.153189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.740880 (E_RNA) where: Base-Base interactions energy: -796.801 where: short stacking energy: -331.365 Base-Backbone interact. energy: -1.492 local terms energy: -396.448576 where: bonds (distance) C4'-P energy: -81.229 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -90.820 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1100.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.351196 (E_RNA) where: Base-Base interactions energy: -747.989 where: short stacking energy: -322.362 Base-Backbone interact. energy: -0.210 local terms energy: -354.151989 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -82.560 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1074.863588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.863588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.459714 (E_RNA) where: Base-Base interactions energy: -740.667 where: short stacking energy: -311.771 Base-Backbone interact. energy: -1.863 local terms energy: -333.929241 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -80.293 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1600.426579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.426579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.494414 (E_RNA) where: Base-Base interactions energy: -1094.044 where: short stacking energy: -483.236 Base-Backbone interact. energy: 1.359 local terms energy: -508.809686 where: bonds (distance) C4'-P energy: -99.301 bonds (distance) P-C4' energy: -89.137 flat angles C4'-P-C4' energy: -107.143 flat angles P-C4'-P energy: -74.157 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1530.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.466556 (E_RNA) where: Base-Base interactions energy: -1065.085 where: short stacking energy: -467.998 Base-Backbone interact. energy: -1.395 local terms energy: -466.986587 where: bonds (distance) C4'-P energy: -95.604 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -97.097 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -138.481 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1512.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.338158 (E_RNA) where: Base-Base interactions energy: -1035.438 where: short stacking energy: -427.265 Base-Backbone interact. energy: -1.535 local terms energy: -477.364723 where: bonds (distance) C4'-P energy: -85.384 bonds (distance) P-C4' energy: -86.620 flat angles C4'-P-C4' energy: -103.593 flat angles P-C4'-P energy: -67.566 tors. eta vs tors. theta energy: -134.203 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1425.305757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.305757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.329015 (E_RNA) where: Base-Base interactions energy: -993.096 where: short stacking energy: -438.632 Base-Backbone interact. energy: -0.372 local terms energy: -432.861810 where: bonds (distance) C4'-P energy: -81.952 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -99.423 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -129.062 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1377.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.919611 (E_RNA) where: Base-Base interactions energy: -957.273 where: short stacking energy: -424.279 Base-Backbone interact. energy: 0.997 local terms energy: -422.643344 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -99.168 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -110.851 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1317.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.788099 (E_RNA) where: Base-Base interactions energy: -909.472 where: short stacking energy: -404.603 Base-Backbone interact. energy: -0.117 local terms energy: -411.198852 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -86.294 flat angles C4'-P-C4' energy: -91.555 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -109.182 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1263.253813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.253813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.006871 (E_RNA) where: Base-Base interactions energy: -882.097 where: short stacking energy: -371.527 Base-Backbone interact. energy: 1.713 local terms energy: -384.622655 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -90.327 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1193.685857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.685857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.031522 (E_RNA) where: Base-Base interactions energy: -833.463 where: short stacking energy: -345.075 Base-Backbone interact. energy: -1.657 local terms energy: -360.911631 where: bonds (distance) C4'-P energy: -74.978 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -86.439 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1111.912977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.912977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.834305 (E_RNA) where: Base-Base interactions energy: -758.194 where: short stacking energy: -313.753 Base-Backbone interact. energy: 0.175 local terms energy: -354.815075 where: bonds (distance) C4'-P energy: -91.850 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -83.612 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1072.376252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.376252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.510186 (E_RNA) where: Base-Base interactions energy: -750.309 where: short stacking energy: -304.900 Base-Backbone interact. energy: 2.165 local terms energy: -325.366269 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1609.309376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.309376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.323302 (E_RNA) where: Base-Base interactions energy: -1113.084 where: short stacking energy: -495.893 Base-Backbone interact. energy: 0.081 local terms energy: -498.320903 where: bonds (distance) C4'-P energy: -90.871 bonds (distance) P-C4' energy: -89.912 flat angles C4'-P-C4' energy: -110.655 flat angles P-C4'-P energy: -72.082 tors. eta vs tors. theta energy: -134.800 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1536.527807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.527807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.003047 (E_RNA) where: Base-Base interactions energy: -1071.393 where: short stacking energy: -461.272 Base-Backbone interact. energy: -0.255 local terms energy: -466.355509 where: bonds (distance) C4'-P energy: -88.049 bonds (distance) P-C4' energy: -84.412 flat angles C4'-P-C4' energy: -105.998 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -123.653 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1522.237859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.237859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.318073 (E_RNA) where: Base-Base interactions energy: -1048.298 where: short stacking energy: -450.199 Base-Backbone interact. energy: -1.330 local terms energy: -474.689572 where: bonds (distance) C4'-P energy: -96.673 bonds (distance) P-C4' energy: -88.808 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -135.580 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1426.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.197645 (E_RNA) where: Base-Base interactions energy: -974.444 where: short stacking energy: -438.521 Base-Backbone interact. energy: -0.594 local terms energy: -453.159649 where: bonds (distance) C4'-P energy: -84.849 bonds (distance) P-C4' energy: -80.725 flat angles C4'-P-C4' energy: -92.841 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -134.656 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1374.564050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.564050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.828253 (E_RNA) where: Base-Base interactions energy: -941.576 where: short stacking energy: -390.859 Base-Backbone interact. energy: -2.221 local terms energy: -433.031362 where: bonds (distance) C4'-P energy: -77.054 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -83.428 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -120.816 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1318.291857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.291857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.948464 (E_RNA) where: Base-Base interactions energy: -891.325 where: short stacking energy: -383.645 Base-Backbone interact. energy: -0.636 local terms energy: -427.987585 where: bonds (distance) C4'-P energy: -86.406 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -92.677 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -107.805 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1229.698902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.698902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.334113 (E_RNA) where: Base-Base interactions energy: -847.323 where: short stacking energy: -366.460 Base-Backbone interact. energy: 2.506 local terms energy: -386.516987 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -89.497 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1198.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.390833 (E_RNA) where: Base-Base interactions energy: -812.312 where: short stacking energy: -340.415 Base-Backbone interact. energy: 2.925 local terms energy: -391.004206 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -86.273 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1110.325557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.325557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.146882 (E_RNA) where: Base-Base interactions energy: -775.063 where: short stacking energy: -337.062 Base-Backbone interact. energy: -1.371 local terms energy: -335.712363 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1093.807127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.807127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.595693 (E_RNA) where: Base-Base interactions energy: -740.833 where: short stacking energy: -312.323 Base-Backbone interact. energy: -1.071 local terms energy: -352.691684 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1595.296340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.296340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.340129 (E_RNA) where: Base-Base interactions energy: -1113.901 where: short stacking energy: -486.578 Base-Backbone interact. energy: -2.938 local terms energy: -479.500770 where: bonds (distance) C4'-P energy: -91.508 bonds (distance) P-C4' energy: -95.268 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -133.652 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1538.296480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.296480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.276745 (E_RNA) where: Base-Base interactions energy: -1053.502 where: short stacking energy: -446.554 Base-Backbone interact. energy: -1.122 local terms energy: -486.652516 where: bonds (distance) C4'-P energy: -88.061 bonds (distance) P-C4' energy: -96.233 flat angles C4'-P-C4' energy: -102.413 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -127.361 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1476.056206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.056206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.041509 (E_RNA) where: Base-Base interactions energy: -1010.146 where: short stacking energy: -418.750 Base-Backbone interact. energy: -0.704 local terms energy: -466.191660 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -97.207 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -68.293 tors. eta vs tors. theta energy: -112.194 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1442.677772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.677772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.288947 (E_RNA) where: Base-Base interactions energy: -999.728 where: short stacking energy: -426.679 Base-Backbone interact. energy: -1.516 local terms energy: -443.044693 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -103.120 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -125.181 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1335.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.666565 (E_RNA) where: Base-Base interactions energy: -896.896 where: short stacking energy: -391.513 Base-Backbone interact. energy: -2.635 local terms energy: -440.136164 where: bonds (distance) C4'-P energy: -92.747 bonds (distance) P-C4' energy: -79.436 flat angles C4'-P-C4' energy: -99.164 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1341.456760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.456760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.840602 (E_RNA) where: Base-Base interactions energy: -927.072 where: short stacking energy: -414.251 Base-Backbone interact. energy: 2.752 local terms energy: -419.521172 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -119.664 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1240.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.048382 (E_RNA) where: Base-Base interactions energy: -842.227 where: short stacking energy: -362.572 Base-Backbone interact. energy: -1.582 local terms energy: -397.239655 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -88.971 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -101.292 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1153.254607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.254607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.303655 (E_RNA) where: Base-Base interactions energy: -778.098 where: short stacking energy: -346.832 Base-Backbone interact. energy: 7.713 local terms energy: -384.918480 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -82.049 flat angles C4'-P-C4' energy: -86.702 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1171.456880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.456880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.644340 (E_RNA) where: Base-Base interactions energy: -797.170 where: short stacking energy: -348.985 Base-Backbone interact. energy: -0.101 local terms energy: -375.373571 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -85.283 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -95.842 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1089.178255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.178255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.445546 (E_RNA) where: Base-Base interactions energy: -742.489 where: short stacking energy: -312.855 Base-Backbone interact. energy: -0.249 local terms energy: -347.707150 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -82.766 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1605.554981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.554981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.586971 (E_RNA) where: Base-Base interactions energy: -1091.212 where: short stacking energy: -476.377 Base-Backbone interact. energy: -1.446 local terms energy: -514.928962 where: bonds (distance) C4'-P energy: -100.510 bonds (distance) P-C4' energy: -103.918 flat angles C4'-P-C4' energy: -104.319 flat angles P-C4'-P energy: -76.941 tors. eta vs tors. theta energy: -129.242 Dist. restrs. and SS energy: 2.032 (S_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: 426 Temperature: 0.950000 Total energy: -1536.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.257598 (E_RNA) where: Base-Base interactions energy: -1065.882 where: short stacking energy: -450.973 Base-Backbone interact. energy: 0.133 local terms energy: -472.508951 where: bonds (distance) C4'-P energy: -82.794 bonds (distance) P-C4' energy: -92.324 flat angles C4'-P-C4' energy: -96.992 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -129.573 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1461.718749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.718749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.955865 (E_RNA) where: Base-Base interactions energy: -1002.600 where: short stacking energy: -429.373 Base-Backbone interact. energy: -2.264 local terms energy: -459.091748 where: bonds (distance) C4'-P energy: -86.859 bonds (distance) P-C4' energy: -92.201 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -120.097 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1429.646091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.646091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.631538 (E_RNA) where: Base-Base interactions energy: -987.861 where: short stacking energy: -387.989 Base-Backbone interact. energy: -1.116 local terms energy: -442.654140 where: bonds (distance) C4'-P energy: -87.342 bonds (distance) P-C4' energy: -94.926 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -103.629 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1387.257161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.257161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.248231 (E_RNA) where: Base-Base interactions energy: -946.791 where: short stacking energy: -411.316 Base-Backbone interact. energy: -1.396 local terms energy: -440.060732 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -86.319 flat angles C4'-P-C4' energy: -92.523 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1355.274498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.274498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.711085 (E_RNA) where: Base-Base interactions energy: -917.675 where: short stacking energy: -403.032 Base-Backbone interact. energy: -1.349 local terms energy: -438.686432 where: bonds (distance) C4'-P energy: -76.556 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -110.380 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1225.728614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.728614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.931033 (E_RNA) where: Base-Base interactions energy: -811.024 where: short stacking energy: -350.948 Base-Backbone interact. energy: -1.457 local terms energy: -417.449962 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -84.243 flat angles C4'-P-C4' energy: -94.739 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -100.482 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1128.661613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.661613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.473946 (E_RNA) where: Base-Base interactions energy: -769.993 where: short stacking energy: -335.768 Base-Backbone interact. energy: -2.124 local terms energy: -357.356818 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -82.414 flat angles C4'-P-C4' energy: -81.334 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1129.845945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.845945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.312314 (E_RNA) where: Base-Base interactions energy: -749.613 where: short stacking energy: -339.646 Base-Backbone interact. energy: 1.647 local terms energy: -384.345726 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -75.248 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1134.331692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.331692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.809195 (E_RNA) where: Base-Base interactions energy: -788.716 where: short stacking energy: -336.689 Base-Backbone interact. energy: -1.067 local terms energy: -348.026908 where: bonds (distance) C4'-P energy: -69.072 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1599.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.199086 (E_RNA) where: Base-Base interactions energy: -1102.925 where: short stacking energy: -485.446 Base-Backbone interact. energy: -0.290 local terms energy: -496.984237 where: bonds (distance) C4'-P energy: -91.363 bonds (distance) P-C4' energy: -100.385 flat angles C4'-P-C4' energy: -94.352 flat angles P-C4'-P energy: -74.807 tors. eta vs tors. theta energy: -136.077 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1499.465548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.465548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.858694 (E_RNA) where: Base-Base interactions energy: -1043.213 where: short stacking energy: -437.186 Base-Backbone interact. energy: -1.959 local terms energy: -455.687108 where: bonds (distance) C4'-P energy: -89.159 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -97.278 flat angles P-C4'-P energy: -70.211 tors. eta vs tors. theta energy: -116.413 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1467.361898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.361898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.511989 (E_RNA) where: Base-Base interactions energy: -1017.503 where: short stacking energy: -441.368 Base-Backbone interact. energy: 2.021 local terms energy: -453.029365 where: bonds (distance) C4'-P energy: -74.211 bonds (distance) P-C4' energy: -84.544 flat angles C4'-P-C4' energy: -104.961 flat angles P-C4'-P energy: -65.692 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1441.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.774135 (E_RNA) where: Base-Base interactions energy: -1000.197 where: short stacking energy: -416.430 Base-Backbone interact. energy: -1.758 local terms energy: -441.820123 where: bonds (distance) C4'-P energy: -97.541 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -111.670 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1369.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.950281 (E_RNA) where: Base-Base interactions energy: -954.075 where: short stacking energy: -420.079 Base-Backbone interact. energy: -0.684 local terms energy: -415.191792 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -68.266 tors. eta vs tors. theta energy: -110.066 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1355.626608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.626608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.653336 (E_RNA) where: Base-Base interactions energy: -934.376 where: short stacking energy: -411.570 Base-Backbone interact. energy: -1.300 local terms energy: -423.977151 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -91.869 flat angles C4'-P-C4' energy: -98.638 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -118.337 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1230.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.963138 (E_RNA) where: Base-Base interactions energy: -837.347 where: short stacking energy: -368.130 Base-Backbone interact. energy: -1.968 local terms energy: -393.648582 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -83.209 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -95.633 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1163.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.024411 (E_RNA) where: Base-Base interactions energy: -812.086 where: short stacking energy: -334.675 Base-Backbone interact. energy: -1.199 local terms energy: -350.739603 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1108.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.643170 (E_RNA) where: Base-Base interactions energy: -767.590 where: short stacking energy: -310.091 Base-Backbone interact. energy: -2.693 local terms energy: -338.360587 where: bonds (distance) C4'-P energy: -67.037 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1095.382093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.382093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.030341 (E_RNA) where: Base-Base interactions energy: -745.308 where: short stacking energy: -321.985 Base-Backbone interact. energy: 0.999 local terms energy: -351.721832 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1573.889783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.889783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.739162 (E_RNA) where: Base-Base interactions energy: -1088.205 where: short stacking energy: -453.871 Base-Backbone interact. energy: -3.926 local terms energy: -482.608015 where: bonds (distance) C4'-P energy: -90.269 bonds (distance) P-C4' energy: -95.242 flat angles C4'-P-C4' energy: -108.129 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -122.505 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1553.103544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.641418 (E_RNA) where: Base-Base interactions energy: -1071.090 where: short stacking energy: -474.402 Base-Backbone interact. energy: -1.394 local terms energy: -484.157479 where: bonds (distance) C4'-P energy: -96.539 bonds (distance) P-C4' energy: -84.784 flat angles C4'-P-C4' energy: -105.536 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -133.504 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1452.025927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.025927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.627323 (E_RNA) where: Base-Base interactions energy: -1031.914 where: short stacking energy: -462.217 Base-Backbone interact. energy: -1.102 local terms energy: -419.611722 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -82.458 flat angles C4'-P-C4' energy: -87.835 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -124.561 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1465.023189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.023189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.371498 (E_RNA) where: Base-Base interactions energy: -996.899 where: short stacking energy: -418.571 Base-Backbone interact. energy: 0.839 local terms energy: -471.310917 where: bonds (distance) C4'-P energy: -96.599 bonds (distance) P-C4' energy: -85.112 flat angles C4'-P-C4' energy: -98.394 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -130.613 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1330.638392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.638392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.917235 (E_RNA) where: Base-Base interactions energy: -911.042 where: short stacking energy: -402.643 Base-Backbone interact. energy: 3.492 local terms energy: -424.367113 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -98.244 flat angles C4'-P-C4' energy: -98.790 flat angles P-C4'-P energy: -55.207 tors. eta vs tors. theta energy: -100.969 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1302.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.568753 (E_RNA) where: Base-Base interactions energy: -887.989 where: short stacking energy: -359.683 Base-Backbone interact. energy: -0.893 local terms energy: -414.687157 where: bonds (distance) C4'-P energy: -78.937 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -101.514 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1229.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.219515 (E_RNA) where: Base-Base interactions energy: -820.292 where: short stacking energy: -355.640 Base-Backbone interact. energy: -1.446 local terms energy: -409.481083 where: bonds (distance) C4'-P energy: -97.148 bonds (distance) P-C4' energy: -80.778 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -92.139 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1167.464671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.627398 (E_RNA) where: Base-Base interactions energy: -804.435 where: short stacking energy: -340.626 Base-Backbone interact. energy: 5.489 local terms energy: -370.680711 where: bonds (distance) C4'-P energy: -73.365 bonds (distance) P-C4' energy: -67.440 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -61.832 tors. eta vs tors. theta energy: -85.248 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1133.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.092057 (E_RNA) where: Base-Base interactions energy: -799.159 where: short stacking energy: -342.599 Base-Backbone interact. energy: -1.169 local terms energy: -334.763691 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1050.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.526933 (E_RNA) where: Base-Base interactions energy: -735.568 where: short stacking energy: -309.400 Base-Backbone interact. energy: -0.460 local terms energy: -316.499477 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1573.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.505248 (E_RNA) where: Base-Base interactions energy: -1100.895 where: short stacking energy: -448.407 Base-Backbone interact. energy: -1.148 local terms energy: -472.462607 where: bonds (distance) C4'-P energy: -87.565 bonds (distance) P-C4' energy: -83.309 flat angles C4'-P-C4' energy: -105.225 flat angles P-C4'-P energy: -70.280 tors. eta vs tors. theta energy: -126.084 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1560.919642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.919642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.438152 (E_RNA) where: Base-Base interactions energy: -1090.359 where: short stacking energy: -465.140 Base-Backbone interact. energy: -1.689 local terms energy: -470.389534 where: bonds (distance) C4'-P energy: -88.976 bonds (distance) P-C4' energy: -79.759 flat angles C4'-P-C4' energy: -100.200 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -127.588 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1477.170977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.170977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.236383 (E_RNA) where: Base-Base interactions energy: -1012.073 where: short stacking energy: -471.957 Base-Backbone interact. energy: -1.232 local terms energy: -464.930795 where: bonds (distance) C4'-P energy: -77.690 bonds (distance) P-C4' energy: -93.674 flat angles C4'-P-C4' energy: -98.616 flat angles P-C4'-P energy: -55.569 tors. eta vs tors. theta energy: -139.381 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1452.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.761890 (E_RNA) where: Base-Base interactions energy: -1000.165 where: short stacking energy: -413.581 Base-Backbone interact. energy: 0.426 local terms energy: -455.022711 where: bonds (distance) C4'-P energy: -81.988 bonds (distance) P-C4' energy: -88.839 flat angles C4'-P-C4' energy: -95.943 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -127.482 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1318.534212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.534212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.435377 (E_RNA) where: Base-Base interactions energy: -901.020 where: short stacking energy: -408.662 Base-Backbone interact. energy: 2.067 local terms energy: -421.482607 where: bonds (distance) C4'-P energy: -85.642 bonds (distance) P-C4' energy: -82.387 flat angles C4'-P-C4' energy: -84.698 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -108.941 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1275.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.901384 (E_RNA) where: Base-Base interactions energy: -865.696 where: short stacking energy: -378.425 Base-Backbone interact. energy: -0.745 local terms energy: -410.460445 where: bonds (distance) C4'-P energy: -86.859 bonds (distance) P-C4' energy: -82.010 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -98.196 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1225.055975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.055975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.659767 (E_RNA) where: Base-Base interactions energy: -834.627 where: short stacking energy: -344.485 Base-Backbone interact. energy: 0.697 local terms energy: -393.729886 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -84.973 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -104.861 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1165.868532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.868532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.599385 (E_RNA) where: Base-Base interactions energy: -820.201 where: short stacking energy: -340.624 Base-Backbone interact. energy: -0.758 local terms energy: -346.640410 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -89.393 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1116.453560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.453560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.843599 (E_RNA) where: Base-Base interactions energy: -746.805 where: short stacking energy: -309.512 Base-Backbone interact. energy: 0.009 local terms energy: -371.047219 where: bonds (distance) C4'-P energy: -75.055 bonds (distance) P-C4' energy: -89.123 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1058.244393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.244393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.897200 (E_RNA) where: Base-Base interactions energy: -706.708 where: short stacking energy: -297.388 Base-Backbone interact. energy: -1.577 local terms energy: -352.612536 where: bonds (distance) C4'-P energy: -75.935 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1615.557896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.557896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.287769 (E_RNA) where: Base-Base interactions energy: -1131.638 where: short stacking energy: -483.581 Base-Backbone interact. energy: -1.568 local terms energy: -483.081316 where: bonds (distance) C4'-P energy: -80.017 bonds (distance) P-C4' energy: -96.279 flat angles C4'-P-C4' energy: -105.472 flat angles P-C4'-P energy: -66.321 tors. eta vs tors. theta energy: -134.993 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1540.913033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.913033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.167488 (E_RNA) where: Base-Base interactions energy: -1086.346 where: short stacking energy: -461.217 Base-Backbone interact. energy: 0.583 local terms energy: -457.404382 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -100.930 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -131.614 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1488.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.526383 (E_RNA) where: Base-Base interactions energy: -1024.750 where: short stacking energy: -454.150 Base-Backbone interact. energy: -1.975 local terms energy: -461.801237 where: bonds (distance) C4'-P energy: -83.290 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -101.988 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -129.313 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1427.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.748415 (E_RNA) where: Base-Base interactions energy: -984.315 where: short stacking energy: -424.214 Base-Backbone interact. energy: -0.417 local terms energy: -444.016018 where: bonds (distance) C4'-P energy: -86.404 bonds (distance) P-C4' energy: -91.138 flat angles C4'-P-C4' energy: -95.718 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -115.190 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1316.066703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.066703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.091129 (E_RNA) where: Base-Base interactions energy: -899.107 where: short stacking energy: -377.023 Base-Backbone interact. energy: 1.344 local terms energy: -420.328603 where: bonds (distance) C4'-P energy: -87.775 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -99.863 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1300.603501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.603501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.771614 (E_RNA) where: Base-Base interactions energy: -896.685 where: short stacking energy: -390.288 Base-Backbone interact. energy: -1.455 local terms energy: -405.631713 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -83.197 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -106.461 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1232.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.093007 (E_RNA) where: Base-Base interactions energy: -864.142 where: short stacking energy: -363.381 Base-Backbone interact. energy: 0.167 local terms energy: -370.118020 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1190.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.825911 (E_RNA) where: Base-Base interactions energy: -813.254 where: short stacking energy: -346.856 Base-Backbone interact. energy: -1.071 local terms energy: -378.500442 where: bonds (distance) C4'-P energy: -78.238 bonds (distance) P-C4' energy: -90.497 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1155.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.465336 (E_RNA) where: Base-Base interactions energy: -801.472 where: short stacking energy: -342.385 Base-Backbone interact. energy: 4.896 local terms energy: -359.888957 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -65.474 tors. eta vs tors. theta energy: -90.025 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1108.115208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.115208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.364214 (E_RNA) where: Base-Base interactions energy: -772.595 where: short stacking energy: -314.365 Base-Backbone interact. energy: -2.032 local terms energy: -334.736402 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1604.720291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.720291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.821853 (E_RNA) where: Base-Base interactions energy: -1120.216 where: short stacking energy: -479.797 Base-Backbone interact. energy: 1.021 local terms energy: -487.626143 where: bonds (distance) C4'-P energy: -95.149 bonds (distance) P-C4' energy: -81.764 flat angles C4'-P-C4' energy: -99.557 flat angles P-C4'-P energy: -70.751 tors. eta vs tors. theta energy: -140.405 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1560.287313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.067578 (E_RNA) where: Base-Base interactions energy: -1080.225 where: short stacking energy: -465.919 Base-Backbone interact. energy: -4.575 local terms energy: -476.268149 where: bonds (distance) C4'-P energy: -89.771 bonds (distance) P-C4' energy: -83.819 flat angles C4'-P-C4' energy: -99.258 flat angles P-C4'-P energy: -69.297 tors. eta vs tors. theta energy: -134.122 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1467.565335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.004874 (E_RNA) where: Base-Base interactions energy: -1007.242 where: short stacking energy: -436.776 Base-Backbone interact. energy: -1.034 local terms energy: -460.729007 where: bonds (distance) C4'-P energy: -91.298 bonds (distance) P-C4' energy: -71.820 flat angles C4'-P-C4' energy: -98.496 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -130.848 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1431.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.278128 (E_RNA) where: Base-Base interactions energy: -1007.217 where: short stacking energy: -412.311 Base-Backbone interact. energy: 1.642 local terms energy: -427.702520 where: bonds (distance) C4'-P energy: -89.696 bonds (distance) P-C4' energy: -82.908 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 1.650 (S_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: 431 Temperature: 1.100000 Total energy: -1352.022683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.022683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.731607 (E_RNA) where: Base-Base interactions energy: -924.636 where: short stacking energy: -413.031 Base-Backbone interact. energy: 1.938 local terms energy: -431.033278 where: bonds (distance) C4'-P energy: -78.479 bonds (distance) P-C4' energy: -89.819 flat angles C4'-P-C4' energy: -96.622 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -102.744 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1323.316101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.316101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.590145 (E_RNA) where: Base-Base interactions energy: -895.504 where: short stacking energy: -377.481 Base-Backbone interact. energy: -1.307 local terms energy: -427.779313 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -84.973 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -108.725 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1249.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.160231 (E_RNA) where: Base-Base interactions energy: -848.555 where: short stacking energy: -363.260 Base-Backbone interact. energy: 4.764 local terms energy: -408.368304 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -94.700 flat angles C4'-P-C4' energy: -91.959 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -97.675 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1189.687470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.687470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.603748 (E_RNA) where: Base-Base interactions energy: -810.269 where: short stacking energy: -337.993 Base-Backbone interact. energy: 2.852 local terms energy: -384.186841 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -83.286 flat angles C4'-P-C4' energy: -81.556 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1173.712869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.712869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.215594 (E_RNA) where: Base-Base interactions energy: -817.599 where: short stacking energy: -348.598 Base-Backbone interact. energy: 1.387 local terms energy: -359.003721 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1089.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.061831 (E_RNA) where: Base-Base interactions energy: -754.481 where: short stacking energy: -306.619 Base-Backbone interact. energy: -2.872 local terms energy: -335.709040 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1587.068681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.068681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.100971 (E_RNA) where: Base-Base interactions energy: -1104.964 where: short stacking energy: -488.242 Base-Backbone interact. energy: -1.988 local terms energy: -482.148938 where: bonds (distance) C4'-P energy: -86.549 bonds (distance) P-C4' energy: -89.218 flat angles C4'-P-C4' energy: -111.580 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -130.375 Dist. restrs. and SS energy: 2.032 (S_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: 432 Temperature: 0.950000 Total energy: -1536.534289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.534289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.719681 (E_RNA) where: Base-Base interactions energy: -1065.871 where: short stacking energy: -464.428 Base-Backbone interact. energy: -1.555 local terms energy: -470.293997 where: bonds (distance) C4'-P energy: -92.650 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -100.349 flat angles P-C4'-P energy: -65.839 tors. eta vs tors. theta energy: -136.636 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1448.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.683070 (E_RNA) where: Base-Base interactions energy: -1006.470 where: short stacking energy: -458.080 Base-Backbone interact. energy: -2.120 local terms energy: -441.093620 where: bonds (distance) C4'-P energy: -77.273 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -98.937 flat angles P-C4'-P energy: -66.704 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1459.322657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.322657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.050241 (E_RNA) where: Base-Base interactions energy: -1010.836 where: short stacking energy: -422.690 Base-Backbone interact. energy: -3.035 local terms energy: -449.179544 where: bonds (distance) C4'-P energy: -95.646 bonds (distance) P-C4' energy: -83.959 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1318.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.049920 (E_RNA) where: Base-Base interactions energy: -937.204 where: short stacking energy: -401.264 Base-Backbone interact. energy: -0.518 local terms energy: -383.328411 where: bonds (distance) C4'-P energy: -88.187 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -87.985 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1295.984629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.984629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.575805 (E_RNA) where: Base-Base interactions energy: -869.761 where: short stacking energy: -384.489 Base-Backbone interact. energy: 1.919 local terms energy: -429.734064 where: bonds (distance) C4'-P energy: -85.447 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -64.081 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1234.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.249480 (E_RNA) where: Base-Base interactions energy: -829.513 where: short stacking energy: -347.430 Base-Backbone interact. energy: -2.113 local terms energy: -404.622881 where: bonds (distance) C4'-P energy: -75.921 bonds (distance) P-C4' energy: -79.047 flat angles C4'-P-C4' energy: -92.960 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -94.227 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1152.675824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.675824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.000221 (E_RNA) where: Base-Base interactions energy: -778.641 where: short stacking energy: -323.493 Base-Backbone interact. energy: 0.496 local terms energy: -377.854717 where: bonds (distance) C4'-P energy: -77.214 bonds (distance) P-C4' energy: -87.956 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1188.068656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.068656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.085913 (E_RNA) where: Base-Base interactions energy: -817.897 where: short stacking energy: -360.743 Base-Backbone interact. energy: 1.387 local terms energy: -373.576363 where: bonds (distance) C4'-P energy: -71.081 bonds (distance) P-C4' energy: -76.906 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -95.117 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1074.325382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.325382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.215389 (E_RNA) where: Base-Base interactions energy: -734.658 where: short stacking energy: -310.816 Base-Backbone interact. energy: 2.116 local terms energy: -342.673597 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -76.937 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1595.552384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.552384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.705248 (E_RNA) where: Base-Base interactions energy: -1101.440 where: short stacking energy: -486.818 Base-Backbone interact. energy: -1.692 local terms energy: -493.573577 where: bonds (distance) C4'-P energy: -89.673 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -107.573 flat angles P-C4'-P energy: -71.387 tors. eta vs tors. theta energy: -133.398 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1550.607322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.607322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.539399 (E_RNA) where: Base-Base interactions energy: -1073.039 where: short stacking energy: -446.045 Base-Backbone interact. energy: -0.965 local terms energy: -477.535253 where: bonds (distance) C4'-P energy: -82.384 bonds (distance) P-C4' energy: -86.674 flat angles C4'-P-C4' energy: -106.817 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -130.471 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1465.161908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.161908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.660076 (E_RNA) where: Base-Base interactions energy: -1004.222 where: short stacking energy: -446.700 Base-Backbone interact. energy: -2.219 local terms energy: -459.219199 where: bonds (distance) C4'-P energy: -86.200 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -101.393 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -127.893 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1447.760371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.353702 (E_RNA) where: Base-Base interactions energy: -1009.236 where: short stacking energy: -418.753 Base-Backbone interact. energy: -0.785 local terms energy: -440.332700 where: bonds (distance) C4'-P energy: -79.693 bonds (distance) P-C4' energy: -86.098 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -118.044 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1334.243874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.243874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.976994 (E_RNA) where: Base-Base interactions energy: -897.276 where: short stacking energy: -396.124 Base-Backbone interact. energy: -1.180 local terms energy: -439.520397 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -82.204 flat angles C4'-P-C4' energy: -102.522 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -109.755 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1292.645684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.645684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.792225 (E_RNA) where: Base-Base interactions energy: -897.165 where: short stacking energy: -392.668 Base-Backbone interact. energy: -1.170 local terms energy: -397.457285 where: bonds (distance) C4'-P energy: -89.997 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1231.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.019042 (E_RNA) where: Base-Base interactions energy: -825.136 where: short stacking energy: -338.239 Base-Backbone interact. energy: -0.643 local terms energy: -406.240043 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -79.094 flat angles C4'-P-C4' energy: -90.952 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -97.330 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1174.754541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.754541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.792906 (E_RNA) where: Base-Base interactions energy: -785.148 where: short stacking energy: -358.798 Base-Backbone interact. energy: -0.845 local terms energy: -390.799684 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -94.616 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1093.240255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.240255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.428231 (E_RNA) where: Base-Base interactions energy: -749.211 where: short stacking energy: -303.566 Base-Backbone interact. energy: 3.018 local terms energy: -349.235756 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -79.489 flat angles C4'-P-C4' energy: -76.916 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1036.385840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.385840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.765583 (E_RNA) where: Base-Base interactions energy: -726.464 where: short stacking energy: -300.338 Base-Backbone interact. energy: 3.558 local terms energy: -314.859160 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -83.796 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1600.507591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.507591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.890596 (E_RNA) where: Base-Base interactions energy: -1120.882 where: short stacking energy: -478.074 Base-Backbone interact. energy: -2.337 local terms energy: -480.671879 where: bonds (distance) C4'-P energy: -85.391 bonds (distance) P-C4' energy: -98.164 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -136.756 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1557.112801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.112801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.156013 (E_RNA) where: Base-Base interactions energy: -1079.057 where: short stacking energy: -457.778 Base-Backbone interact. energy: -1.487 local terms energy: -477.611244 where: bonds (distance) C4'-P energy: -85.805 bonds (distance) P-C4' energy: -95.622 flat angles C4'-P-C4' energy: -92.045 flat angles P-C4'-P energy: -69.825 tors. eta vs tors. theta energy: -134.315 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1482.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.539548 (E_RNA) where: Base-Base interactions energy: -1028.837 where: short stacking energy: -438.881 Base-Backbone interact. energy: -0.729 local terms energy: -454.972982 where: bonds (distance) C4'-P energy: -78.993 bonds (distance) P-C4' energy: -78.860 flat angles C4'-P-C4' energy: -102.006 flat angles P-C4'-P energy: -70.263 tors. eta vs tors. theta energy: -124.851 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1440.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.393216 (E_RNA) where: Base-Base interactions energy: -996.612 where: short stacking energy: -432.686 Base-Backbone interact. energy: -0.938 local terms energy: -444.843772 where: bonds (distance) C4'-P energy: -81.900 bonds (distance) P-C4' energy: -86.395 flat angles C4'-P-C4' energy: -96.079 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -122.377 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1370.218566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.218566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.728237 (E_RNA) where: Base-Base interactions energy: -953.985 where: short stacking energy: -422.892 Base-Backbone interact. energy: -1.333 local terms energy: -416.410631 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -81.190 flat angles C4'-P-C4' energy: -81.583 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -116.164 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1258.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.166108 (E_RNA) where: Base-Base interactions energy: -854.381 where: short stacking energy: -358.394 Base-Backbone interact. energy: 2.709 local terms energy: -407.493669 where: bonds (distance) C4'-P energy: -89.203 bonds (distance) P-C4' energy: -75.620 flat angles C4'-P-C4' energy: -91.869 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1247.258695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.258695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.618415 (E_RNA) where: Base-Base interactions energy: -867.521 where: short stacking energy: -387.710 Base-Backbone interact. energy: -2.158 local terms energy: -378.940356 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -79.276 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -98.277 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1182.432854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.432854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.297277 (E_RNA) where: Base-Base interactions energy: -812.082 where: short stacking energy: -361.104 Base-Backbone interact. energy: -3.090 local terms energy: -368.126047 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -76.002 flat angles C4'-P-C4' energy: -91.509 flat angles P-C4'-P energy: -54.663 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1126.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.981407 (E_RNA) where: Base-Base interactions energy: -749.632 where: short stacking energy: -342.677 Base-Backbone interact. energy: -0.690 local terms energy: -377.659864 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -89.855 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -85.072 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1094.376636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.376636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.491490 (E_RNA) where: Base-Base interactions energy: -752.776 where: short stacking energy: -305.293 Base-Backbone interact. energy: -0.025 local terms energy: -344.690647 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -83.736 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1597.283381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.283381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.574252 (E_RNA) where: Base-Base interactions energy: -1108.832 where: short stacking energy: -483.287 Base-Backbone interact. energy: -1.860 local terms energy: -487.882168 where: bonds (distance) C4'-P energy: -91.027 bonds (distance) P-C4' energy: -96.915 flat angles C4'-P-C4' energy: -109.822 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -135.288 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1585.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.653448 (E_RNA) where: Base-Base interactions energy: -1116.402 where: short stacking energy: -466.578 Base-Backbone interact. energy: -2.697 local terms energy: -468.554700 where: bonds (distance) C4'-P energy: -80.600 bonds (distance) P-C4' energy: -87.384 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -66.103 tors. eta vs tors. theta energy: -140.324 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1487.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.424626 (E_RNA) where: Base-Base interactions energy: -1014.561 where: short stacking energy: -427.350 Base-Backbone interact. energy: -1.593 local terms energy: -472.270341 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -91.423 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1442.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.539441 (E_RNA) where: Base-Base interactions energy: -1001.488 where: short stacking energy: -435.408 Base-Backbone interact. energy: -2.371 local terms energy: -441.680028 where: bonds (distance) C4'-P energy: -86.617 bonds (distance) P-C4' energy: -75.130 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -68.464 tors. eta vs tors. theta energy: -121.416 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1372.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.933942 (E_RNA) where: Base-Base interactions energy: -955.928 where: short stacking energy: -403.206 Base-Backbone interact. energy: -2.926 local terms energy: -415.080580 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -78.126 flat angles C4'-P-C4' energy: -84.524 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -112.969 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1271.471798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.555876 (E_RNA) where: Base-Base interactions energy: -854.320 where: short stacking energy: -382.223 Base-Backbone interact. energy: 0.481 local terms energy: -418.716170 where: bonds (distance) C4'-P energy: -93.624 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -96.789 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -96.737 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1216.044390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.044390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.791028 (E_RNA) where: Base-Base interactions energy: -820.436 where: short stacking energy: -347.392 Base-Backbone interact. energy: -2.836 local terms energy: -394.519223 where: bonds (distance) C4'-P energy: -79.436 bonds (distance) P-C4' energy: -84.728 flat angles C4'-P-C4' energy: -91.461 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1151.156796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.156796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.334218 (E_RNA) where: Base-Base interactions energy: -791.995 where: short stacking energy: -327.123 Base-Backbone interact. energy: -2.048 local terms energy: -358.291233 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -95.314 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1112.931086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.931086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.347414 (E_RNA) where: Base-Base interactions energy: -776.920 where: short stacking energy: -313.795 Base-Backbone interact. energy: -0.571 local terms energy: -337.856447 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1144.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.957041 (E_RNA) where: Base-Base interactions energy: -790.892 where: short stacking energy: -332.871 Base-Backbone interact. energy: 0.375 local terms energy: -358.439950 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -56.309 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: 4.223 (S_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: 436 Temperature: 0.900000 Total energy: -1597.382399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.382399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.064636 (E_RNA) where: Base-Base interactions energy: -1126.085 where: short stacking energy: -454.989 Base-Backbone interact. energy: -2.580 local terms energy: -469.400550 where: bonds (distance) C4'-P energy: -92.026 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -102.088 flat angles P-C4'-P energy: -64.243 tors. eta vs tors. theta energy: -125.457 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1571.190796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.190796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.858217 (E_RNA) where: Base-Base interactions energy: -1085.013 where: short stacking energy: -463.442 Base-Backbone interact. energy: -2.841 local terms energy: -484.004569 where: bonds (distance) C4'-P energy: -79.150 bonds (distance) P-C4' energy: -94.666 flat angles C4'-P-C4' energy: -98.373 flat angles P-C4'-P energy: -76.520 tors. eta vs tors. theta energy: -135.296 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1490.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.018492 (E_RNA) where: Base-Base interactions energy: -1017.176 where: short stacking energy: -439.729 Base-Backbone interact. energy: 1.053 local terms energy: -476.895241 where: bonds (distance) C4'-P energy: -93.484 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -96.049 flat angles P-C4'-P energy: -67.092 tors. eta vs tors. theta energy: -128.845 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1436.084127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.910323 (E_RNA) where: Base-Base interactions energy: -986.826 where: short stacking energy: -418.275 Base-Backbone interact. energy: -3.020 local terms energy: -448.064413 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -90.720 flat angles C4'-P-C4' energy: -90.444 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -128.295 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1311.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.505077 (E_RNA) where: Base-Base interactions energy: -888.665 where: short stacking energy: -380.172 Base-Backbone interact. energy: -0.021 local terms energy: -424.818873 where: bonds (distance) C4'-P energy: -89.209 bonds (distance) P-C4' energy: -86.979 flat angles C4'-P-C4' energy: -92.005 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -100.567 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1304.423390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.423390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.000302 (E_RNA) where: Base-Base interactions energy: -895.889 where: short stacking energy: -390.478 Base-Backbone interact. energy: 3.627 local terms energy: -413.738713 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -77.931 flat angles C4'-P-C4' energy: -87.453 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -103.807 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1253.522172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.522172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.175582 (E_RNA) where: Base-Base interactions energy: -864.974 where: short stacking energy: -378.454 Base-Backbone interact. energy: -1.825 local terms energy: -389.376663 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -79.040 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -64.010 tors. eta vs tors. theta energy: -92.597 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1171.437240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.437240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.033243 (E_RNA) where: Base-Base interactions energy: -794.268 where: short stacking energy: -334.133 Base-Backbone interact. energy: 0.936 local terms energy: -381.701330 where: bonds (distance) C4'-P energy: -83.589 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -86.118 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1139.462078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.462078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.275638 (E_RNA) where: Base-Base interactions energy: -779.504 where: short stacking energy: -333.310 Base-Backbone interact. energy: -0.621 local terms energy: -362.150644 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1090.478503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.478503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.310335 (E_RNA) where: Base-Base interactions energy: -752.633 where: short stacking energy: -326.194 Base-Backbone interact. energy: 0.057 local terms energy: -338.734105 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1608.366149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.366149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.805581 (E_RNA) where: Base-Base interactions energy: -1124.989 where: short stacking energy: -486.667 Base-Backbone interact. energy: -5.272 local terms energy: -479.544919 where: bonds (distance) C4'-P energy: -90.504 bonds (distance) P-C4' energy: -76.207 flat angles C4'-P-C4' energy: -103.826 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -141.637 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1541.721077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.721077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.276915 (E_RNA) where: Base-Base interactions energy: -1061.960 where: short stacking energy: -463.044 Base-Backbone interact. energy: -1.063 local terms energy: -480.254025 where: bonds (distance) C4'-P energy: -86.040 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -96.510 flat angles P-C4'-P energy: -65.635 tors. eta vs tors. theta energy: -134.555 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1458.008528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.008528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.507987 (E_RNA) where: Base-Base interactions energy: -1007.221 where: short stacking energy: -422.834 Base-Backbone interact. energy: -0.492 local terms energy: -451.794707 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -82.374 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -74.972 tors. eta vs tors. theta energy: -128.308 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1401.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.727601 (E_RNA) where: Base-Base interactions energy: -953.017 where: short stacking energy: -425.126 Base-Backbone interact. energy: 0.074 local terms energy: -449.784068 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -97.405 flat angles C4'-P-C4' energy: -102.983 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -109.163 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1328.235314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.235314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.471428 (E_RNA) where: Base-Base interactions energy: -881.154 where: short stacking energy: -402.069 Base-Backbone interact. energy: -2.137 local terms energy: -449.180439 where: bonds (distance) C4'-P energy: -85.079 bonds (distance) P-C4' energy: -97.473 flat angles C4'-P-C4' energy: -95.327 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -110.681 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1278.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.383068 (E_RNA) where: Base-Base interactions energy: -894.809 where: short stacking energy: -365.168 Base-Backbone interact. energy: -1.596 local terms energy: -382.977897 where: bonds (distance) C4'-P energy: -76.989 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -93.564 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -100.248 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1286.783270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.783270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.273086 (E_RNA) where: Base-Base interactions energy: -889.809 where: short stacking energy: -366.897 Base-Backbone interact. energy: 0.724 local terms energy: -400.187554 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -84.524 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -98.912 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1181.059714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.879359 (E_RNA) where: Base-Base interactions energy: -808.054 where: short stacking energy: -339.302 Base-Backbone interact. energy: -0.343 local terms energy: -374.482566 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -87.711 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1147.125613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.125613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.011485 (E_RNA) where: Base-Base interactions energy: -783.335 where: short stacking energy: -333.718 Base-Backbone interact. energy: -2.985 local terms energy: -363.690982 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -83.782 flat angles C4'-P-C4' energy: -78.855 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. 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: -1042.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.036028 (E_RNA) where: Base-Base interactions energy: -704.708 where: short stacking energy: -284.663 Base-Backbone interact. energy: -0.763 local terms energy: -338.564706 where: bonds (distance) C4'-P energy: -83.547 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1613.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.890613 (E_RNA) where: Base-Base interactions energy: -1116.995 where: short stacking energy: -463.864 Base-Backbone interact. energy: -3.486 local terms energy: -494.408704 where: bonds (distance) C4'-P energy: -92.865 bonds (distance) P-C4' energy: -89.694 flat angles C4'-P-C4' energy: -106.650 flat angles P-C4'-P energy: -70.400 tors. eta vs tors. theta energy: -134.800 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1569.276985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.276985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.614827 (E_RNA) where: Base-Base interactions energy: -1089.171 where: short stacking energy: -473.541 Base-Backbone interact. energy: -0.896 local terms energy: -480.547049 where: bonds (distance) C4'-P energy: -84.441 bonds (distance) P-C4' energy: -88.275 flat angles C4'-P-C4' energy: -98.358 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -140.210 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1451.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.946574 (E_RNA) where: Base-Base interactions energy: -1004.144 where: short stacking energy: -395.492 Base-Backbone interact. energy: -3.066 local terms energy: -444.736822 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -95.464 flat angles C4'-P-C4' energy: -89.329 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -108.292 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1419.213150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.213150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.862136 (E_RNA) where: Base-Base interactions energy: -988.477 where: short stacking energy: -432.785 Base-Backbone interact. energy: -1.970 local terms energy: -429.414944 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -80.004 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -122.936 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1357.100290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.100290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.865153 (E_RNA) where: Base-Base interactions energy: -925.741 where: short stacking energy: -393.823 Base-Backbone interact. energy: 0.505 local terms energy: -433.629159 where: bonds (distance) C4'-P energy: -88.637 bonds (distance) P-C4' energy: -80.721 flat angles C4'-P-C4' energy: -93.834 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1315.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.030615 (E_RNA) where: Base-Base interactions energy: -890.484 where: short stacking energy: -410.766 Base-Backbone interact. energy: -0.096 local terms energy: -429.450669 where: bonds (distance) C4'-P energy: -79.452 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -92.264 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -119.369 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1275.311578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.908276 (E_RNA) where: Base-Base interactions energy: -887.375 where: short stacking energy: -368.461 Base-Backbone interact. energy: 5.885 local terms energy: -396.418920 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -81.559 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1247.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.933467 (E_RNA) where: Base-Base interactions energy: -863.359 where: short stacking energy: -369.242 Base-Backbone interact. energy: -0.709 local terms energy: -385.865498 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -84.013 flat angles C4'-P-C4' energy: -93.301 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -97.154 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1119.993269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.993269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.853290 (E_RNA) where: Base-Base interactions energy: -791.224 where: short stacking energy: -319.741 Base-Backbone interact. energy: -1.089 local terms energy: -328.540024 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1070.379657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.379657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.349124 (E_RNA) where: Base-Base interactions energy: -719.718 where: short stacking energy: -304.767 Base-Backbone interact. energy: 5.687 local terms energy: -359.318456 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -87.192 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 2.969 (S_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: 439 Temperature: 0.900000 Total energy: -1611.384902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.384902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.236946 (E_RNA) where: Base-Base interactions energy: -1089.025 where: short stacking energy: -476.774 Base-Backbone interact. energy: 1.376 local terms energy: -524.588003 where: bonds (distance) C4'-P energy: -91.902 bonds (distance) P-C4' energy: -103.977 flat angles C4'-P-C4' energy: -109.232 flat angles P-C4'-P energy: -77.237 tors. eta vs tors. theta energy: -142.240 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1569.327194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.327194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.139440 (E_RNA) where: Base-Base interactions energy: -1087.809 where: short stacking energy: -453.997 Base-Backbone interact. energy: -1.826 local terms energy: -481.505114 where: bonds (distance) C4'-P energy: -84.535 bonds (distance) P-C4' energy: -93.637 flat angles C4'-P-C4' energy: -111.118 flat angles P-C4'-P energy: -63.507 tors. eta vs tors. theta energy: -128.707 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1468.560630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.560630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.219299 (E_RNA) where: Base-Base interactions energy: -1001.321 where: short stacking energy: -430.790 Base-Backbone interact. energy: 1.258 local terms energy: -470.156112 where: bonds (distance) C4'-P energy: -92.855 bonds (distance) P-C4' energy: -97.877 flat angles C4'-P-C4' energy: -93.945 flat angles P-C4'-P energy: -67.090 tors. eta vs tors. theta energy: -118.389 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1404.607247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.607247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.126750 (E_RNA) where: Base-Base interactions energy: -966.345 where: short stacking energy: -416.972 Base-Backbone interact. energy: -1.132 local terms energy: -438.649102 where: bonds (distance) C4'-P energy: -72.260 bonds (distance) P-C4' energy: -88.965 flat angles C4'-P-C4' energy: -100.672 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -114.367 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1364.139818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.139818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.025485 (E_RNA) where: Base-Base interactions energy: -921.962 where: short stacking energy: -409.587 Base-Backbone interact. energy: 0.285 local terms energy: -444.348028 where: bonds (distance) C4'-P energy: -88.392 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -96.545 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -124.854 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1285.655979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.655979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.215282 (E_RNA) where: Base-Base interactions energy: -865.137 where: short stacking energy: -379.702 Base-Backbone interact. energy: -0.916 local terms energy: -420.162446 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -90.455 flat angles C4'-P-C4' energy: -86.050 flat angles P-C4'-P energy: -64.430 tors. eta vs tors. theta energy: -105.403 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1224.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.133361 (E_RNA) where: Base-Base interactions energy: -843.996 where: short stacking energy: -364.517 Base-Backbone interact. energy: 1.821 local terms energy: -384.958214 where: bonds (distance) C4'-P energy: -68.563 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -92.763 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -94.526 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1161.112501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.112501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.575736 (E_RNA) where: Base-Base interactions energy: -784.968 where: short stacking energy: -341.765 Base-Backbone interact. energy: -2.741 local terms energy: -374.867317 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -78.157 flat angles C4'-P-C4' energy: -84.337 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1171.960712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.960712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.716718 (E_RNA) where: Base-Base interactions energy: -787.456 where: short stacking energy: -344.207 Base-Backbone interact. energy: -1.570 local terms energy: -384.691305 where: bonds (distance) C4'-P energy: -86.681 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -62.753 tors. eta vs tors. theta energy: -81.821 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1046.315807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.315807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.787215 (E_RNA) where: Base-Base interactions energy: -701.501 where: short stacking energy: -291.844 Base-Backbone interact. energy: -2.332 local terms energy: -343.954703 where: bonds (distance) C4'-P energy: -78.508 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1596.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.838187 (E_RNA) where: Base-Base interactions energy: -1107.672 where: short stacking energy: -471.814 Base-Backbone interact. energy: 0.622 local terms energy: -490.788083 where: bonds (distance) C4'-P energy: -91.719 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -98.673 flat angles P-C4'-P energy: -73.794 tors. eta vs tors. theta energy: -134.256 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1579.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.730246 (E_RNA) where: Base-Base interactions energy: -1096.267 where: short stacking energy: -468.359 Base-Backbone interact. energy: -1.437 local terms energy: -483.026386 where: bonds (distance) C4'-P energy: -89.361 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -107.469 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -138.900 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1471.134198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.134198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.084862 (E_RNA) where: Base-Base interactions energy: -1021.881 where: short stacking energy: -434.679 Base-Backbone interact. energy: -0.558 local terms energy: -449.645959 where: bonds (distance) C4'-P energy: -84.006 bonds (distance) P-C4' energy: -74.983 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -133.528 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1417.556426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.556426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.390493 (E_RNA) where: Base-Base interactions energy: -987.763 where: short stacking energy: -423.136 Base-Backbone interact. energy: -1.347 local terms energy: -429.280034 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -80.901 flat angles C4'-P-C4' energy: -91.393 flat angles P-C4'-P energy: -57.834 tors. eta vs tors. theta energy: -126.676 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1356.158248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.158248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.680700 (E_RNA) where: Base-Base interactions energy: -946.833 where: short stacking energy: -409.509 Base-Backbone interact. energy: -1.802 local terms energy: -410.046170 where: bonds (distance) C4'-P energy: -89.516 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -58.881 tors. eta vs tors. theta energy: -104.903 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1282.211905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.211905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.078568 (E_RNA) where: Base-Base interactions energy: -877.019 where: short stacking energy: -378.973 Base-Backbone interact. energy: -0.227 local terms energy: -405.832900 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -100.714 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1240.233260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.233260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.141879 (E_RNA) where: Base-Base interactions energy: -852.995 where: short stacking energy: -358.705 Base-Backbone interact. energy: 4.237 local terms energy: -392.384306 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -74.587 flat angles C4'-P-C4' energy: -92.872 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1193.522366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.522366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.057761 (E_RNA) where: Base-Base interactions energy: -808.213 where: short stacking energy: -337.630 Base-Backbone interact. energy: -1.244 local terms energy: -385.601042 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -95.723 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1082.114283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.114283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.227367 (E_RNA) where: Base-Base interactions energy: -718.247 where: short stacking energy: -299.634 Base-Backbone interact. energy: 2.053 local terms energy: -367.032784 where: bonds (distance) C4'-P energy: -76.806 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -92.368 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1106.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.573334 (E_RNA) where: Base-Base interactions energy: -754.630 where: short stacking energy: -296.544 Base-Backbone interact. energy: -0.162 local terms energy: -352.781630 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -74.222 flat angles C4'-P-C4' energy: -81.560 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1593.147723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.147723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.287940 (E_RNA) where: Base-Base interactions energy: -1106.307 where: short stacking energy: -465.909 Base-Backbone interact. energy: -1.230 local terms energy: -486.750388 where: bonds (distance) C4'-P energy: -104.609 bonds (distance) P-C4' energy: -84.949 flat angles C4'-P-C4' energy: -107.065 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -126.742 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1581.183776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.183776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.588368 (E_RNA) where: Base-Base interactions energy: -1099.320 where: short stacking energy: -494.089 Base-Backbone interact. energy: 0.144 local terms energy: -483.412324 where: bonds (distance) C4'-P energy: -78.928 bonds (distance) P-C4' energy: -91.263 flat angles C4'-P-C4' energy: -106.347 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -141.685 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1482.910735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.910735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.791283 (E_RNA) where: Base-Base interactions energy: -1010.654 where: short stacking energy: -429.781 Base-Backbone interact. energy: -2.710 local terms energy: -470.427780 where: bonds (distance) C4'-P energy: -85.022 bonds (distance) P-C4' energy: -98.219 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -63.993 tors. eta vs tors. theta energy: -127.506 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1415.632844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.632844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.381498 (E_RNA) where: Base-Base interactions energy: -969.856 where: short stacking energy: -416.691 Base-Backbone interact. energy: -1.838 local terms energy: -445.688058 where: bonds (distance) C4'-P energy: -73.420 bonds (distance) P-C4' energy: -88.515 flat angles C4'-P-C4' energy: -98.197 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -120.840 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1349.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.891651 (E_RNA) where: Base-Base interactions energy: -918.711 where: short stacking energy: -402.716 Base-Backbone interact. energy: -0.090 local terms energy: -432.091061 where: bonds (distance) C4'-P energy: -89.083 bonds (distance) P-C4' energy: -86.757 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -65.168 tors. eta vs tors. theta energy: -105.381 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1306.493911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.493911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.943960 (E_RNA) where: Base-Base interactions energy: -878.638 where: short stacking energy: -382.822 Base-Backbone interact. energy: -1.009 local terms energy: -428.296206 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -83.628 flat angles C4'-P-C4' energy: -90.483 flat angles P-C4'-P energy: -71.462 tors. eta vs tors. theta energy: -115.862 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1206.495681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.495681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.115710 (E_RNA) where: Base-Base interactions energy: -808.881 where: short stacking energy: -353.969 Base-Backbone interact. energy: -0.829 local terms energy: -399.406039 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -83.057 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1174.794123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.794123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.602770 (E_RNA) where: Base-Base interactions energy: -804.765 where: short stacking energy: -337.104 Base-Backbone interact. energy: -1.495 local terms energy: -370.342996 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1060.215332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.215332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.819949 (E_RNA) where: Base-Base interactions energy: -719.498 where: short stacking energy: -316.434 Base-Backbone interact. energy: 6.673 local terms energy: -348.994833 where: bonds (distance) C4'-P energy: -80.156 bonds (distance) P-C4' energy: -77.302 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1124.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.283317 (E_RNA) where: Base-Base interactions energy: -803.854 where: short stacking energy: -343.416 Base-Backbone interact. energy: -0.593 local terms energy: -322.836438 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -84.811 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1589.757414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.757414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.954001 (E_RNA) where: Base-Base interactions energy: -1096.909 where: short stacking energy: -458.927 Base-Backbone interact. energy: -2.072 local terms energy: -492.972276 where: bonds (distance) C4'-P energy: -97.657 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -103.882 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -132.417 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1533.523336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.523336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.435372 (E_RNA) where: Base-Base interactions energy: -1052.121 where: short stacking energy: -447.982 Base-Backbone interact. energy: 0.160 local terms energy: -482.474171 where: bonds (distance) C4'-P energy: -93.744 bonds (distance) P-C4' energy: -88.824 flat angles C4'-P-C4' energy: -92.218 flat angles P-C4'-P energy: -71.157 tors. eta vs tors. theta energy: -136.531 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1437.163133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.970383 (E_RNA) where: Base-Base interactions energy: -983.203 where: short stacking energy: -419.503 Base-Backbone interact. energy: -2.533 local terms energy: -452.234736 where: bonds (distance) C4'-P energy: -86.630 bonds (distance) P-C4' energy: -85.671 flat angles C4'-P-C4' energy: -104.054 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1483.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.179980 (E_RNA) where: Base-Base interactions energy: -1022.932 where: short stacking energy: -428.095 Base-Backbone interact. energy: 0.843 local terms energy: -463.090595 where: bonds (distance) C4'-P energy: -80.144 bonds (distance) P-C4' energy: -96.408 flat angles C4'-P-C4' energy: -100.153 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -115.903 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1352.425129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.425129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.684696 (E_RNA) where: Base-Base interactions energy: -927.033 where: short stacking energy: -388.182 Base-Backbone interact. energy: 1.884 local terms energy: -428.536069 where: bonds (distance) C4'-P energy: -81.072 bonds (distance) P-C4' energy: -84.719 flat angles C4'-P-C4' energy: -94.301 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1275.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.514531 (E_RNA) where: Base-Base interactions energy: -890.581 where: short stacking energy: -374.776 Base-Backbone interact. energy: -0.343 local terms energy: -385.591092 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -92.650 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -94.536 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1208.085152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.085152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.732145 (E_RNA) where: Base-Base interactions energy: -842.157 where: short stacking energy: -345.765 Base-Backbone interact. energy: 1.083 local terms energy: -369.658373 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -78.015 flat angles C4'-P-C4' energy: -83.836 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1193.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.840445 (E_RNA) where: Base-Base interactions energy: -835.306 where: short stacking energy: -360.923 Base-Backbone interact. energy: -0.927 local terms energy: -359.607427 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -91.662 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1132.844406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.844406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.553570 (E_RNA) where: Base-Base interactions energy: -795.811 where: short stacking energy: -326.179 Base-Backbone interact. energy: 1.733 local terms energy: -343.475932 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1043.849994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.849994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.817496 (E_RNA) where: Base-Base interactions energy: -727.407 where: short stacking energy: -296.744 Base-Backbone interact. energy: -0.331 local terms energy: -317.079488 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1615.545079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.545079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.792775 (E_RNA) where: Base-Base interactions energy: -1106.219 where: short stacking energy: -472.260 Base-Backbone interact. energy: -1.056 local terms energy: -509.517783 where: bonds (distance) C4'-P energy: -88.018 bonds (distance) P-C4' energy: -97.243 flat angles C4'-P-C4' energy: -107.555 flat angles P-C4'-P energy: -74.029 tors. eta vs tors. theta energy: -142.673 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1543.942695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.942695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.548805 (E_RNA) where: Base-Base interactions energy: -1078.850 where: short stacking energy: -469.439 Base-Backbone interact. energy: -0.207 local terms energy: -466.491630 where: bonds (distance) C4'-P energy: -81.423 bonds (distance) P-C4' energy: -85.944 flat angles C4'-P-C4' energy: -108.969 flat angles P-C4'-P energy: -67.503 tors. eta vs tors. theta energy: -122.652 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1455.469370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.469370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.030101 (E_RNA) where: Base-Base interactions energy: -996.922 where: short stacking energy: -436.754 Base-Backbone interact. energy: -0.309 local terms energy: -459.799352 where: bonds (distance) C4'-P energy: -88.994 bonds (distance) P-C4' energy: -91.252 flat angles C4'-P-C4' energy: -98.516 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -124.775 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1468.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.564367 (E_RNA) where: Base-Base interactions energy: -1032.020 where: short stacking energy: -422.228 Base-Backbone interact. energy: -1.093 local terms energy: -436.451422 where: bonds (distance) C4'-P energy: -81.738 bonds (distance) P-C4' energy: -89.938 flat angles C4'-P-C4' energy: -98.630 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -117.562 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1375.212362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.212362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.759983 (E_RNA) where: Base-Base interactions energy: -934.610 where: short stacking energy: -384.985 Base-Backbone interact. energy: 0.087 local terms energy: -444.236253 where: bonds (distance) C4'-P energy: -90.454 bonds (distance) P-C4' energy: -85.483 flat angles C4'-P-C4' energy: -96.813 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -113.616 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1305.304340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.304340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.073535 (E_RNA) where: Base-Base interactions energy: -907.679 where: short stacking energy: -397.532 Base-Backbone interact. energy: -1.421 local terms energy: -397.973165 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -86.420 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1241.777751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.777751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.756567 (E_RNA) where: Base-Base interactions energy: -860.738 where: short stacking energy: -371.292 Base-Backbone interact. energy: 1.524 local terms energy: -385.542807 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -90.980 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1166.645231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.645231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.649150 (E_RNA) where: Base-Base interactions energy: -798.962 where: short stacking energy: -339.945 Base-Backbone interact. energy: 1.814 local terms energy: -371.501026 where: bonds (distance) C4'-P energy: -82.242 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -85.459 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1162.463135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.463135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.302407 (E_RNA) where: Base-Base interactions energy: -788.746 where: short stacking energy: -344.043 Base-Backbone interact. energy: 1.125 local terms energy: -376.681355 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -78.322 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1002.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.959354 (E_RNA) where: Base-Base interactions energy: -689.554 where: short stacking energy: -302.268 Base-Backbone interact. energy: -0.525 local terms energy: -319.879853 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -81.679 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1614.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.703007 (E_RNA) where: Base-Base interactions energy: -1132.447 where: short stacking energy: -458.496 Base-Backbone interact. energy: -2.602 local terms energy: -479.653610 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -134.092 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1548.639007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.639007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.039715 (E_RNA) where: Base-Base interactions energy: -1056.481 where: short stacking energy: -456.686 Base-Backbone interact. energy: -1.197 local terms energy: -493.361580 where: bonds (distance) C4'-P energy: -94.439 bonds (distance) P-C4' energy: -89.062 flat angles C4'-P-C4' energy: -103.460 flat angles P-C4'-P energy: -75.711 tors. eta vs tors. theta energy: -130.688 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1484.994190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.994190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.035766 (E_RNA) where: Base-Base interactions energy: -1024.275 where: short stacking energy: -430.371 Base-Backbone interact. energy: -2.081 local terms energy: -459.679872 where: bonds (distance) C4'-P energy: -83.204 bonds (distance) P-C4' energy: -87.898 flat angles C4'-P-C4' energy: -104.922 flat angles P-C4'-P energy: -65.913 tors. eta vs tors. theta energy: -117.743 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1448.667859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.446889 (E_RNA) where: Base-Base interactions energy: -1013.031 where: short stacking energy: -437.541 Base-Backbone interact. energy: 1.181 local terms energy: -438.597617 where: bonds (distance) C4'-P energy: -74.777 bonds (distance) P-C4' energy: -93.712 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -65.964 tors. eta vs tors. theta energy: -118.086 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1355.449955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.449955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.031439 (E_RNA) where: Base-Base interactions energy: -947.126 where: short stacking energy: -399.209 Base-Backbone interact. energy: -0.147 local terms energy: -411.759259 where: bonds (distance) C4'-P energy: -79.193 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -88.359 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -120.639 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1273.367763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.367763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.927476 (E_RNA) where: Base-Base interactions energy: -878.709 where: short stacking energy: -352.290 Base-Backbone interact. energy: -1.811 local terms energy: -394.408042 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -82.186 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -67.155 tors. eta vs tors. theta energy: -97.989 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1239.291408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.149679 (E_RNA) where: Base-Base interactions energy: -859.966 where: short stacking energy: -357.207 Base-Backbone interact. energy: -0.875 local terms energy: -381.309145 where: bonds (distance) C4'-P energy: -77.187 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -93.046 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -90.581 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1162.017094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.017094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.738859 (E_RNA) where: Base-Base interactions energy: -801.047 where: short stacking energy: -341.883 Base-Backbone interact. energy: -1.294 local terms energy: -360.397574 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -81.679 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1118.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.392774 (E_RNA) where: Base-Base interactions energy: -794.950 where: short stacking energy: -331.646 Base-Backbone interact. energy: 0.177 local terms energy: -324.619924 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1052.776656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.776656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.768217 (E_RNA) where: Base-Base interactions energy: -722.034 where: short stacking energy: -274.982 Base-Backbone interact. energy: 1.901 local terms energy: -333.634815 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1596.440360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.440360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.522912 (E_RNA) where: Base-Base interactions energy: -1120.395 where: short stacking energy: -470.044 Base-Backbone interact. energy: 0.195 local terms energy: -480.322386 where: bonds (distance) C4'-P energy: -88.019 bonds (distance) P-C4' energy: -89.566 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -67.664 tors. eta vs tors. theta energy: -133.529 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1515.023504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.023504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.636665 (E_RNA) where: Base-Base interactions energy: -1030.536 where: short stacking energy: -432.957 Base-Backbone interact. energy: -2.792 local terms energy: -483.308668 where: bonds (distance) C4'-P energy: -96.499 bonds (distance) P-C4' energy: -94.409 flat angles C4'-P-C4' energy: -106.247 flat angles P-C4'-P energy: -69.419 tors. eta vs tors. theta energy: -116.735 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1532.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.174641 (E_RNA) where: Base-Base interactions energy: -1067.563 where: short stacking energy: -453.122 Base-Backbone interact. energy: -1.457 local terms energy: -464.154355 where: bonds (distance) C4'-P energy: -87.464 bonds (distance) P-C4' energy: -87.346 flat angles C4'-P-C4' energy: -96.623 flat angles P-C4'-P energy: -66.602 tors. eta vs tors. theta energy: -126.120 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1404.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.019469 (E_RNA) where: Base-Base interactions energy: -970.462 where: short stacking energy: -444.784 Base-Backbone interact. energy: -1.819 local terms energy: -433.738533 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -99.510 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1406.143803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.143803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.575232 (E_RNA) where: Base-Base interactions energy: -975.776 where: short stacking energy: -426.288 Base-Backbone interact. energy: 0.266 local terms energy: -433.064863 where: bonds (distance) C4'-P energy: -88.440 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -96.159 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -119.252 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1273.127869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.127869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.074530 (E_RNA) where: Base-Base interactions energy: -878.084 where: short stacking energy: -384.415 Base-Backbone interact. energy: -0.952 local terms energy: -396.039071 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -99.255 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -59.919 tors. eta vs tors. theta energy: -100.984 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1284.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.479172 (E_RNA) where: Base-Base interactions energy: -895.400 where: short stacking energy: -368.016 Base-Backbone interact. energy: -1.817 local terms energy: -390.262413 where: bonds (distance) C4'-P energy: -75.420 bonds (distance) P-C4' energy: -78.756 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1153.374605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.374605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.578398 (E_RNA) where: Base-Base interactions energy: -784.161 where: short stacking energy: -323.197 Base-Backbone interact. energy: -0.887 local terms energy: -370.530712 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -77.840 flat angles C4'-P-C4' energy: -89.125 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -74.624 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1186.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.329955 (E_RNA) where: Base-Base interactions energy: -834.706 where: short stacking energy: -355.061 Base-Backbone interact. energy: 4.144 local terms energy: -356.767864 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -89.595 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1070.775769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.775769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.665591 (E_RNA) where: Base-Base interactions energy: -726.544 where: short stacking energy: -297.777 Base-Backbone interact. energy: -0.748 local terms energy: -345.373408 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -79.011 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1598.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.984306 (E_RNA) where: Base-Base interactions energy: -1114.999 where: short stacking energy: -473.975 Base-Backbone interact. energy: 0.440 local terms energy: -484.424555 where: bonds (distance) C4'-P energy: -90.603 bonds (distance) P-C4' energy: -87.590 flat angles C4'-P-C4' energy: -104.459 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -139.893 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1503.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.447349 (E_RNA) where: Base-Base interactions energy: -1057.999 where: short stacking energy: -427.883 Base-Backbone interact. energy: 0.963 local terms energy: -448.411279 where: bonds (distance) C4'-P energy: -87.313 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -75.455 tors. eta vs tors. theta energy: -112.263 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1525.828758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.828758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.146842 (E_RNA) where: Base-Base interactions energy: -1039.210 where: short stacking energy: -456.078 Base-Backbone interact. energy: -3.015 local terms energy: -484.921712 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -85.997 flat angles C4'-P-C4' energy: -101.246 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -135.787 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1444.333222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.333222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.978347 (E_RNA) where: Base-Base interactions energy: -987.705 where: short stacking energy: -451.039 Base-Backbone interact. energy: 3.996 local terms energy: -462.269205 where: bonds (distance) C4'-P energy: -85.497 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -135.025 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1365.906357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.973260 (E_RNA) where: Base-Base interactions energy: -923.449 where: short stacking energy: -399.380 Base-Backbone interact. energy: -1.821 local terms energy: -441.703679 where: bonds (distance) C4'-P energy: -89.102 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -122.979 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1289.481227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.481227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.733344 (E_RNA) where: Base-Base interactions energy: -862.346 where: short stacking energy: -378.671 Base-Backbone interact. energy: -0.543 local terms energy: -428.843833 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -97.300 flat angles C4'-P-C4' energy: -91.042 flat angles P-C4'-P energy: -65.557 tors. eta vs tors. theta energy: -99.499 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1281.168474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.168474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.065034 (E_RNA) where: Base-Base interactions energy: -895.702 where: short stacking energy: -364.741 Base-Backbone interact. energy: -1.163 local terms energy: -386.200133 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -94.879 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1134.374993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.374993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.159690 (E_RNA) where: Base-Base interactions energy: -760.392 where: short stacking energy: -317.536 Base-Backbone interact. energy: -1.842 local terms energy: -373.925434 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -98.080 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1151.209017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.209017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.374525 (E_RNA) where: Base-Base interactions energy: -792.193 where: short stacking energy: -316.639 Base-Backbone interact. energy: -1.799 local terms energy: -359.383219 where: bonds (distance) C4'-P energy: -90.443 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1063.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.920334 (E_RNA) where: Base-Base interactions energy: -752.473 where: short stacking energy: -303.973 Base-Backbone interact. energy: -1.317 local terms energy: -312.129623 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1596.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.094800 (E_RNA) where: Base-Base interactions energy: -1112.368 where: short stacking energy: -484.531 Base-Backbone interact. energy: -1.132 local terms energy: -485.595397 where: bonds (distance) C4'-P energy: -79.400 bonds (distance) P-C4' energy: -93.631 flat angles C4'-P-C4' energy: -101.067 flat angles P-C4'-P energy: -75.569 tors. eta vs tors. theta energy: -135.928 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1520.872025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.872025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.303695 (E_RNA) where: Base-Base interactions energy: -1059.862 where: short stacking energy: -435.351 Base-Backbone interact. energy: -3.215 local terms energy: -458.225934 where: bonds (distance) C4'-P energy: -87.946 bonds (distance) P-C4' energy: -83.658 flat angles C4'-P-C4' energy: -98.268 flat angles P-C4'-P energy: -68.551 tors. eta vs tors. theta energy: -119.804 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1525.887611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.887611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.949321 (E_RNA) where: Base-Base interactions energy: -1051.055 where: short stacking energy: -433.719 Base-Backbone interact. energy: -1.645 local terms energy: -474.248986 where: bonds (distance) C4'-P energy: -84.060 bonds (distance) P-C4' energy: -95.253 flat angles C4'-P-C4' energy: -104.073 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -127.687 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1400.785417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.785417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.084470 (E_RNA) where: Base-Base interactions energy: -982.403 where: short stacking energy: -439.156 Base-Backbone interact. energy: 1.037 local terms energy: -421.718164 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -78.597 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -119.537 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1363.008927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.755617 (E_RNA) where: Base-Base interactions energy: -934.840 where: short stacking energy: -396.113 Base-Backbone interact. energy: -0.093 local terms energy: -429.822857 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -90.678 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -118.088 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1270.457070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.457070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.639857 (E_RNA) where: Base-Base interactions energy: -864.828 where: short stacking energy: -388.145 Base-Backbone interact. energy: -2.983 local terms energy: -403.829386 where: bonds (distance) C4'-P energy: -76.820 bonds (distance) P-C4' energy: -78.909 flat angles C4'-P-C4' energy: -95.907 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -98.929 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1280.233394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.233394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.005003 (E_RNA) where: Base-Base interactions energy: -860.232 where: short stacking energy: -369.112 Base-Backbone interact. energy: -2.431 local terms energy: -419.341557 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -87.285 flat angles C4'-P-C4' energy: -97.592 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -106.564 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1171.498815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.498815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.734952 (E_RNA) where: Base-Base interactions energy: -783.546 where: short stacking energy: -312.028 Base-Backbone interact. energy: -0.958 local terms energy: -388.230695 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -79.416 flat angles C4'-P-C4' energy: -89.191 flat angles P-C4'-P energy: -69.039 tors. eta vs tors. theta energy: -76.826 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1126.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.589990 (E_RNA) where: Base-Base interactions energy: -771.670 where: short stacking energy: -329.582 Base-Backbone interact. energy: -1.765 local terms energy: -355.154984 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -86.172 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1151.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.286789 (E_RNA) where: Base-Base interactions energy: -802.572 where: short stacking energy: -323.506 Base-Backbone interact. energy: -1.492 local terms energy: -351.222262 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1595.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.921999 (E_RNA) where: Base-Base interactions energy: -1089.591 where: short stacking energy: -466.921 Base-Backbone interact. energy: -1.123 local terms energy: -505.207510 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -101.237 flat angles C4'-P-C4' energy: -99.433 flat angles P-C4'-P energy: -83.804 tors. eta vs tors. theta energy: -134.264 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1527.956570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.956570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.613167 (E_RNA) where: Base-Base interactions energy: -1040.949 where: short stacking energy: -450.426 Base-Backbone interact. energy: -3.131 local terms energy: -484.532897 where: bonds (distance) C4'-P energy: -92.423 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -102.513 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -128.012 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1492.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.743106 (E_RNA) where: Base-Base interactions energy: -1027.175 where: short stacking energy: -430.631 Base-Backbone interact. energy: -0.987 local terms energy: -465.582011 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -88.342 flat angles C4'-P-C4' energy: -102.022 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -125.131 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1398.610894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.610894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.275394 (E_RNA) where: Base-Base interactions energy: -972.891 where: short stacking energy: -436.090 Base-Backbone interact. energy: -2.261 local terms energy: -425.123176 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -94.134 flat angles C4'-P-C4' energy: -80.757 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -115.739 Dist. restrs. and SS energy: 1.665 (S_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: 448 Temperature: 1.100000 Total energy: -1349.969824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.969824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.558163 (E_RNA) where: Base-Base interactions energy: -919.407 where: short stacking energy: -406.844 Base-Backbone interact. energy: -1.075 local terms energy: -431.075557 where: bonds (distance) C4'-P energy: -91.123 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -97.225 flat angles P-C4'-P energy: -66.799 tors. eta vs tors. theta energy: -100.521 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1305.585623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.585623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.189487 (E_RNA) where: Base-Base interactions energy: -910.585 where: short stacking energy: -399.988 Base-Backbone interact. energy: -2.742 local terms energy: -393.863380 where: bonds (distance) C4'-P energy: -75.355 bonds (distance) P-C4' energy: -79.956 flat angles C4'-P-C4' energy: -85.544 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -103.452 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1227.321962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.321962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.439678 (E_RNA) where: Base-Base interactions energy: -853.977 where: short stacking energy: -358.563 Base-Backbone interact. energy: -1.906 local terms energy: -374.557310 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -101.888 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1162.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.476810 (E_RNA) where: Base-Base interactions energy: -797.913 where: short stacking energy: -321.713 Base-Backbone interact. energy: -1.977 local terms energy: -364.586458 where: bonds (distance) C4'-P energy: -71.979 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -87.732 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1192.855833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.855833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.232272 (E_RNA) where: Base-Base interactions energy: -814.301 where: short stacking energy: -332.006 Base-Backbone interact. energy: -3.114 local terms energy: -379.817673 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -100.201 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1063.289238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.289238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.756315 (E_RNA) where: Base-Base interactions energy: -739.061 where: short stacking energy: -310.744 Base-Backbone interact. energy: -0.927 local terms energy: -327.768233 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1598.516740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.516740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.524907 (E_RNA) where: Base-Base interactions energy: -1111.720 where: short stacking energy: -460.922 Base-Backbone interact. energy: -2.800 local terms energy: -486.004784 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -94.562 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -78.973 tors. eta vs tors. theta energy: -135.150 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1516.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.932102 (E_RNA) where: Base-Base interactions energy: -1060.874 where: short stacking energy: -457.531 Base-Backbone interact. energy: -2.992 local terms energy: -454.066178 where: bonds (distance) C4'-P energy: -87.604 bonds (distance) P-C4' energy: -84.804 flat angles C4'-P-C4' energy: -99.115 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -123.845 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1482.427571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.427571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.374986 (E_RNA) where: Base-Base interactions energy: -1043.979 where: short stacking energy: -417.042 Base-Backbone interact. energy: -1.798 local terms energy: -438.597418 where: bonds (distance) C4'-P energy: -78.172 bonds (distance) P-C4' energy: -81.660 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -65.352 tors. eta vs tors. theta energy: -117.799 Dist. restrs. and SS energy: 1.947 (S_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: 449 Temperature: 1.050000 Total energy: -1396.536181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.536181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.861332 (E_RNA) where: Base-Base interactions energy: -942.045 where: short stacking energy: -402.106 Base-Backbone interact. energy: -2.660 local terms energy: -453.155443 where: bonds (distance) C4'-P energy: -85.819 bonds (distance) P-C4' energy: -90.424 flat angles C4'-P-C4' energy: -95.142 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -116.782 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1370.317944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.317944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.646569 (E_RNA) where: Base-Base interactions energy: -939.207 where: short stacking energy: -407.875 Base-Backbone interact. energy: -1.260 local terms energy: -432.179157 where: bonds (distance) C4'-P energy: -88.126 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -92.682 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -112.173 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1312.582973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.582973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.591464 (E_RNA) where: Base-Base interactions energy: -886.650 where: short stacking energy: -383.186 Base-Backbone interact. energy: -2.352 local terms energy: -425.589619 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -93.568 flat angles P-C4'-P energy: -70.562 tors. eta vs tors. theta energy: -108.940 Dist. restrs. and SS energy: 2.008 (S_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: 449 Temperature: 1.200000 Total energy: -1271.730027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.730027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.066805 (E_RNA) where: Base-Base interactions energy: -860.813 where: short stacking energy: -384.000 Base-Backbone interact. energy: -0.463 local terms energy: -411.790550 where: bonds (distance) C4'-P energy: -74.010 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -97.010 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -102.645 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1196.615783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.615783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.825952 (E_RNA) where: Base-Base interactions energy: -835.087 where: short stacking energy: -356.884 Base-Backbone interact. energy: -2.093 local terms energy: -360.646342 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -87.662 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1113.134200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.134200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.150396 (E_RNA) where: Base-Base interactions energy: -772.711 where: short stacking energy: -317.310 Base-Backbone interact. energy: -0.958 local terms energy: -340.481211 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1061.639637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.639637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.542773 (E_RNA) where: Base-Base interactions energy: -761.307 where: short stacking energy: -309.734 Base-Backbone interact. energy: -2.511 local terms energy: -299.724849 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1592.063911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.063911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.268176 (E_RNA) where: Base-Base interactions energy: -1116.710 where: short stacking energy: -454.514 Base-Backbone interact. energy: 2.790 local terms energy: -480.348867 where: bonds (distance) C4'-P energy: -99.061 bonds (distance) P-C4' energy: -81.825 flat angles C4'-P-C4' energy: -102.374 flat angles P-C4'-P energy: -71.776 tors. eta vs tors. theta energy: -125.313 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1537.825467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.825467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.864684 (E_RNA) where: Base-Base interactions energy: -1071.649 where: short stacking energy: -470.159 Base-Backbone interact. energy: -2.699 local terms energy: -464.516888 where: bonds (distance) C4'-P energy: -90.157 bonds (distance) P-C4' energy: -90.424 flat angles C4'-P-C4' energy: -89.363 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -127.419 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1483.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.118435 (E_RNA) where: Base-Base interactions energy: -1038.116 where: short stacking energy: -417.074 Base-Backbone interact. energy: 1.715 local terms energy: -447.717326 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -95.076 flat angles P-C4'-P energy: -69.306 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1415.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.675825 (E_RNA) where: Base-Base interactions energy: -965.498 where: short stacking energy: -427.033 Base-Backbone interact. energy: -0.602 local terms energy: -451.575309 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -75.341 tors. eta vs tors. theta energy: -124.474 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1389.207581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.207581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.000433 (E_RNA) where: Base-Base interactions energy: -943.247 where: short stacking energy: -402.235 Base-Backbone interact. energy: 0.008 local terms energy: -450.761296 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -98.283 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -112.605 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1287.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.212946 (E_RNA) where: Base-Base interactions energy: -898.314 where: short stacking energy: -353.578 Base-Backbone interact. energy: -2.591 local terms energy: -390.308556 where: bonds (distance) C4'-P energy: -83.056 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -97.722 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1290.256282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.256282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.439363 (E_RNA) where: Base-Base interactions energy: -899.451 where: short stacking energy: -364.240 Base-Backbone interact. energy: -0.836 local terms energy: -391.152925 where: bonds (distance) C4'-P energy: -70.421 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -99.055 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1217.287349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.287349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.115196 (E_RNA) where: Base-Base interactions energy: -851.103 where: short stacking energy: -351.719 Base-Backbone interact. energy: -0.544 local terms energy: -367.468431 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -76.339 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -89.945 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1093.357766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.357766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.518177 (E_RNA) where: Base-Base interactions energy: -730.226 where: short stacking energy: -287.179 Base-Backbone interact. energy: 2.370 local terms energy: -366.662426 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -89.392 flat angles C4'-P-C4' energy: -88.178 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1085.764343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.764343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.676342 (E_RNA) where: Base-Base interactions energy: -745.530 where: short stacking energy: -317.123 Base-Backbone interact. energy: 0.364 local terms energy: -342.510731 where: bonds (distance) C4'-P energy: -83.504 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1582.289102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.289102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.292834 (E_RNA) where: Base-Base interactions energy: -1083.134 where: short stacking energy: -457.341 Base-Backbone interact. energy: 0.138 local terms energy: -501.296664 where: bonds (distance) C4'-P energy: -95.112 bonds (distance) P-C4' energy: -97.455 flat angles C4'-P-C4' energy: -99.262 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -133.335 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1544.160722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.160722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.334023 (E_RNA) where: Base-Base interactions energy: -1055.674 where: short stacking energy: -473.745 Base-Backbone interact. energy: -1.530 local terms energy: -488.130457 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -87.902 flat angles C4'-P-C4' energy: -107.998 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -134.302 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1494.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.111508 (E_RNA) where: Base-Base interactions energy: -1042.996 where: short stacking energy: -430.857 Base-Backbone interact. energy: -0.831 local terms energy: -452.284930 where: bonds (distance) C4'-P energy: -89.059 bonds (distance) P-C4' energy: -94.537 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -63.128 tors. eta vs tors. theta energy: -114.975 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1388.042944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.042944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.342288 (E_RNA) where: Base-Base interactions energy: -956.529 where: short stacking energy: -402.380 Base-Backbone interact. energy: -1.413 local terms energy: -432.400208 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -87.125 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -62.070 tors. eta vs tors. theta energy: -112.579 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1364.143680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.143680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.951129 (E_RNA) where: Base-Base interactions energy: -933.625 where: short stacking energy: -401.131 Base-Backbone interact. energy: -2.774 local terms energy: -428.552367 where: bonds (distance) C4'-P energy: -90.114 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -93.908 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -102.388 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1296.986504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.986504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.682203 (E_RNA) where: Base-Base interactions energy: -889.572 where: short stacking energy: -377.834 Base-Backbone interact. energy: -3.459 local terms energy: -405.650973 where: bonds (distance) C4'-P energy: -76.886 bonds (distance) P-C4' energy: -83.741 flat angles C4'-P-C4' energy: -92.739 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -105.253 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1247.559954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.559954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.770616 (E_RNA) where: Base-Base interactions energy: -834.566 where: short stacking energy: -332.886 Base-Backbone interact. energy: -2.266 local terms energy: -413.939145 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -82.822 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -97.581 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1217.324045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.324045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.502594 (E_RNA) where: Base-Base interactions energy: -845.394 where: short stacking energy: -341.672 Base-Backbone interact. energy: -1.707 local terms energy: -371.402468 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -64.725 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1109.472415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.472415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.407032 (E_RNA) where: Base-Base interactions energy: -758.523 where: short stacking energy: -329.635 Base-Backbone interact. energy: 0.988 local terms energy: -353.872564 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -86.487 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1069.976211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.976211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.577357 (E_RNA) where: Base-Base interactions energy: -728.488 where: short stacking energy: -300.249 Base-Backbone interact. energy: 0.144 local terms energy: -343.232810 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1589.613697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.613697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.110848 (E_RNA) where: Base-Base interactions energy: -1086.346 where: short stacking energy: -467.794 Base-Backbone interact. energy: -1.424 local terms energy: -503.341434 where: bonds (distance) C4'-P energy: -88.716 bonds (distance) P-C4' energy: -101.192 flat angles C4'-P-C4' energy: -112.223 flat angles P-C4'-P energy: -70.114 tors. eta vs tors. theta energy: -131.096 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1552.367029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.367029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.427748 (E_RNA) where: Base-Base interactions energy: -1075.908 where: short stacking energy: -459.295 Base-Backbone interact. energy: -0.444 local terms energy: -478.075587 where: bonds (distance) C4'-P energy: -88.403 bonds (distance) P-C4' energy: -95.246 flat angles C4'-P-C4' energy: -109.112 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -129.761 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1487.003512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.003512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.058448 (E_RNA) where: Base-Base interactions energy: -1027.298 where: short stacking energy: -406.455 Base-Backbone interact. energy: 5.611 local terms energy: -467.371354 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -91.943 flat angles C4'-P-C4' energy: -112.033 flat angles P-C4'-P energy: -72.323 tors. eta vs tors. theta energy: -113.335 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1436.315947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.315947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.274714 (E_RNA) where: Base-Base interactions energy: -975.878 where: short stacking energy: -397.656 Base-Backbone interact. energy: 0.692 local terms energy: -463.088711 where: bonds (distance) C4'-P energy: -93.675 bonds (distance) P-C4' energy: -88.892 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -120.489 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1336.160656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.160656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.623275 (E_RNA) where: Base-Base interactions energy: -916.129 where: short stacking energy: -392.277 Base-Backbone interact. energy: -1.364 local terms energy: -421.130393 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -83.954 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -113.709 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1295.748689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.748689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.956259 (E_RNA) where: Base-Base interactions energy: -888.470 where: short stacking energy: -384.054 Base-Backbone interact. energy: -0.361 local terms energy: -408.125558 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -85.535 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1259.972612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.972612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.399151 (E_RNA) where: Base-Base interactions energy: -866.461 where: short stacking energy: -364.682 Base-Backbone interact. energy: 2.967 local terms energy: -398.905696 where: bonds (distance) C4'-P energy: -79.451 bonds (distance) P-C4' energy: -81.007 flat angles C4'-P-C4' energy: -83.558 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -97.883 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1202.348883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.348883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.901560 (E_RNA) where: Base-Base interactions energy: -821.580 where: short stacking energy: -364.477 Base-Backbone interact. energy: -2.124 local terms energy: -380.197443 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -92.551 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1111.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.207658 (E_RNA) where: Base-Base interactions energy: -739.929 where: short stacking energy: -327.025 Base-Backbone interact. energy: -0.637 local terms energy: -372.640942 where: bonds (distance) C4'-P energy: -77.321 bonds (distance) P-C4' energy: -86.130 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1030.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.070822 (E_RNA) where: Base-Base interactions energy: -734.223 where: short stacking energy: -305.178 Base-Backbone interact. energy: 3.694 local terms energy: -302.541822 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 2.740 (S_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: 453 Temperature: 0.900000 Total energy: -1590.562640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.562640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.270636 (E_RNA) where: Base-Base interactions energy: -1091.885 where: short stacking energy: -463.660 Base-Backbone interact. energy: -1.917 local terms energy: -499.468572 where: bonds (distance) C4'-P energy: -103.510 bonds (distance) P-C4' energy: -87.905 flat angles C4'-P-C4' energy: -98.882 flat angles P-C4'-P energy: -75.109 tors. eta vs tors. theta energy: -134.062 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1521.220810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.220810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.538349 (E_RNA) where: Base-Base interactions energy: -1042.971 where: short stacking energy: -436.643 Base-Backbone interact. energy: -0.694 local terms energy: -479.872938 where: bonds (distance) C4'-P energy: -92.440 bonds (distance) P-C4' energy: -99.436 flat angles C4'-P-C4' energy: -94.789 flat angles P-C4'-P energy: -69.261 tors. eta vs tors. theta energy: -123.948 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1477.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.922420 (E_RNA) where: Base-Base interactions energy: -1021.668 where: short stacking energy: -420.769 Base-Backbone interact. energy: 1.856 local terms energy: -459.109597 where: bonds (distance) C4'-P energy: -88.758 bonds (distance) P-C4' energy: -91.275 flat angles C4'-P-C4' energy: -88.947 flat angles P-C4'-P energy: -76.351 tors. eta vs tors. theta energy: -113.778 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1424.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.985379 (E_RNA) where: Base-Base interactions energy: -976.984 where: short stacking energy: -418.791 Base-Backbone interact. energy: -2.336 local terms energy: -448.665206 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -90.513 flat angles C4'-P-C4' energy: -96.678 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -123.815 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1347.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.130246 (E_RNA) where: Base-Base interactions energy: -909.678 where: short stacking energy: -406.526 Base-Backbone interact. energy: -1.825 local terms energy: -436.627004 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -85.787 flat angles C4'-P-C4' energy: -100.852 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -117.214 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1278.751005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.751005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.607992 (E_RNA) where: Base-Base interactions energy: -871.930 where: short stacking energy: -375.223 Base-Backbone interact. energy: 0.688 local terms energy: -409.366299 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -89.071 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1269.455906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.455906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.204861 (E_RNA) where: Base-Base interactions energy: -895.275 where: short stacking energy: -395.986 Base-Backbone interact. energy: -0.203 local terms energy: -374.726992 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -74.289 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -101.144 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1207.910285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.910285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.678157 (E_RNA) where: Base-Base interactions energy: -830.384 where: short stacking energy: -354.877 Base-Backbone interact. energy: -2.777 local terms energy: -376.517726 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -95.320 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1103.648046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.648046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.568469 (E_RNA) where: Base-Base interactions energy: -768.551 where: short stacking energy: -334.915 Base-Backbone interact. energy: -1.303 local terms energy: -336.714288 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1066.839004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.839004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.090637 (E_RNA) where: Base-Base interactions energy: -731.475 where: short stacking energy: -305.632 Base-Backbone interact. energy: 0.544 local terms energy: -337.160013 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -88.713 flat angles C4'-P-C4' energy: -71.988 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1602.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.612359 (E_RNA) where: Base-Base interactions energy: -1097.558 where: short stacking energy: -490.350 Base-Backbone interact. energy: -3.171 local terms energy: -502.882811 where: bonds (distance) C4'-P energy: -89.853 bonds (distance) P-C4' energy: -98.762 flat angles C4'-P-C4' energy: -103.982 flat angles P-C4'-P energy: -70.486 tors. eta vs tors. theta energy: -139.800 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1534.395151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.395151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.436176 (E_RNA) where: Base-Base interactions energy: -1045.029 where: short stacking energy: -463.954 Base-Backbone interact. energy: -2.309 local terms energy: -488.098898 where: bonds (distance) C4'-P energy: -83.127 bonds (distance) P-C4' energy: -98.204 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -71.966 tors. eta vs tors. theta energy: -135.092 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1492.396154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.396154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.117520 (E_RNA) where: Base-Base interactions energy: -1025.476 where: short stacking energy: -437.812 Base-Backbone interact. energy: -0.762 local terms energy: -467.879599 where: bonds (distance) C4'-P energy: -80.642 bonds (distance) P-C4' energy: -88.192 flat angles C4'-P-C4' energy: -105.025 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -120.745 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1476.981267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.981267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.145796 (E_RNA) where: Base-Base interactions energy: -1029.916 where: short stacking energy: -437.685 Base-Backbone interact. energy: 1.471 local terms energy: -450.700505 where: bonds (distance) C4'-P energy: -93.352 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -118.267 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1355.681674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.681674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.584487 (E_RNA) where: Base-Base interactions energy: -923.538 where: short stacking energy: -407.458 Base-Backbone interact. energy: 2.833 local terms energy: -435.879467 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -82.767 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -113.680 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1262.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.809293 (E_RNA) where: Base-Base interactions energy: -863.797 where: short stacking energy: -378.745 Base-Backbone interact. energy: 2.715 local terms energy: -401.727895 where: bonds (distance) C4'-P energy: -84.379 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -90.500 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1311.967483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.967483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.397570 (E_RNA) where: Base-Base interactions energy: -884.665 where: short stacking energy: -393.413 Base-Backbone interact. energy: -1.366 local terms energy: -429.365854 where: bonds (distance) C4'-P energy: -82.251 bonds (distance) P-C4' energy: -85.007 flat angles C4'-P-C4' energy: -93.621 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1216.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.952213 (E_RNA) where: Base-Base interactions energy: -828.321 where: short stacking energy: -340.096 Base-Backbone interact. energy: 0.831 local terms energy: -390.462468 where: bonds (distance) C4'-P energy: -89.660 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -93.634 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1100.543225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.000906 (E_RNA) where: Base-Base interactions energy: -782.883 where: short stacking energy: -322.099 Base-Backbone interact. energy: -1.932 local terms energy: -318.186177 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -82.963 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1025.981927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.981927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.964099 (E_RNA) where: Base-Base interactions energy: -699.756 where: short stacking energy: -292.480 Base-Backbone interact. energy: 1.058 local terms energy: -330.265580 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -76.508 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1600.150006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.173119 (E_RNA) where: Base-Base interactions energy: -1091.179 where: short stacking energy: -461.789 Base-Backbone interact. energy: -0.668 local terms energy: -509.326265 where: bonds (distance) C4'-P energy: -97.238 bonds (distance) P-C4' energy: -91.770 flat angles C4'-P-C4' energy: -107.813 flat angles P-C4'-P energy: -78.716 tors. eta vs tors. theta energy: -133.789 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1527.674657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.674657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.976359 (E_RNA) where: Base-Base interactions energy: -1045.412 where: short stacking energy: -453.647 Base-Backbone interact. energy: -2.207 local terms energy: -481.356832 where: bonds (distance) C4'-P energy: -96.557 bonds (distance) P-C4' energy: -86.786 flat angles C4'-P-C4' energy: -98.894 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1479.574029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.574029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.337394 (E_RNA) where: Base-Base interactions energy: -1023.130 where: short stacking energy: -427.706 Base-Backbone interact. energy: -2.131 local terms energy: -455.076276 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -97.723 flat angles C4'-P-C4' energy: -97.014 flat angles P-C4'-P energy: -66.223 tors. eta vs tors. theta energy: -118.396 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1445.467271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.474343 (E_RNA) where: Base-Base interactions energy: -1004.588 where: short stacking energy: -406.318 Base-Backbone interact. energy: -1.609 local terms energy: -440.277722 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -91.103 flat angles C4'-P-C4' energy: -93.877 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -114.320 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1375.348289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.695236 (E_RNA) where: Base-Base interactions energy: -919.324 where: short stacking energy: -410.139 Base-Backbone interact. energy: -0.778 local terms energy: -457.593022 where: bonds (distance) C4'-P energy: -85.344 bonds (distance) P-C4' energy: -96.104 flat angles C4'-P-C4' energy: -100.641 flat angles P-C4'-P energy: -63.081 tors. eta vs tors. theta energy: -112.423 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1331.421574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.421574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.330629 (E_RNA) where: Base-Base interactions energy: -908.765 where: short stacking energy: -400.296 Base-Backbone interact. energy: -0.283 local terms energy: -423.282515 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -95.351 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: -109.244 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1234.611609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.611609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.460663 (E_RNA) where: Base-Base interactions energy: -843.356 where: short stacking energy: -358.429 Base-Backbone interact. energy: -1.881 local terms energy: -392.224256 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -93.615 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -92.946 Dist. restrs. and SS energy: 2.849 (S_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: 455 Temperature: 1.250000 Total energy: -1204.481175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.481175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.949500 (E_RNA) where: Base-Base interactions energy: -832.817 where: short stacking energy: -335.721 Base-Backbone interact. energy: 1.625 local terms energy: -375.757882 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -96.785 flat angles P-C4'-P energy: -57.422 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1141.160008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.160008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.158154 (E_RNA) where: Base-Base interactions energy: -780.630 where: short stacking energy: -333.073 Base-Backbone interact. energy: 1.188 local terms energy: -365.716078 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -83.483 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1057.741782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.741782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.595895 (E_RNA) where: Base-Base interactions energy: -732.298 where: short stacking energy: -283.765 Base-Backbone interact. energy: -1.514 local terms energy: -324.784436 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1578.174448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.174448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.511566 (E_RNA) where: Base-Base interactions energy: -1075.690 where: short stacking energy: -447.679 Base-Backbone interact. energy: 1.218 local terms energy: -505.039960 where: bonds (distance) C4'-P energy: -87.138 bonds (distance) P-C4' energy: -91.019 flat angles C4'-P-C4' energy: -104.345 flat angles P-C4'-P energy: -84.911 tors. eta vs tors. theta energy: -137.628 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1535.149186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.149186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.240022 (E_RNA) where: Base-Base interactions energy: -1045.354 where: short stacking energy: -454.140 Base-Backbone interact. energy: -3.441 local terms energy: -487.445417 where: bonds (distance) C4'-P energy: -85.426 bonds (distance) P-C4' energy: -90.028 flat angles C4'-P-C4' energy: -107.165 flat angles P-C4'-P energy: -71.244 tors. eta vs tors. theta energy: -133.582 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1494.121150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.121150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.987753 (E_RNA) where: Base-Base interactions energy: -1050.211 where: short stacking energy: -461.043 Base-Backbone interact. energy: -1.465 local terms energy: -443.312084 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -92.238 flat angles C4'-P-C4' energy: -101.509 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -121.120 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1441.808339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.808339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.516862 (E_RNA) where: Base-Base interactions energy: -987.819 where: short stacking energy: -400.232 Base-Backbone interact. energy: -1.840 local terms energy: -453.857739 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -100.874 flat angles P-C4'-P energy: -64.492 tors. eta vs tors. theta energy: -126.192 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1313.028785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.028785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.972660 (E_RNA) where: Base-Base interactions energy: -888.215 where: short stacking energy: -387.778 Base-Backbone interact. energy: 1.544 local terms energy: -428.302331 where: bonds (distance) C4'-P energy: -87.095 bonds (distance) P-C4' energy: -82.375 flat angles C4'-P-C4' energy: -96.245 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -104.309 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1299.574966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.574966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.784321 (E_RNA) where: Base-Base interactions energy: -910.390 where: short stacking energy: -382.548 Base-Backbone interact. energy: 1.101 local terms energy: -392.495225 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -78.445 flat angles C4'-P-C4' energy: -93.702 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -105.480 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1227.228845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.228845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.357586 (E_RNA) where: Base-Base interactions energy: -853.318 where: short stacking energy: -368.410 Base-Backbone interact. energy: 0.611 local terms energy: -375.651356 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -94.599 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -102.906 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1194.587135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.587135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.657502 (E_RNA) where: Base-Base interactions energy: -808.240 where: short stacking energy: -334.995 Base-Backbone interact. energy: -1.242 local terms energy: -387.174961 where: bonds (distance) C4'-P energy: -71.444 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1095.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.963297 (E_RNA) where: Base-Base interactions energy: -767.174 where: short stacking energy: -303.733 Base-Backbone interact. energy: -0.857 local terms energy: -329.932602 where: bonds (distance) C4'-P energy: -83.628 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -59.683 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1033.871302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.871302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.367965 (E_RNA) where: Base-Base interactions energy: -697.156 where: short stacking energy: -299.166 Base-Backbone interact. energy: -1.577 local terms energy: -337.635877 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -93.851 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1580.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.877639 (E_RNA) where: Base-Base interactions energy: -1083.222 where: short stacking energy: -454.238 Base-Backbone interact. energy: -1.526 local terms energy: -496.129655 where: bonds (distance) C4'-P energy: -87.312 bonds (distance) P-C4' energy: -101.568 flat angles C4'-P-C4' energy: -104.502 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -134.287 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1522.007699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.007699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.514818 (E_RNA) where: Base-Base interactions energy: -1053.742 where: short stacking energy: -447.608 Base-Backbone interact. energy: -2.627 local terms energy: -467.145858 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -88.017 flat angles C4'-P-C4' energy: -95.975 flat angles P-C4'-P energy: -65.415 tors. eta vs tors. theta energy: -134.353 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1517.560311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.752250 (E_RNA) where: Base-Base interactions energy: -1062.792 where: short stacking energy: -460.729 Base-Backbone interact. energy: -4.335 local terms energy: -452.624685 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -95.036 flat angles C4'-P-C4' energy: -94.390 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -133.874 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1421.807813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.807813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.157329 (E_RNA) where: Base-Base interactions energy: -980.031 where: short stacking energy: -406.930 Base-Backbone interact. energy: -1.137 local terms energy: -441.989013 where: bonds (distance) C4'-P energy: -77.819 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -97.564 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -115.496 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1335.400268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.400268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.477662 (E_RNA) where: Base-Base interactions energy: -913.791 where: short stacking energy: -394.256 Base-Backbone interact. energy: -2.803 local terms energy: -419.883952 where: bonds (distance) C4'-P energy: -84.152 bonds (distance) P-C4' energy: -79.787 flat angles C4'-P-C4' energy: -93.708 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -110.778 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1281.328982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.328982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.784280 (E_RNA) where: Base-Base interactions energy: -874.138 where: short stacking energy: -391.785 Base-Backbone interact. energy: -2.169 local terms energy: -408.477614 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -87.908 flat angles C4'-P-C4' energy: -91.128 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -105.096 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1245.824649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.824649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.423676 (E_RNA) where: Base-Base interactions energy: -873.312 where: short stacking energy: -363.787 Base-Backbone interact. energy: -2.088 local terms energy: -373.023475 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -90.678 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -91.668 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1205.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.201786 (E_RNA) where: Base-Base interactions energy: -814.043 where: short stacking energy: -345.628 Base-Backbone interact. energy: -0.419 local terms energy: -391.739948 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -90.177 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1093.147240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.147240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.906024 (E_RNA) where: Base-Base interactions energy: -743.373 where: short stacking energy: -301.162 Base-Backbone interact. energy: 0.111 local terms energy: -352.643290 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1036.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.715325 (E_RNA) where: Base-Base interactions energy: -710.364 where: short stacking energy: -301.406 Base-Backbone interact. energy: 0.198 local terms energy: -327.548741 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -92.943 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1568.629836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.323116 (E_RNA) where: Base-Base interactions energy: -1069.622 where: short stacking energy: -460.201 Base-Backbone interact. energy: -0.630 local terms energy: -500.071194 where: bonds (distance) C4'-P energy: -91.024 bonds (distance) P-C4' energy: -96.407 flat angles C4'-P-C4' energy: -98.909 flat angles P-C4'-P energy: -71.936 tors. eta vs tors. theta energy: -141.794 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1511.832999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.832999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.902922 (E_RNA) where: Base-Base interactions energy: -1039.645 where: short stacking energy: -450.658 Base-Backbone interact. energy: -2.949 local terms energy: -470.309141 where: bonds (distance) C4'-P energy: -93.303 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -111.369 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -123.591 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1514.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.222578 (E_RNA) where: Base-Base interactions energy: -1041.248 where: short stacking energy: -442.214 Base-Backbone interact. energy: -1.979 local terms energy: -471.995845 where: bonds (distance) C4'-P energy: -86.404 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -109.687 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -125.559 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1433.518084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.518084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.067887 (E_RNA) where: Base-Base interactions energy: -989.155 where: short stacking energy: -402.115 Base-Backbone interact. energy: -5.560 local terms energy: -439.353259 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -102.520 flat angles P-C4'-P energy: -73.263 tors. eta vs tors. theta energy: -109.524 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1314.992982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.992982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.977671 (E_RNA) where: Base-Base interactions energy: -896.173 where: short stacking energy: -390.580 Base-Backbone interact. energy: -1.470 local terms energy: -418.334631 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -109.300 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1281.508704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.508704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.374648 (E_RNA) where: Base-Base interactions energy: -877.670 where: short stacking energy: -378.042 Base-Backbone interact. energy: 0.201 local terms energy: -404.906019 where: bonds (distance) C4'-P energy: -83.905 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1274.576258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.576258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.740278 (E_RNA) where: Base-Base interactions energy: -866.411 where: short stacking energy: -358.243 Base-Backbone interact. energy: -2.207 local terms energy: -408.122451 where: bonds (distance) C4'-P energy: -88.611 bonds (distance) P-C4' energy: -81.361 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -100.004 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1218.634012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.634012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.820816 (E_RNA) where: Base-Base interactions energy: -855.666 where: short stacking energy: -366.879 Base-Backbone interact. energy: 2.593 local terms energy: -367.747899 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -83.855 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -87.721 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1112.382319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.382319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.393648 (E_RNA) where: Base-Base interactions energy: -759.595 where: short stacking energy: -302.491 Base-Backbone interact. energy: 2.218 local terms energy: -356.017330 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1086.118612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.930082 (E_RNA) where: Base-Base interactions energy: -733.957 where: short stacking energy: -305.636 Base-Backbone interact. energy: -0.597 local terms energy: -352.376608 where: bonds (distance) C4'-P energy: -77.295 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1583.563188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.563188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.435666 (E_RNA) where: Base-Base interactions energy: -1089.108 where: short stacking energy: -476.207 Base-Backbone interact. energy: -4.058 local terms energy: -491.269589 where: bonds (distance) C4'-P energy: -85.341 bonds (distance) P-C4' energy: -99.019 flat angles C4'-P-C4' energy: -105.368 flat angles P-C4'-P energy: -65.379 tors. eta vs tors. theta energy: -136.164 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1516.022833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.022833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.619052 (E_RNA) where: Base-Base interactions energy: -1030.376 where: short stacking energy: -446.661 Base-Backbone interact. energy: -2.943 local terms energy: -484.300144 where: bonds (distance) C4'-P energy: -96.629 bonds (distance) P-C4' energy: -94.755 flat angles C4'-P-C4' energy: -101.063 flat angles P-C4'-P energy: -72.144 tors. eta vs tors. theta energy: -119.709 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1481.287361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.287361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.370247 (E_RNA) where: Base-Base interactions energy: -1018.531 where: short stacking energy: -459.600 Base-Backbone interact. energy: 3.181 local terms energy: -467.019784 where: bonds (distance) C4'-P energy: -89.371 bonds (distance) P-C4' energy: -79.750 flat angles C4'-P-C4' energy: -93.681 flat angles P-C4'-P energy: -69.750 tors. eta vs tors. theta energy: -134.468 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1447.181707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.181707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.038002 (E_RNA) where: Base-Base interactions energy: -1023.481 where: short stacking energy: -424.975 Base-Backbone interact. energy: -0.575 local terms energy: -423.982516 where: bonds (distance) C4'-P energy: -81.767 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -98.907 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1345.492037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.492037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.494581 (E_RNA) where: Base-Base interactions energy: -923.050 where: short stacking energy: -384.302 Base-Backbone interact. energy: 0.528 local terms energy: -423.972042 where: bonds (distance) C4'-P energy: -84.121 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -99.200 flat angles P-C4'-P energy: -56.228 tors. eta vs tors. theta energy: -102.720 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1315.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.670418 (E_RNA) where: Base-Base interactions energy: -889.994 where: short stacking energy: -383.568 Base-Backbone interact. energy: 2.288 local terms energy: -430.963965 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -85.103 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -120.126 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1234.688554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.718597 (E_RNA) where: Base-Base interactions energy: -860.830 where: short stacking energy: -361.646 Base-Backbone interact. energy: 0.487 local terms energy: -375.375519 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -75.492 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1202.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.293047 (E_RNA) where: Base-Base interactions energy: -827.688 where: short stacking energy: -336.493 Base-Backbone interact. energy: -0.742 local terms energy: -374.862726 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -93.306 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1090.409362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.409362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.726291 (E_RNA) where: Base-Base interactions energy: -734.726 where: short stacking energy: -323.081 Base-Backbone interact. energy: 0.733 local terms energy: -357.733766 where: bonds (distance) C4'-P energy: -75.931 bonds (distance) P-C4' energy: -72.354 flat angles C4'-P-C4' energy: -86.286 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1039.721645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.721645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.356031 (E_RNA) where: Base-Base interactions energy: -715.643 where: short stacking energy: -295.171 Base-Backbone interact. energy: -1.632 local terms energy: -325.080352 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1560.484344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.484344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.486008 (E_RNA) where: Base-Base interactions energy: -1071.255 where: short stacking energy: -459.583 Base-Backbone interact. energy: -2.161 local terms energy: -490.069926 where: bonds (distance) C4'-P energy: -88.781 bonds (distance) P-C4' energy: -93.334 flat angles C4'-P-C4' energy: -109.551 flat angles P-C4'-P energy: -68.455 tors. eta vs tors. theta energy: -129.948 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1540.553929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.553929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.661324 (E_RNA) where: Base-Base interactions energy: -1069.720 where: short stacking energy: -447.371 Base-Backbone interact. energy: -4.973 local terms energy: -467.968378 where: bonds (distance) C4'-P energy: -84.308 bonds (distance) P-C4' energy: -92.860 flat angles C4'-P-C4' energy: -94.866 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -134.589 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1473.983446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.983446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.114870 (E_RNA) where: Base-Base interactions energy: -1027.252 where: short stacking energy: -437.678 Base-Backbone interact. energy: -0.959 local terms energy: -447.903732 where: bonds (distance) C4'-P energy: -85.488 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -98.135 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -118.332 Dist. restrs. and SS energy: 2.131 (S_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: 460 Temperature: 1.050000 Total energy: -1456.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.051041 (E_RNA) where: Base-Base interactions energy: -1009.140 where: short stacking energy: -421.397 Base-Backbone interact. energy: -0.220 local terms energy: -448.690965 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -91.054 flat angles C4'-P-C4' energy: -96.380 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -119.714 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1354.885574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.885574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.604529 (E_RNA) where: Base-Base interactions energy: -927.744 where: short stacking energy: -415.286 Base-Backbone interact. energy: -0.010 local terms energy: -428.851466 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -81.585 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -113.849 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1276.384076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.384076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.060815 (E_RNA) where: Base-Base interactions energy: -882.057 where: short stacking energy: -352.149 Base-Backbone interact. energy: -1.251 local terms energy: -395.752950 where: bonds (distance) C4'-P energy: -85.444 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -87.702 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1239.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.433590 (E_RNA) where: Base-Base interactions energy: -855.951 where: short stacking energy: -380.157 Base-Backbone interact. energy: 0.012 local terms energy: -386.494968 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -80.235 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -96.552 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1178.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.177302 (E_RNA) where: Base-Base interactions energy: -837.793 where: short stacking energy: -350.411 Base-Backbone interact. energy: 0.272 local terms energy: -342.656073 where: bonds (distance) C4'-P energy: -75.943 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1125.793657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.793657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.295924 (E_RNA) where: Base-Base interactions energy: -793.407 where: short stacking energy: -345.350 Base-Backbone interact. energy: -0.304 local terms energy: -333.585285 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -81.772 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -81.531 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1075.454934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.454934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.899527 (E_RNA) where: Base-Base interactions energy: -733.814 where: short stacking energy: -320.848 Base-Backbone interact. energy: 0.866 local terms energy: -344.951763 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -79.482 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1575.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.220924 (E_RNA) where: Base-Base interactions energy: -1106.814 where: short stacking energy: -472.928 Base-Backbone interact. energy: -1.684 local terms energy: -467.722712 where: bonds (distance) C4'-P energy: -79.758 bonds (distance) P-C4' energy: -80.325 flat angles C4'-P-C4' energy: -105.788 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -131.946 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1515.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.048836 (E_RNA) where: Base-Base interactions energy: -1035.195 where: short stacking energy: -440.446 Base-Backbone interact. energy: -1.123 local terms energy: -481.731068 where: bonds (distance) C4'-P energy: -100.984 bonds (distance) P-C4' energy: -88.344 flat angles C4'-P-C4' energy: -107.892 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -118.027 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1460.388938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.388938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.572195 (E_RNA) where: Base-Base interactions energy: -1009.907 where: short stacking energy: -443.516 Base-Backbone interact. energy: -1.297 local terms energy: -452.368907 where: bonds (distance) C4'-P energy: -78.534 bonds (distance) P-C4' energy: -83.879 flat angles C4'-P-C4' energy: -105.186 flat angles P-C4'-P energy: -62.867 tors. eta vs tors. theta energy: -121.903 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1450.918764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.918764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.507523 (E_RNA) where: Base-Base interactions energy: -1000.942 where: short stacking energy: -421.967 Base-Backbone interact. energy: 1.033 local terms energy: -453.598283 where: bonds (distance) C4'-P energy: -90.043 bonds (distance) P-C4' energy: -81.781 flat angles C4'-P-C4' energy: -91.890 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -113.942 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1314.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.016224 (E_RNA) where: Base-Base interactions energy: -903.661 where: short stacking energy: -379.083 Base-Backbone interact. energy: -2.553 local terms energy: -408.802654 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -86.613 flat angles C4'-P-C4' energy: -92.104 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -98.657 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1285.369931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.369931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.190566 (E_RNA) where: Base-Base interactions energy: -896.080 where: short stacking energy: -363.478 Base-Backbone interact. energy: -4.774 local terms energy: -385.336453 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -71.909 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1251.713562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.713562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.629767 (E_RNA) where: Base-Base interactions energy: -842.034 where: short stacking energy: -357.438 Base-Backbone interact. energy: -4.024 local terms energy: -406.572479 where: bonds (distance) C4'-P energy: -81.551 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -104.522 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1148.824031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.824031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.549685 (E_RNA) where: Base-Base interactions energy: -771.259 where: short stacking energy: -324.120 Base-Backbone interact. energy: -0.485 local terms energy: -381.806062 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -74.283 flat angles C4'-P-C4' energy: -89.215 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1093.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.061208 (E_RNA) where: Base-Base interactions energy: -759.542 where: short stacking energy: -312.973 Base-Backbone interact. energy: 1.118 local terms energy: -336.637379 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1033.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.452244 (E_RNA) where: Base-Base interactions energy: -706.846 where: short stacking energy: -293.461 Base-Backbone interact. energy: 1.164 local terms energy: -329.770712 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1576.681828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.681828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.620276 (E_RNA) where: Base-Base interactions energy: -1100.739 where: short stacking energy: -460.531 Base-Backbone interact. energy: 0.234 local terms energy: -477.115200 where: bonds (distance) C4'-P energy: -83.070 bonds (distance) P-C4' energy: -93.310 flat angles C4'-P-C4' energy: -96.164 flat angles P-C4'-P energy: -72.059 tors. eta vs tors. theta energy: -132.512 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1523.967672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.967672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.392074 (E_RNA) where: Base-Base interactions energy: -1044.079 where: short stacking energy: -449.777 Base-Backbone interact. energy: -1.345 local terms energy: -479.967563 where: bonds (distance) C4'-P energy: -89.648 bonds (distance) P-C4' energy: -90.406 flat angles C4'-P-C4' energy: -103.016 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -126.655 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1484.723495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.723495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.890387 (E_RNA) where: Base-Base interactions energy: -1034.260 where: short stacking energy: -424.440 Base-Backbone interact. energy: -1.298 local terms energy: -450.332476 where: bonds (distance) C4'-P energy: -84.839 bonds (distance) P-C4' energy: -76.563 flat angles C4'-P-C4' energy: -106.069 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -120.121 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1447.442927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.442927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.819062 (E_RNA) where: Base-Base interactions energy: -987.241 where: short stacking energy: -423.079 Base-Backbone interact. energy: 0.003 local terms energy: -463.581510 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -85.648 flat angles C4'-P-C4' energy: -97.061 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -129.161 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1374.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.639086 (E_RNA) where: Base-Base interactions energy: -948.977 where: short stacking energy: -386.361 Base-Backbone interact. energy: 0.796 local terms energy: -429.457881 where: bonds (distance) C4'-P energy: -100.426 bonds (distance) P-C4' energy: -76.625 flat angles C4'-P-C4' energy: -98.851 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1288.103744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.103744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.981987 (E_RNA) where: Base-Base interactions energy: -866.500 where: short stacking energy: -365.228 Base-Backbone interact. energy: -2.461 local terms energy: -421.021788 where: bonds (distance) C4'-P energy: -93.807 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -100.154 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1197.734518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.734518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.485501 (E_RNA) where: Base-Base interactions energy: -830.141 where: short stacking energy: -356.300 Base-Backbone interact. energy: -0.256 local terms energy: -369.088458 where: bonds (distance) C4'-P energy: -78.620 bonds (distance) P-C4' energy: -80.397 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1198.640200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.640200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.320031 (E_RNA) where: Base-Base interactions energy: -827.840 where: short stacking energy: -350.047 Base-Backbone interact. energy: -2.950 local terms energy: -368.530690 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1095.634043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.634043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.632417 (E_RNA) where: Base-Base interactions energy: -768.379 where: short stacking energy: -321.634 Base-Backbone interact. energy: 4.673 local terms energy: -332.926736 where: bonds (distance) C4'-P energy: -70.922 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1079.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.925475 (E_RNA) where: Base-Base interactions energy: -734.051 where: short stacking energy: -299.197 Base-Backbone interact. energy: -2.118 local terms energy: -343.756400 where: bonds (distance) C4'-P energy: -75.694 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1584.388803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.388803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.171087 (E_RNA) where: Base-Base interactions energy: -1093.385 where: short stacking energy: -452.755 Base-Backbone interact. energy: -2.257 local terms energy: -489.529307 where: bonds (distance) C4'-P energy: -96.131 bonds (distance) P-C4' energy: -96.889 flat angles C4'-P-C4' energy: -101.992 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -134.061 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1526.302610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.302610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.009494 (E_RNA) where: Base-Base interactions energy: -1047.811 where: short stacking energy: -467.255 Base-Backbone interact. energy: 0.572 local terms energy: -479.770918 where: bonds (distance) C4'-P energy: -92.963 bonds (distance) P-C4' energy: -87.722 flat angles C4'-P-C4' energy: -105.268 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -127.193 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1456.741855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.741855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.442959 (E_RNA) where: Base-Base interactions energy: -1001.492 where: short stacking energy: -399.785 Base-Backbone interact. energy: -2.774 local terms energy: -454.177478 where: bonds (distance) C4'-P energy: -85.683 bonds (distance) P-C4' energy: -95.234 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -68.486 tors. eta vs tors. theta energy: -110.645 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1401.793680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.793680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.108028 (E_RNA) where: Base-Base interactions energy: -968.429 where: short stacking energy: -411.298 Base-Backbone interact. energy: -2.502 local terms energy: -433.176488 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -116.865 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1353.656062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.656062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.706049 (E_RNA) where: Base-Base interactions energy: -943.679 where: short stacking energy: -386.639 Base-Backbone interact. energy: -3.222 local terms energy: -408.805355 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -92.171 flat angles P-C4'-P energy: -63.715 tors. eta vs tors. theta energy: -107.194 Dist. restrs. and SS energy: 2.050 (S_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: 463 Temperature: 1.150000 Total energy: -1259.597076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.597076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.900527 (E_RNA) where: Base-Base interactions energy: -881.063 where: short stacking energy: -379.820 Base-Backbone interact. energy: 1.930 local terms energy: -381.767668 where: bonds (distance) C4'-P energy: -84.268 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -91.786 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -94.746 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1229.890955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.890955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.499361 (E_RNA) where: Base-Base interactions energy: -860.232 where: short stacking energy: -366.341 Base-Backbone interact. energy: -3.344 local terms energy: -367.923510 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -77.745 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -55.617 tors. eta vs tors. theta energy: -93.514 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1166.249902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.249902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.156364 (E_RNA) where: Base-Base interactions energy: -775.687 where: short stacking energy: -341.227 Base-Backbone interact. energy: -0.187 local terms energy: -392.283126 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -84.803 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1172.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.006632 (E_RNA) where: Base-Base interactions energy: -811.024 where: short stacking energy: -331.824 Base-Backbone interact. energy: -1.883 local terms energy: -362.099659 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -81.943 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1047.628776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.628776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.714193 (E_RNA) where: Base-Base interactions energy: -720.643 where: short stacking energy: -304.271 Base-Backbone interact. energy: 2.774 local terms energy: -334.845463 where: bonds (distance) C4'-P energy: -75.119 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1604.172513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.172513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.318963 (E_RNA) where: Base-Base interactions energy: -1119.346 where: short stacking energy: -486.192 Base-Backbone interact. energy: -1.359 local terms energy: -484.614665 where: bonds (distance) C4'-P energy: -87.271 bonds (distance) P-C4' energy: -91.717 flat angles C4'-P-C4' energy: -100.654 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -141.287 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1507.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.076289 (E_RNA) where: Base-Base interactions energy: -1055.527 where: short stacking energy: -463.495 Base-Backbone interact. energy: -1.709 local terms energy: -452.840234 where: bonds (distance) C4'-P energy: -82.645 bonds (distance) P-C4' energy: -81.447 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -131.030 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1473.630436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.630436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.958516 (E_RNA) where: Base-Base interactions energy: -1007.562 where: short stacking energy: -437.489 Base-Backbone interact. energy: -4.012 local terms energy: -463.384555 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -85.935 flat angles C4'-P-C4' energy: -93.868 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -133.319 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1388.879376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.879376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.093494 (E_RNA) where: Base-Base interactions energy: -953.430 where: short stacking energy: -393.851 Base-Backbone interact. energy: -3.677 local terms energy: -432.986567 where: bonds (distance) C4'-P energy: -73.516 bonds (distance) P-C4' energy: -93.247 flat angles C4'-P-C4' energy: -96.772 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -112.892 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1351.606370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.606370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.838051 (E_RNA) where: Base-Base interactions energy: -926.872 where: short stacking energy: -388.217 Base-Backbone interact. energy: 2.259 local terms energy: -429.225183 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -86.546 flat angles C4'-P-C4' energy: -99.151 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -110.758 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1230.621897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.621897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.638986 (E_RNA) where: Base-Base interactions energy: -831.885 where: short stacking energy: -359.086 Base-Backbone interact. energy: -3.188 local terms energy: -397.566074 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -87.343 flat angles C4'-P-C4' energy: -97.275 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1234.394907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.394907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.918578 (E_RNA) where: Base-Base interactions energy: -848.427 where: short stacking energy: -364.122 Base-Backbone interact. energy: 2.373 local terms energy: -390.864513 where: bonds (distance) C4'-P energy: -83.204 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1164.932784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.932784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.996148 (E_RNA) where: Base-Base interactions energy: -801.705 where: short stacking energy: -331.452 Base-Backbone interact. energy: -0.458 local terms energy: -364.833170 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -90.654 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -80.499 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1154.092453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.092453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.844088 (E_RNA) where: Base-Base interactions energy: -815.946 where: short stacking energy: -341.432 Base-Backbone interact. energy: -0.547 local terms energy: -339.351508 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -66.038 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -90.879 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1078.557424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.868519 (E_RNA) where: Base-Base interactions energy: -733.073 where: short stacking energy: -313.361 Base-Backbone interact. energy: -1.584 local terms energy: -347.211039 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -85.434 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1597.310411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.310411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.241379 (E_RNA) where: Base-Base interactions energy: -1104.967 where: short stacking energy: -480.646 Base-Backbone interact. energy: 1.474 local terms energy: -494.747898 where: bonds (distance) C4'-P energy: -87.498 bonds (distance) P-C4' energy: -87.701 flat angles C4'-P-C4' energy: -106.742 flat angles P-C4'-P energy: -74.607 tors. eta vs tors. theta energy: -138.200 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1521.659865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.659865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.309267 (E_RNA) where: Base-Base interactions energy: -1047.862 where: short stacking energy: -463.710 Base-Backbone interact. energy: -2.660 local terms energy: -473.787118 where: bonds (distance) C4'-P energy: -93.309 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -98.581 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -136.668 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1452.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.350488 (E_RNA) where: Base-Base interactions energy: -995.916 where: short stacking energy: -420.743 Base-Backbone interact. energy: -4.907 local terms energy: -453.527358 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -99.468 flat angles P-C4'-P energy: -67.802 tors. eta vs tors. theta energy: -119.237 Dist. restrs. and SS energy: 1.818 (S_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: 465 Temperature: 1.050000 Total energy: -1403.930350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.930350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.354190 (E_RNA) where: Base-Base interactions energy: -953.141 where: short stacking energy: -414.448 Base-Backbone interact. energy: 1.399 local terms energy: -453.612574 where: bonds (distance) C4'-P energy: -83.832 bonds (distance) P-C4' energy: -89.986 flat angles C4'-P-C4' energy: -99.837 flat angles P-C4'-P energy: -68.204 tors. eta vs tors. theta energy: -111.753 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1379.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.552194 (E_RNA) where: Base-Base interactions energy: -971.262 where: short stacking energy: -406.229 Base-Backbone interact. energy: -1.733 local terms energy: -409.557215 where: bonds (distance) C4'-P energy: -79.726 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -106.477 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1289.819754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.819754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.201926 (E_RNA) where: Base-Base interactions energy: -892.699 where: short stacking energy: -376.216 Base-Backbone interact. energy: -2.115 local terms energy: -397.387198 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -91.187 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1209.890396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.890396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.354676 (E_RNA) where: Base-Base interactions energy: -805.170 where: short stacking energy: -339.739 Base-Backbone interact. energy: -1.085 local terms energy: -406.100293 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -93.019 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1209.738563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.566901 (E_RNA) where: Base-Base interactions energy: -829.185 where: short stacking energy: -352.561 Base-Backbone interact. energy: -0.609 local terms energy: -380.772846 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -100.167 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1143.945913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.945913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.715783 (E_RNA) where: Base-Base interactions energy: -779.347 where: short stacking energy: -320.407 Base-Backbone interact. energy: 0.922 local terms energy: -367.290789 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1106.159322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.159322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.881824 (E_RNA) where: Base-Base interactions energy: -740.694 where: short stacking energy: -308.861 Base-Backbone interact. energy: -2.314 local terms energy: -364.874037 where: bonds (distance) C4'-P energy: -91.625 bonds (distance) P-C4' energy: -75.314 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1601.425729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.425729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.038724 (E_RNA) where: Base-Base interactions energy: -1114.737 where: short stacking energy: -476.932 Base-Backbone interact. energy: -5.072 local terms energy: -483.229537 where: bonds (distance) C4'-P energy: -90.222 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -104.485 flat angles P-C4'-P energy: -64.252 tors. eta vs tors. theta energy: -139.003 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1562.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.932043 (E_RNA) where: Base-Base interactions energy: -1065.123 where: short stacking energy: -478.481 Base-Backbone interact. energy: -2.293 local terms energy: -495.516767 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -96.461 flat angles C4'-P-C4' energy: -109.546 flat angles P-C4'-P energy: -68.470 tors. eta vs tors. theta energy: -139.784 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1490.525084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.525084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.853277 (E_RNA) where: Base-Base interactions energy: -1033.618 where: short stacking energy: -448.787 Base-Backbone interact. energy: -1.699 local terms energy: -456.536785 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -91.322 flat angles P-C4'-P energy: -67.925 tors. eta vs tors. theta energy: -128.118 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1420.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.579250 (E_RNA) where: Base-Base interactions energy: -1022.057 where: short stacking energy: -427.738 Base-Backbone interact. energy: 1.575 local terms energy: -402.097871 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1397.461594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.812121 (E_RNA) where: Base-Base interactions energy: -982.323 where: short stacking energy: -417.799 Base-Backbone interact. energy: -1.177 local terms energy: -415.312793 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -82.161 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -111.884 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1345.941890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.941890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.877636 (E_RNA) where: Base-Base interactions energy: -916.466 where: short stacking energy: -399.442 Base-Backbone interact. energy: -1.220 local terms energy: -432.191220 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -87.382 flat angles C4'-P-C4' energy: -95.181 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1206.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.161296 (E_RNA) where: Base-Base interactions energy: -829.471 where: short stacking energy: -338.720 Base-Backbone interact. energy: 1.155 local terms energy: -378.844624 where: bonds (distance) C4'-P energy: -71.726 bonds (distance) P-C4' energy: -93.467 flat angles C4'-P-C4' energy: -84.954 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -74.115 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1178.162182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.162182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.688300 (E_RNA) where: Base-Base interactions energy: -846.464 where: short stacking energy: -353.890 Base-Backbone interact. energy: -1.330 local terms energy: -331.894648 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -80.272 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1117.632778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.632778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.884852 (E_RNA) where: Base-Base interactions energy: -764.892 where: short stacking energy: -324.570 Base-Backbone interact. energy: 2.687 local terms energy: -358.679897 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1080.789516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.789516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.824826 (E_RNA) where: Base-Base interactions energy: -742.166 where: short stacking energy: -305.423 Base-Backbone interact. energy: 2.650 local terms energy: -343.308605 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -87.260 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1588.855291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.855291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.009220 (E_RNA) where: Base-Base interactions energy: -1126.421 where: short stacking energy: -476.766 Base-Backbone interact. energy: -1.688 local terms energy: -461.900399 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -92.744 flat angles P-C4'-P energy: -70.224 tors. eta vs tors. theta energy: -139.487 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1561.742682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.841438 (E_RNA) where: Base-Base interactions energy: -1078.783 where: short stacking energy: -470.447 Base-Backbone interact. energy: -2.136 local terms energy: -481.921914 where: bonds (distance) C4'-P energy: -84.651 bonds (distance) P-C4' energy: -87.993 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -65.581 tors. eta vs tors. theta energy: -142.077 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1475.595222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.595222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.877986 (E_RNA) where: Base-Base interactions energy: -1026.614 where: short stacking energy: -442.654 Base-Backbone interact. energy: -5.936 local terms energy: -445.327542 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -85.931 flat angles C4'-P-C4' energy: -90.041 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -129.986 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1412.557639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.557639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.469456 (E_RNA) where: Base-Base interactions energy: -978.366 where: short stacking energy: -422.826 Base-Backbone interact. energy: -3.814 local terms energy: -431.288830 where: bonds (distance) C4'-P energy: -79.790 bonds (distance) P-C4' energy: -86.362 flat angles C4'-P-C4' energy: -89.348 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -113.280 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1349.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.719862 (E_RNA) where: Base-Base interactions energy: -918.276 where: short stacking energy: -380.062 Base-Backbone interact. energy: -1.742 local terms energy: -430.701964 where: bonds (distance) C4'-P energy: -87.207 bonds (distance) P-C4' energy: -101.835 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -97.482 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1343.017432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.017432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.300044 (E_RNA) where: Base-Base interactions energy: -934.005 where: short stacking energy: -397.019 Base-Backbone interact. energy: -3.951 local terms energy: -406.343352 where: bonds (distance) C4'-P energy: -72.078 bonds (distance) P-C4' energy: -82.594 flat angles C4'-P-C4' energy: -89.758 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -108.007 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1208.812968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.812968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.053741 (E_RNA) where: Base-Base interactions energy: -834.821 where: short stacking energy: -350.033 Base-Backbone interact. energy: 0.336 local terms energy: -374.568241 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -85.788 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -81.075 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1166.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.595877 (E_RNA) where: Base-Base interactions energy: -796.308 where: short stacking energy: -350.957 Base-Backbone interact. energy: -1.864 local terms energy: -369.423359 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -81.022 flat angles C4'-P-C4' energy: -86.128 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1115.961782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.961782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.855444 (E_RNA) where: Base-Base interactions energy: -762.347 where: short stacking energy: -300.821 Base-Backbone interact. energy: -0.371 local terms energy: -354.137611 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -84.388 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1065.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.837328 (E_RNA) where: Base-Base interactions energy: -716.292 where: short stacking energy: -311.689 Base-Backbone interact. energy: 1.829 local terms energy: -353.375248 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -86.524 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1591.483906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.483906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.206250 (E_RNA) where: Base-Base interactions energy: -1118.329 where: short stacking energy: -455.272 Base-Backbone interact. energy: -2.707 local terms energy: -472.169448 where: bonds (distance) C4'-P energy: -98.923 bonds (distance) P-C4' energy: -88.372 flat angles C4'-P-C4' energy: -98.863 flat angles P-C4'-P energy: -59.629 tors. eta vs tors. theta energy: -126.382 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1569.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.107519 (E_RNA) where: Base-Base interactions energy: -1089.782 where: short stacking energy: -490.049 Base-Backbone interact. energy: -0.708 local terms energy: -479.617271 where: bonds (distance) C4'-P energy: -92.043 bonds (distance) P-C4' energy: -90.179 flat angles C4'-P-C4' energy: -103.461 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -128.491 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1463.682024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.682024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.917448 (E_RNA) where: Base-Base interactions energy: -989.340 where: short stacking energy: -437.215 Base-Backbone interact. energy: -2.718 local terms energy: -473.859281 where: bonds (distance) C4'-P energy: -83.103 bonds (distance) P-C4' energy: -100.565 flat angles C4'-P-C4' energy: -97.620 flat angles P-C4'-P energy: -73.382 tors. eta vs tors. theta energy: -119.189 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1467.163825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.163825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.686918 (E_RNA) where: Base-Base interactions energy: -996.649 where: short stacking energy: -452.731 Base-Backbone interact. energy: -2.439 local terms energy: -470.598913 where: bonds (distance) C4'-P energy: -83.456 bonds (distance) P-C4' energy: -87.778 flat angles C4'-P-C4' energy: -105.256 flat angles P-C4'-P energy: -60.247 tors. eta vs tors. theta energy: -133.861 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1369.130741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.130741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.938136 (E_RNA) where: Base-Base interactions energy: -945.713 where: short stacking energy: -402.474 Base-Backbone interact. energy: -3.284 local terms energy: -421.940904 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -79.538 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -71.219 tors. eta vs tors. theta energy: -110.030 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1283.181295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.181295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.797903 (E_RNA) where: Base-Base interactions energy: -869.992 where: short stacking energy: -400.143 Base-Backbone interact. energy: -2.285 local terms energy: -411.520529 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -87.651 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -107.447 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1175.950629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.950629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.921017 (E_RNA) where: Base-Base interactions energy: -800.149 where: short stacking energy: -336.812 Base-Backbone interact. energy: -0.461 local terms energy: -377.311271 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -83.553 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1155.068225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.045205 (E_RNA) where: Base-Base interactions energy: -789.372 where: short stacking energy: -338.317 Base-Backbone interact. energy: -0.873 local terms energy: -367.799682 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -80.794 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1112.831240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.831240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.947873 (E_RNA) where: Base-Base interactions energy: -769.239 where: short stacking energy: -319.930 Base-Backbone interact. energy: -0.930 local terms energy: -343.778383 where: bonds (distance) C4'-P energy: -72.778 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -83.894 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1069.453052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.453052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.505232 (E_RNA) where: Base-Base interactions energy: -744.716 where: short stacking energy: -314.711 Base-Backbone interact. energy: -2.459 local terms energy: -328.329287 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)